LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (5.00921 2.89207 136.959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67894 5.78413 7.08409 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13984 -329.13984 3401.7195 -525.29402 -525.29402 11255.747 -329.13984 0 100 -330.08841 -330.08841 -38.482061 43.735045 -122.16006 -37.021166 -330.08841 0 200 -330.0936 -330.0936 -32.940606 -33.704213 -37.239451 -27.878153 -330.0936 0 300 -330.09744 -330.09744 0.52612468 10.488879 7.6229486 -16.533454 -330.09744 0 400 -330.09769 -330.09769 -3.2212854 -7.703661 -12.173179 10.212984 -330.09769 0 500 -330.41301 -330.41301 265.65248 828.63847 -39.984616 8.3035711 -330.41301 0 600 -330.49793 -330.49793 -236.27143 -93.619117 -428.72655 -186.46863 -330.49793 0 700 -330.5252 -330.5252 -43.526285 91.950976 -8.5835762 -213.94625 -330.5252 0 800 -330.54385 -330.54385 -61.495765 21.963946 -152.98844 -53.462797 -330.54385 0 900 -330.55416 -330.55416 4.9867412 9.1333678 33.672504 -27.845648 -330.55416 0 1000 -330.55811 -330.55811 35.085763 22.202234 5.4220685 77.632986 -330.55811 0 1100 -330.55947 -330.55947 -5.2878944 32.743741 -83.340054 34.732629 -330.55947 0 1200 -330.56074 -330.56074 -12.167181 -41.59982 5.9754491 -0.87717084 -330.56074 0 1300 -330.56487 -330.56487 45.620382 71.16004 28.992701 36.708405 -330.56487 0 1400 -330.56512 -330.56512 -7.9376458 -7.6406578 -13.490614 -2.6816652 -330.56512 0 1500 -330.56569 -330.56569 -21.192539 -21.409389 -100.64287 58.474643 -330.56569 0 1600 -330.56606 -330.56606 0.90377414 7.2297749 -9.2555947 4.7371422 -330.56606 0 1700 -330.56609 -330.56609 1.5727676 3.4176606 4.8486514 -3.5480093 -330.56609 0 1800 -330.56619 -330.56619 4.8661479 8.5126207 -4.8832931 10.969116 -330.56619 0 1900 -330.56619 -330.56619 5.5889064 -0.9663976 10.033906 7.6992108 -330.56619 0 2000 -330.5662 -330.5662 -0.7580481 4.2463711 -2.7233945 -3.7971209 -330.5662 0 2100 -330.5662 -330.5662 -7.9160198 -4.8481456 -8.8867224 -10.013191 -330.5662 0 2200 -330.5662 -330.5662 0.69892378 -0.68367479 2.4587588 0.32168728 -330.5662 0 2300 -330.5662 -330.5662 -0.45271695 -0.87892787 -0.29897488 -0.1802481 -330.5662 0 2400 -330.5662 -330.5662 0.030325558 0.074302402 -0.017578184 0.034252456 -330.5662 0 2500 -330.5662 -330.5662 -0.071168735 0.038592917 -0.17485875 -0.077240373 -330.5662 0 2600 -330.5662 -330.5662 0.003648718 -0.052770982 0.17743572 -0.11371859 -330.5662 0 2682 -330.5662 -330.5662 0.022740211 0.055308177 0.019201793 -0.0062893351 -330.5662 0 Loop time of 4.81741 on 1 procs for 2682 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 = -329.139841529 -330.566199692 -330.566199692 Force two-norm initial, final = 15.1216 7.3643e-05 Force max component initial, final = 13.939 6.86479e-05 Final line search alpha, max atom move = 1 6.86479e-05 Iterations, force evaluations = 2682 5362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3273 | 3.3273 | 3.3273 | 0.0 | 69.07 Neigh | 0.82995 | 0.82995 | 0.82995 | 0.0 | 17.23 Comm | 0.21574 | 0.21574 | 0.21574 | 0.0 | 4.48 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4439 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1265 Dangerous builds = 787 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2682 -329.0025 -329.0025 3663.9789 1425.8263 -2429.8818 11995.992 -329.0025 0 2700 -329.96939 -329.96939 1429.6304 513.77085 1941.5596 1833.5607 -329.96939 0 2800 -330.32502 -330.32502 -1698.9472 -681.29129 -1698.0605 -2717.4898 -330.32502 0 2900 -330.41787 -330.41787 -9.0732195 -11.715172 44.576302 -60.080789 -330.41787 0 3000 -330.52851 -330.52851 89.392068 54.71586 251.65269 -38.192344 -330.52851 0 3100 -330.55339 -330.55339 -72.393207 44.138652 -41.75277 -219.5655 -330.55339 0 3200 -330.55705 -330.55705 74.764831 103.76975 -22.885185 143.40992 -330.55705 0 3300 -330.55872 -330.55872 -39.570829 -54.281144 -21.318612 -43.11273 -330.55872 0 3400 -330.55917 -330.55917 -5.9073289 -14.696639 -3.8546399 0.82929245 -330.55917 0 3500 -330.5594 -330.5594 -21.728767 -29.522799 -3.2344217 -32.42908 -330.5594 0 3600 -330.55962 -330.55962 -5.8132451 4.4471858 -12.99565 -8.8912713 -330.55962 0 3700 -330.55985 -330.55985 -3.5819546 -4.6172674 -2.1149268 -4.0136696 -330.55985 0 3800 -330.55986 -330.55986 -1.2026979 -0.1710665 -1.0595889 -2.3774382 -330.55986 0 3900 -330.55988 -330.55988 -0.19040575 1.6605116 1.5328218 -3.7645506 -330.55988 0 4000 -330.5599 -330.5599 -3.2123572 -4.4874222 -0.57158371 -4.5780658 -330.5599 0 4100 -330.5599 -330.5599 0.59822314 0.66136538 1.2077478 -0.074443723 -330.5599 0 4200 -330.5599 -330.5599 0.60173939 0.77354857 0.27013412 0.76153547 -330.5599 0 4300 -330.55991 -330.55991 0.42061718 0.39304067 0.51908422 0.34972666 -330.55991 0 4400 -330.55991 -330.55991 0.43229148 0.26143048 0.68879941 0.34664454 -330.55991 0 4500 -330.55991 -330.55991 -0.15579002 -0.019319195 -0.2215007 -0.22655017 -330.55991 0 4600 -330.55991 -330.55991 -0.30126693 -0.045476288 -0.38678026 -0.47154423 -330.55991 0 4700 -330.55991 -330.55991 -0.437363 -0.47287647 -0.28339889 -0.55581364 -330.55991 0 4800 -330.55991 -330.55991 0.062392171 0.30006948 0.0078084967 -0.12070146 -330.55991 0 4900 -330.55991 -330.55991 -0.10113975 -0.13882028 -0.10720466 -0.057394323 -330.55991 0 5000 -330.55991 -330.55991 0.017477024 0.022836458 0.013528308 0.016066306 -330.55991 0 5100 -330.55991 -330.55991 0.022687502 0.030688402 0.015995 0.021379105 -330.55991 0 5200 -330.55991 -330.55991 -0.00072548931 -0.0011791017 -0.00025709073 -0.0007402755 -330.55991 0 5300 -330.55991 -330.55991 4.5919919e-07 -3.3934751e-05 3.0160378e-05 5.1519709e-06 -330.55991 0 5395 -330.55991 -330.55991 -5.3077155e-05 -0.0001594645 2.999018e-05 -2.9757144e-05 -330.55991 0 Loop time of 3.13094 on 1 procs for 2713 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 = -329.002498241 -330.559906997 -330.559906997 Force two-norm initial, final = 16.4344 2.05219e-07 Force max component initial, final = 14.8528 1.9694e-07 Final line search alpha, max atom move = 1 1.9694e-07 Iterations, force evaluations = 2713 5423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4889 | 2.4889 | 2.4889 | 0.0 | 79.49 Neigh | 0.27259 | 0.27259 | 0.27259 | 0.0 | 8.71 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 3.78 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2504 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 668 Dangerous builds = 387 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5395 -330.55991 -330.55991 -5.307713e-05 -0.0001594645 2.9990169e-05 -2.9757058e-05 -330.55991 0 5400 -330.55991 -330.55991 -4.5064698e-05 -4.5005314e-05 -4.5289213e-05 -4.4899567e-05 -330.55991 0 5500 -330.55991 -330.55991 -1.2396387e-08 -1.8468768e-08 -1.3466901e-08 -5.2534927e-09 -330.55991 0 5506 -330.55991 -330.55991 1.2952891e-09 4.7334343e-09 5.0582278e-09 -5.9057948e-09 -330.55991 0 Loop time of 0.192406 on 1 procs for 111 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 = -330.559906997 -330.559906997 -330.559906997 Force two-norm initial, final = 2.04852e-07 1.31305e-11 Force max component initial, final = 1.97445e-07 7.3124e-12 Final line search alpha, max atom move = 1 7.3124e-12 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15262 | 0.15262 | 0.15262 | 0.0 | 79.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030204 | 0.030204 | 0.030204 | 0.0 | 15.70 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.06 Other | | 0.009417 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5506 -330.55042 -330.55042 17.076823 -229.08865 221.62191 58.697205 -330.55042 0 5600 -330.55056 -330.55056 0.4596362 0.40493811 0.51509465 0.45887582 -330.55056 0 5700 -330.55056 -330.55056 0.21857413 -0.21087089 0.29160306 0.57499021 -330.55056 0 5800 -330.55056 -330.55056 -9.6509332e-05 0.0012099374 -0.0026165596 0.0011170942 -330.55056 0 5900 -330.55056 -330.55056 -4.907629e-05 -6.5383308e-05 -6.0344299e-05 -2.1501263e-05 -330.55056 0 5939 -330.55056 -330.55056 2.5493017e-07 6.0916475e-07 2.0134819e-07 -4.5722419e-08 -330.55056 0 Loop time of 0.714318 on 1 procs for 433 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 = -330.550415438 -330.550559761 -330.550559761 Force two-norm initial, final = 0.402206 8.01447e-10 Force max component initial, final = 0.283651 7.5451e-10 Final line search alpha, max atom move = 1 7.5451e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60721 | 0.60721 | 0.60721 | 0.0 | 85.01 Neigh | 0.020786 | 0.020786 | 0.020786 | 0.0 | 2.91 Comm | 0.026806 | 0.026806 | 0.026806 | 0.0 | 3.75 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.07 Other | | 0.05897 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 5939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5939 -330.52583 -330.52583 43.030948 -237.70186 217.09795 149.69674 -330.52583 0 6000 -330.52622 -330.52622 -4.4326407 -9.1418243 -0.33571414 -3.8203835 -330.52622 0 6100 -330.52622 -330.52622 2.0166606 1.8051435 2.6668419 1.5779963 -330.52622 0 6200 -330.52622 -330.52622 -0.0018529854 0.026309334 -0.0058431251 -0.026025165 -330.52622 0 6300 -330.52622 -330.52622 -6.9146714e-07 -8.9140382e-07 -1.1475641e-06 -3.5433502e-08 -330.52622 0 6400 -330.52622 -330.52622 7.0045933e-08 3.6984686e-07 -1.8104949e-07 2.1340429e-08 -330.52622 0 6483 -330.52622 -330.52622 -4.4350212e-09 -4.1863481e-09 -4.8826223e-09 -4.2360931e-09 -330.52622 0 Loop time of 0.925805 on 1 procs for 544 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 = -330.52583071 -330.52622288 -330.52622288 Force two-norm initial, final = 0.443941 1.03413e-11 Force max component initial, final = 0.294321 6.04432e-12 Final line search alpha, max atom move = 1 6.04432e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82109 | 0.82109 | 0.82109 | 0.0 | 88.69 Neigh | 0.011623 | 0.011623 | 0.011623 | 0.0 | 1.26 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 1.50 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.07 Other | | 0.07845 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 6483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6483 -330.49209 -330.49209 59.151404 -228.17442 200.84435 204.78428 -330.49209 0 6500 -330.49266 -330.49266 -21.107039 -56.997324 2.8136288 -9.137423 -330.49266 0 6600 -330.49271 -330.49271 -0.37773918 -0.6107502 -0.99533318 0.47286584 -330.49271 0 6700 -330.49271 -330.49271 -0.22835281 0.2202068 -0.69254211 -0.21272313 -330.49271 0 6800 -330.49271 -330.49271 -0.025889312 0.0052483699 -0.070516401 -0.012399906 -330.49271 0 6900 -330.49271 -330.49271 -0.0025668576 -0.0068405622 -0.0020811996 0.0012211889 -330.49271 0 6957 -330.49271 -330.49271 -0.0011130524 -0.0010550205 -0.0010765726 -0.001207564 -330.49271 0 Loop time of 0.776116 on 1 procs for 474 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.492092981 -330.492713897 -330.492713897 Force two-norm initial, final = 0.461556 2.42167e-06 Force max component initial, final = 0.282536 1.4951e-06 Final line search alpha, max atom move = 1 1.4951e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60662 | 0.60662 | 0.60662 | 0.0 | 78.16 Neigh | 0.067988 | 0.067988 | 0.067988 | 0.0 | 8.76 Comm | 0.011955 | 0.011955 | 0.011955 | 0.0 | 1.54 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.089 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 6957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6957 -330.4548 -330.4548 70.34074 -198.27183 177.77543 231.51862 -330.4548 0 7000 -330.45548 -330.45548 -14.362629 -0.24113023 -16.617205 -26.22955 -330.45548 0 7100 -330.45552 -330.45552 -1.088575 -0.94573861 -0.26894247 -2.0510439 -330.45552 0 7200 -330.45552 -330.45552 0.72623111 0.67725621 0.58126773 0.92016939 -330.45552 0 7300 -330.45552 -330.45552 -0.048325849 -0.42217832 0.32342425 -0.046223474 -330.45552 0 7400 -330.45552 -330.45552 0.019714726 0.012719872 0.03080277 0.015621537 -330.45552 0 7500 -330.45552 -330.45552 8.4716708e-05 3.8755276e-05 -0.00048028155 0.0006956764 -330.45552 0 7600 -330.45552 -330.45552 9.0778769e-06 1.2431064e-05 7.9644385e-06 6.8381281e-06 -330.45552 0 7700 -330.45552 -330.45552 -4.6334461e-08 -1.8889598e-06 2.3349454e-06 -5.8498899e-07 -330.45552 0 7743 -330.45552 -330.45552 -1.8456448e-09 -1.2427431e-09 -3.1130828e-09 -1.1811086e-09 -330.45552 0 Loop time of 1.14938 on 1 procs for 786 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 = -330.454802232 -330.455518051 -330.455518051 Force two-norm initial, final = 0.447062 8.58374e-12 Force max component initial, final = 0.286693 3.85461e-12 Final line search alpha, max atom move = 1 3.85461e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91724 | 0.91724 | 0.91724 | 0.0 | 79.80 Neigh | 0.076234 | 0.076234 | 0.076234 | 0.0 | 6.63 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 1.83 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.1338 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7743 -330.41882 -330.41882 77.223349 -142.35101 147.90639 226.11466 -330.41882 0 7800 -330.41945 -330.41945 -2.148612 1.7563968 -5.9104352 -2.2917976 -330.41945 0 7900 -330.41946 -330.41946 0.58546124 0.77885839 0.21576304 0.76176228 -330.41946 0 8000 -330.41946 -330.41946 0.35036384 0.81231396 -0.29765747 0.53643503 -330.41946 0 8100 -330.41946 -330.41946 -1.2621309 -1.5693087 -1.2776956 -0.93938847 -330.41946 0 8200 -330.41946 -330.41946 0.029237753 0.023617935 0.030854101 0.033241223 -330.41946 0 8300 -330.41946 -330.41946 0.010146216 0.0027843117 0.017550745 0.010103592 -330.41946 0 8400 -330.41946 -330.41946 0.0041363912 -0.0023401597 0.0089556132 0.0057937202 -330.41946 0 8500 -330.41946 -330.41946 -9.5499741e-06 3.6610055e-05 3.7492011e-05 -0.00010275199 -330.41946 0 8546 -330.41946 -330.41946 4.717249e-06 3.3773726e-06 5.8407498e-06 4.9336245e-06 -330.41946 0 Loop time of 1.18889 on 1 procs for 803 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418815743 -330.419461304 -330.419461304 Force two-norm initial, final = 0.389415 1.06892e-08 Force max component initial, final = 0.280019 7.2329e-09 Final line search alpha, max atom move = 1 7.2329e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0466 | 1.0466 | 1.0466 | 0.0 | 88.03 Neigh | 0.014738 | 0.014738 | 0.014738 | 0.0 | 1.24 Comm | 0.034464 | 0.034464 | 0.034464 | 0.0 | 2.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.07 Other | | 0.09217 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8546 -330.38832 -330.38832 79.764019 -61.279275 111.65263 188.9187 -330.38832 0 8600 -330.38876 -330.38876 -0.036602814 -2.2696897 0.079224723 2.0806565 -330.38876 0 8700 -330.38877 -330.38877 -2.1838542 -1.6739383 -2.3096266 -2.5679976 -330.38877 0 8800 -330.38877 -330.38877 -0.27372513 -0.45764577 -0.22675102 -0.1367786 -330.38877 0 8900 -330.38877 -330.38877 -0.13856334 -0.47986856 -0.1947973 0.25897582 -330.38877 0 9000 -330.38877 -330.38877 -0.0003450111 0.0081669644 -0.01239912 0.0031971221 -330.38877 0 9100 -330.38877 -330.38877 -0.010451705 -0.032989376 0.014426192 -0.012791931 -330.38877 0 9192 -330.38877 -330.38877 -0.00012329362 0.00019387269 -0.00030974344 -0.00025401011 -330.38877 0 Loop time of 1.04159 on 1 procs for 646 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388319833 -330.38877235 -330.38877235 Force two-norm initial, final = 0.293175 1.1475e-06 Force max component initial, final = 0.233972 3.83621e-07 Final line search alpha, max atom move = 1 3.83621e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86844 | 0.86844 | 0.86844 | 0.0 | 83.38 Neigh | 0.02978 | 0.02978 | 0.02978 | 0.0 | 2.86 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 3.02 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.06 Other | | 0.1112 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 9192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9192 -330.36667 -330.36667 66.568011 7.7247832 69.245724 122.73353 -330.36667 0 9200 -330.36684 -330.36684 23.392624 33.781238 23.64172 12.754913 -330.36684 0 9300 -330.36689 -330.36689 -0.057360646 -0.18560945 -0.019648637 0.033176154 -330.36689 0 9400 -330.36689 -330.36689 0.22717424 0.3353566 0.040193834 0.30597229 -330.36689 0 9500 -330.36689 -330.36689 0.00014307501 -0.00015959989 0.00011105385 0.00047777106 -330.36689 0 9600 -330.36689 -330.36689 6.4240456e-07 -3.050279e-06 5.7643663e-05 -5.266617e-05 -330.36689 0 9700 -330.36689 -330.36689 6.5615583e-09 1.8473397e-08 4.4072268e-08 -4.2860989e-08 -330.36689 0 9771 -330.36689 -330.36689 -2.3285656e-09 -3.547483e-09 -3.024438e-09 -4.1377573e-10 -330.36689 0 Loop time of 0.840569 on 1 procs for 579 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 = -330.366672822 -330.36688953 -330.36688953 Force two-norm initial, final = 0.183565 8.0858e-12 Force max component initial, final = 0.152014 4.39412e-12 Final line search alpha, max atom move = 1 4.39412e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67618 | 0.67618 | 0.67618 | 0.0 | 80.44 Neigh | 0.028147 | 0.028147 | 0.028147 | 0.0 | 3.35 Comm | 0.042496 | 0.042496 | 0.042496 | 0.0 | 5.06 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.07 Other | | 0.09297 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9771 -330.35583 -330.35583 22.121885 16.13279 20.200002 30.032865 -330.35583 0 9800 -330.35587 -330.35587 2.8907397 2.3153949 8.3223788 -1.9655546 -330.35587 0 9900 -330.35587 -330.35587 -0.61450855 -0.36267907 -1.3390456 -0.14180099 -330.35587 0 10000 -330.35587 -330.35587 -0.19897554 -0.14713085 -0.10544398 -0.34435177 -330.35587 0 10100 -330.35587 -330.35587 -0.064934436 -0.041675759 -0.055392011 -0.097735537 -330.35587 0 10200 -330.35587 -330.35587 -0.012806987 -0.016302834 -0.010856144 -0.011261984 -330.35587 0 10300 -330.35587 -330.35587 0.00094998468 0.00019692216 0.0053017263 -0.0026486945 -330.35587 0 10331 -330.35587 -330.35587 0.00015895624 -0.0059755987 0.0041622244 0.002290243 -330.35587 0 Loop time of 0.568236 on 1 procs for 560 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 = -330.355834639 -330.355871946 -330.355871946 Force two-norm initial, final = 0.0547589 9.51741e-06 Force max component initial, final = 0.0372003 7.40172e-06 Final line search alpha, max atom move = 1 7.40172e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49978 | 0.49978 | 0.49978 | 0.0 | 87.95 Neigh | 0.0063362 | 0.0063362 | 0.0063362 | 0.0 | 1.12 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 2.48 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.04735 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 10331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10331 -330.35635 -330.35635 -42.781262 -21.383968 -31.920508 -75.039308 -330.35635 0 10400 -330.35639 -330.35639 0.28092579 0.27546811 0.27708376 0.2902255 -330.35639 0 10500 -330.35639 -330.35639 0.32938641 0.16849169 0.4196472 0.40002035 -330.35639 0 10600 -330.35639 -330.35639 0.01220193 -0.046896182 0.15092218 -0.067420207 -330.35639 0 10700 -330.35639 -330.35639 -0.63280059 -0.51370112 -1.1236202 -0.26108047 -330.35639 0 10776 -330.35639 -330.35639 -0.0031339841 -0.0044440449 0.0029403375 -0.0078982451 -330.35639 0 Loop time of 0.757924 on 1 procs for 445 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 = -330.356346133 -330.356389026 -330.356389026 Force two-norm initial, final = 0.106308 1.75678e-05 Force max component initial, final = 0.0929496 9.7834e-06 Final line search alpha, max atom move = 1 9.7834e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65103 | 0.65103 | 0.65103 | 0.0 | 85.90 Neigh | 0.027594 | 0.027594 | 0.027594 | 0.0 | 3.64 Comm | 0.027043 | 0.027043 | 0.027043 | 0.0 | 3.57 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.016643 | 0.016643 | 0.016643 | 0.0 | 2.20 Other | | 0.03554 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10776 -330.36799 -330.36799 -96.000251 -35.737664 -80.703197 -171.55989 -330.36799 0 10800 -330.36821 -330.36821 -3.4478067 -1.6011752 10.967729 -19.709974 -330.36821 0 10900 -330.36824 -330.36824 -0.19737184 -0.2866791 -0.38761661 0.082180174 -330.36824 0 11000 -330.36824 -330.36824 0.16721152 0.99801813 -0.17214374 -0.32423984 -330.36824 0 11100 -330.36824 -330.36824 0.24975644 0.39852856 0.46120389 -0.11046313 -330.36824 0 11200 -330.36824 -330.36824 0.014709867 -0.02716089 -0.0064411294 0.077731621 -330.36824 0 11300 -330.36824 -330.36824 0.00010518848 4.1813199e-05 0.00021313145 6.062079e-05 -330.36824 0 11392 -330.36824 -330.36824 -1.2370103e-07 -2.3590921e-07 -3.7173777e-07 2.3654389e-07 -330.36824 0 Loop time of 0.733633 on 1 procs for 616 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367988177 -330.36824217 -330.36824217 Force two-norm initial, final = 0.244556 1.56869e-09 Force max component initial, final = 0.212499 4.60397e-10 Final line search alpha, max atom move = 1 4.60397e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59487 | 0.59487 | 0.59487 | 0.0 | 81.09 Neigh | 0.046717 | 0.046717 | 0.046717 | 0.0 | 6.37 Comm | 0.031202 | 0.031202 | 0.031202 | 0.0 | 4.25 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.06008 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 11392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11392 -330.38954 -330.38954 -119.50708 11.473412 -122.61778 -247.37686 -330.38954 0 11400 -330.38993 -330.38993 -62.592344 -74.774272 -78.882783 -34.119978 -330.38993 0 11500 -330.39009 -330.39009 5.6426614 4.3151451 7.0725977 5.5402415 -330.39009 0 11600 -330.3901 -330.3901 0.186103 0.14550189 0.60959057 -0.19678345 -330.3901 0 11700 -330.3901 -330.3901 0.1167648 0.13216648 0.14670872 0.071419206 -330.3901 0 11800 -330.3901 -330.3901 -0.40053465 -0.35211732 -0.47978344 -0.36970318 -330.3901 0 11900 -330.3901 -330.3901 0.076072772 -0.11888099 0.13335819 0.21374112 -330.3901 0 12000 -330.3901 -330.3901 0.048280502 0.0935564 -0.050030504 0.10131561 -330.3901 0 12100 -330.3901 -330.3901 0.0023691547 0.012443725 0.010880219 -0.01621648 -330.3901 0 12200 -330.3901 -330.3901 -4.2395844e-05 -4.7138388e-05 -3.9576189e-05 -4.0472954e-05 -330.3901 0 12300 -330.3901 -330.3901 -1.9730984e-08 -1.7947252e-08 -3.5042267e-08 -6.2034315e-09 -330.3901 0 12344 -330.3901 -330.3901 6.6114609e-09 8.1284628e-10 3.259316e-08 -1.3571624e-08 -330.3901 0 Loop time of 1.61479 on 1 procs for 952 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 = -330.389539201 -330.390099555 -330.390099555 Force two-norm initial, final = 0.350843 4.44654e-11 Force max component initial, final = 0.306379 4.0363e-11 Final line search alpha, max atom move = 1 4.0363e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3479 | 1.3479 | 1.3479 | 0.0 | 83.47 Neigh | 0.039848 | 0.039848 | 0.039848 | 0.0 | 2.47 Comm | 0.065209 | 0.065209 | 0.065209 | 0.0 | 4.04 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.016664 | 0.016664 | 0.016664 | 0.0 | 1.03 Other | | 0.145 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 12344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12344 -330.41843 -330.41843 -125.34776 86.975612 -159.25884 -303.76007 -330.41843 0 12400 -330.41926 -330.41926 0.6560363 -3.6352372 -3.9184698 9.5218159 -330.41926 0 12500 -330.4193 -330.4193 -0.012694372 -0.22890164 0.49688178 -0.30606327 -330.4193 0 12600 -330.4193 -330.4193 -0.15350708 -0.10556238 -0.033911364 -0.3210475 -330.4193 0 12700 -330.4193 -330.4193 0.028233174 -0.26961401 0.010924225 0.34338931 -330.4193 0 12800 -330.4193 -330.4193 0.033425432 0.037870881 0.013942203 0.048463212 -330.4193 0 12900 -330.4193 -330.4193 0.0018470175 0.0045407343 -7.2046424e-05 0.0010723647 -330.4193 0 12950 -330.4193 -330.4193 0.0019473536 -0.0088272603 0.0036825164 0.010986805 -330.4193 0 Loop time of 0.750537 on 1 procs for 606 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 = -330.418429522 -330.41930235 -330.41930235 Force two-norm initial, final = 0.448114 2.98698e-05 Force max component initial, final = 0.376165 1.3607e-05 Final line search alpha, max atom move = 1 1.3607e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5941 | 0.5941 | 0.5941 | 0.0 | 79.16 Neigh | 0.057334 | 0.057334 | 0.057334 | 0.0 | 7.64 Comm | 0.032336 | 0.032336 | 0.032336 | 0.0 | 4.31 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.08 Other | | 0.06603 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 12950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12950 -330.45128 -330.45128 -129.15427 145.14647 -192.58005 -340.02924 -330.45128 0 13000 -330.45235 -330.45235 -1.5613828 -2.0772098 -2.8959214 0.28898279 -330.45235 0 13100 -330.45239 -330.45239 0.19790982 0.71393601 -0.62616494 0.50595838 -330.45239 0 13200 -330.45239 -330.45239 0.14480152 1.009962 -0.45782365 -0.11773381 -330.45239 0 13300 -330.45239 -330.45239 0.34264116 0.13005729 0.51795122 0.37991496 -330.45239 0 13400 -330.45239 -330.45239 0.024249069 0.0018873126 0.0046458123 0.066214081 -330.45239 0 13500 -330.45239 -330.45239 -0.011494379 -0.023370988 -0.015648319 0.0045361701 -330.45239 0 13600 -330.45239 -330.45239 0.017108643 0.015188632 0.013405881 0.022731415 -330.45239 0 13612 -330.45239 -330.45239 0.01410234 -0.021504743 0.026733056 0.037078706 -330.45239 0 Loop time of 0.644763 on 1 procs for 662 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 = -330.451277947 -330.452390987 -330.452390987 Force two-norm initial, final = 0.526204 6.48541e-05 Force max component initial, final = 0.421025 4.59173e-05 Final line search alpha, max atom move = 1 4.59173e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54926 | 0.54926 | 0.54926 | 0.0 | 85.19 Neigh | 0.023704 | 0.023704 | 0.023704 | 0.0 | 3.68 Comm | 0.017271 | 0.017271 | 0.017271 | 0.0 | 2.68 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.11 Other | | 0.05369 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 13612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13612 -330.48405 -330.48405 -126.21435 182.17985 -220.93736 -339.88554 -330.48405 0 13700 -330.48516 -330.48516 -1.921156 1.2268654 -5.2065761 -1.7837574 -330.48516 0 13800 -330.48518 -330.48518 1.584424 0.26423301 1.172886 3.3161529 -330.48518 0 13900 -330.48518 -330.48518 0.40958969 0.53923137 0.78212785 -0.092590146 -330.48518 0 14000 -330.48518 -330.48518 -0.0054370809 -0.0085010508 -0.028839278 0.021029086 -330.48518 0 14100 -330.48518 -330.48518 0.0045124333 0.0033338379 0.003079908 0.0071235539 -330.48518 0 14200 -330.48518 -330.48518 -0.0025952171 -0.0023573227 -0.0033138802 -0.0021144483 -330.48518 0 14300 -330.48518 -330.48518 -0.00011767711 0.00023204547 0.00013752552 -0.00072260234 -330.48518 0 14391 -330.48518 -330.48518 -8.35577e-07 -3.1509657e-07 -3.3471222e-07 -1.8569222e-06 -330.48518 0 Loop time of 0.785304 on 1 procs for 779 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.484054602 -330.485178045 -330.485178045 Force two-norm initial, final = 0.559175 8.31364e-09 Force max component initial, final = 0.42079 2.29928e-09 Final line search alpha, max atom move = 0.5 1.14964e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6404 | 0.6404 | 0.6404 | 0.0 | 81.55 Neigh | 0.033705 | 0.033705 | 0.033705 | 0.0 | 4.29 Comm | 0.035006 | 0.035006 | 0.035006 | 0.0 | 4.46 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.10 Other | | 0.07531 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 14391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14391 -330.51143 -330.51143 -103.89255 210.65987 -241.16968 -281.16783 -330.51143 0 14400 -330.51198 -330.51198 9.5133149 -25.884789 60.270008 -5.845274 -330.51198 0 14500 -330.51223 -330.51223 -2.3461067 -2.8151443 -4.7720253 0.54884951 -330.51223 0 14600 -330.51224 -330.51224 0.020881957 -0.089792188 0.024036373 0.12840169 -330.51224 0 14700 -330.51224 -330.51224 -0.0070445893 -0.003371355 -0.045221614 0.027459201 -330.51224 0 14800 -330.51224 -330.51224 -0.0040462993 -0.0041405776 -0.0037547831 -0.0042435372 -330.51224 0 14900 -330.51224 -330.51224 8.2224685e-05 0.0001172959 3.9418417e-05 8.9959741e-05 -330.51224 0 15000 -330.51224 -330.51224 8.4099962e-08 -2.4367321e-07 3.762436e-08 4.5834874e-07 -330.51224 0 15046 -330.51224 -330.51224 9.0618917e-10 -2.9802335e-09 1.0288082e-09 4.6699927e-09 -330.51224 0 Loop time of 0.741177 on 1 procs for 655 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 = -330.511429305 -330.512236333 -330.512236333 Force two-norm initial, final = 0.533802 1.17492e-11 Force max component initial, final = 0.348049 5.7816e-12 Final line search alpha, max atom move = 1 5.7816e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58715 | 0.58715 | 0.58715 | 0.0 | 79.22 Neigh | 0.082353 | 0.082353 | 0.082353 | 0.0 | 11.11 Comm | 0.017126 | 0.017126 | 0.017126 | 0.0 | 2.31 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.05372 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 15046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15046 -330.52656 -330.52656 -55.628354 233.78464 -249.43016 -151.23955 -330.52656 0 15100 -330.52688 -330.52688 -7.9294064 -14.146876 -19.596531 9.9551884 -330.52688 0 15200 -330.52689 -330.52689 0.071462523 0.14712201 -0.56196488 0.62923044 -330.52689 0 15300 -330.52689 -330.52689 0.12949233 0.17572577 0.10662685 0.10612437 -330.52689 0 15400 -330.52689 -330.52689 6.2808176e-05 5.3272879e-05 7.023997e-05 6.4911679e-05 -330.52689 0 15500 -330.52689 -330.52689 -1.9152988e-08 -1.0885543e-07 1.5474141e-07 -1.0334495e-07 -330.52689 0 15544 -330.52689 -330.52689 -2.3455629e-09 -1.0799404e-08 2.2912303e-08 -1.9149587e-08 -330.52689 0 Loop time of 0.475835 on 1 procs for 498 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 = -330.526560053 -330.526894127 -330.526894127 Force two-norm initial, final = 0.465022 4.39256e-11 Force max component initial, final = 0.308728 2.83661e-11 Final line search alpha, max atom move = 1 2.83661e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39808 | 0.39808 | 0.39808 | 0.0 | 83.66 Neigh | 0.019955 | 0.019955 | 0.019955 | 0.0 | 4.19 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 2.92 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.12 Other | | 0.04323 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 15544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15544 -330.52238 -330.52238 17.630414 246.72788 -241.78133 47.944691 -330.52238 0 15600 -330.52255 -330.52255 1.0647505 2.1023688 -3.7938828 4.8857653 -330.52255 0 15700 -330.52255 -330.52255 0.040171907 -1.9341565 2.0484631 0.0062091179 -330.52255 0 15800 -330.52255 -330.52255 1.5075716 1.65102 0.81731819 2.0543766 -330.52255 0 15900 -330.52255 -330.52255 -0.27194 1.4636994 -2.4738376 0.1943182 -330.52255 0 16000 -330.52255 -330.52255 -0.0002016882 -0.16401934 -0.01060551 0.17401979 -330.52255 0 16100 -330.52255 -330.52255 0.27031421 0.068330889 0.15803842 0.58457332 -330.52255 0 16200 -330.52255 -330.52255 -0.0044874001 0.01155185 0.013569495 -0.038583545 -330.52255 0 16300 -330.52255 -330.52255 0.12457918 0.19156006 0.14952478 0.0326527 -330.52255 0 16400 -330.52255 -330.52255 -0.0016188462 -0.0007799605 0.0026116554 -0.0066882335 -330.52255 0 16500 -330.52255 -330.52255 -0.00070913695 -0.00070162364 -0.0011161253 -0.00030966194 -330.52255 0 16600 -330.52255 -330.52255 1.0465921e-07 1.8144023e-05 -1.4368242e-05 -3.4618032e-06 -330.52255 0 16627 -330.52255 -330.52255 0.0031876329 0.0030596374 0.0032377872 0.0032654741 -330.52255 0 Loop time of 1.53243 on 1 procs for 1083 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 = -330.522380897 -330.522553494 -330.522553494 Force two-norm initial, final = 0.432435 6.84156e-06 Force max component initial, final = 0.305366 4.04147e-06 Final line search alpha, max atom move = 1 4.04147e-06 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 86.46 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 0.78 Comm | 0.025464 | 0.025464 | 0.025464 | 0.0 | 1.66 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.07 Other | | 0.1688 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 16627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16627 -330.49234 -330.49234 172.90222 300.0022 -218.0212 436.72564 -330.49234 0 16700 -330.49415 -330.49415 -1.2121186 0.077256596 -3.9757298 0.26211747 -330.49415 0 16800 -330.49417 -330.49417 -0.80661324 -0.55040437 -0.34902154 -1.5204138 -330.49417 0 16900 -330.49417 -330.49417 0.01987809 -0.04846676 0.010512311 0.097588721 -330.49417 0 17000 -330.49417 -330.49417 -0.0054078932 -0.011738678 -0.0013248424 -0.0031601589 -330.49417 0 17100 -330.49417 -330.49417 -1.8330666e-06 -1.8352978e-05 -1.1573215e-05 2.4426993e-05 -330.49417 0 17159 -330.49417 -330.49417 2.7729002e-08 -6.1088532e-07 -8.0287387e-07 1.4969462e-06 -330.49417 0 Loop time of 0.446514 on 1 procs for 532 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 = -330.492339018 -330.494168291 -330.494168291 Force two-norm initial, final = 0.72592 2.24273e-09 Force max component initial, final = 0.540528 1.85246e-09 Final line search alpha, max atom move = 1 1.85246e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36895 | 0.36895 | 0.36895 | 0.0 | 82.63 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 5.19 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 3.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.04029 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 17159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17159 -330.43187 -330.43187 390.85486 366.33709 -179.40321 985.63071 -330.43187 0 17200 -330.43876 -330.43876 17.703078 -38.099297 87.07454 4.1339926 -330.43876 0 17300 -330.43907 -330.43907 1.7618978 -17.351315 18.659674 3.9773344 -330.43907 0 17400 -330.43909 -330.43909 -0.94131742 -1.2288754 -0.37062374 -1.2244532 -330.43909 0 17500 -330.43909 -330.43909 -1.0964052 -1.1368785 -1.1756104 -0.97672669 -330.43909 0 17600 -330.43909 -330.43909 0.88176839 0.89754304 0.81427255 0.93348957 -330.43909 0 17700 -330.43909 -330.43909 -0.0047764811 -0.016012994 -0.0042419111 0.0059254617 -330.43909 0 17800 -330.43909 -330.43909 -0.00015190347 -0.00091957891 -0.00093480488 0.0013986734 -330.43909 0 17900 -330.43909 -330.43909 4.9687289e-06 4.9421744e-06 4.7897344e-06 5.1742779e-06 -330.43909 0 18000 -330.43909 -330.43909 -1.2917269e-08 -1.0643684e-08 -1.8623545e-08 -9.484578e-09 -330.43909 0 18035 -330.43909 -330.43909 -3.5215388e-09 -5.2326845e-09 -5.8530164e-09 5.2108457e-10 -330.43909 0 Loop time of 0.966215 on 1 procs for 876 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.431865005 -330.439086763 -330.439086763 Force two-norm initial, final = 1.36358 1.43425e-11 Force max component initial, final = 1.22007 7.24984e-12 Final line search alpha, max atom move = 1 7.24984e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76721 | 0.76721 | 0.76721 | 0.0 | 79.40 Neigh | 0.077462 | 0.077462 | 0.077462 | 0.0 | 8.02 Comm | 0.046483 | 0.046483 | 0.046483 | 0.0 | 4.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.08 Other | | 0.07412 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 122 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 : 18035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18035 -330.34945 -330.34945 499.80174 320.23409 -132.59201 1311.7631 -330.34945 0 18100 -330.36103 -330.36103 -25.208706 -52.418706 10.046955 -33.254365 -330.36103 0 18200 -330.3613 -330.3613 -1.0565325 -7.2039037 3.3070384 0.72726791 -330.3613 0 18300 -330.36131 -330.36131 -2.6729888 -1.2861014 -2.0452999 -4.6875651 -330.36131 0 18400 -330.36131 -330.36131 -0.0030889006 -0.0011460939 -0.00079275676 -0.0073278512 -330.36131 0 18500 -330.36131 -330.36131 -0.0029632237 0.0014436014 -0.0075472883 -0.0027859842 -330.36131 0 18600 -330.36131 -330.36131 -3.5956936e-05 0.0015328622 0.0013147634 -0.0029554964 -330.36131 0 18700 -330.36131 -330.36131 -5.5106262e-05 -0.00012447584 -0.00012138557 8.054263e-05 -330.36131 0 18800 -330.36131 -330.36131 -4.6718661e-08 -4.7512382e-07 -2.0823269e-06 2.4172948e-06 -330.36131 0 18880 -330.36131 -330.36131 2.4274379e-09 3.8586188e-09 3.2054487e-09 2.1824622e-10 -330.36131 0 Loop time of 0.943929 on 1 procs for 845 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 = -330.349454566 -330.361305794 -330.361305794 Force two-norm initial, final = 1.74023 1.70868e-11 Force max component initial, final = 1.62422 4.7892e-12 Final line search alpha, max atom move = 1 4.7892e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78278 | 0.78278 | 0.78278 | 0.0 | 82.93 Neigh | 0.04863 | 0.04863 | 0.04863 | 0.0 | 5.15 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 2.20 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.09085 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 18880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18880 -330.25428 -330.25428 534.861 230.32642 -87.17728 1461.4339 -330.25428 0 18900 -330.26738 -330.26738 -72.073313 -2.7013716 16.114699 -229.63327 -330.26738 0 19000 -330.26842 -330.26842 -1.4316612 -0.91855868 -1.2707516 -2.1056733 -330.26842 0 19100 -330.26844 -330.26844 2.082085 0.11191491 4.0454739 2.0888662 -330.26844 0 19200 -330.26844 -330.26844 0.091612494 0.18347279 0.029219649 0.062145039 -330.26844 0 19300 -330.26844 -330.26844 -0.012702611 0.014160896 -0.035645736 -0.016622992 -330.26844 0 19400 -330.26844 -330.26844 7.746975e-06 0.0042012155 -0.002872405 -0.0013055695 -330.26844 0 19500 -330.26844 -330.26844 0.0020099178 0.0013740286 0.0021816318 0.002474093 -330.26844 0 19600 -330.26844 -330.26844 -2.1666936e-06 1.3918272e-05 6.8789767e-05 -8.920812e-05 -330.26844 0 19652 -330.26844 -330.26844 2.9176519e-07 1.9706849e-06 8.2291749e-07 -1.9183068e-06 -330.26844 0 Loop time of 0.909329 on 1 procs for 772 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.254275657 -330.268439635 -330.268439635 Force two-norm initial, final = 1.90457 3.58932e-09 Force max component initial, final = 1.81017 2.44233e-09 Final line search alpha, max atom move = 1 2.44233e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.745 | 0.745 | 0.745 | 0.0 | 81.93 Neigh | 0.048854 | 0.048854 | 0.048854 | 0.0 | 5.37 Comm | 0.044458 | 0.044458 | 0.044458 | 0.0 | 4.89 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.09 Other | | 0.07007 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 118 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 : 19652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19652 -330.15349 -330.15349 542.12388 152.49589 -43.679973 1517.5557 -330.15349 0 19700 -330.16784 -330.16784 -4.7185053 -59.00673 33.289294 11.561921 -330.16784 0 19800 -330.16828 -330.16828 -1.360917 1.5952341 -2.1105386 -3.5674466 -330.16828 0 19900 -330.16828 -330.16828 7.2773288 10.127252 6.3714467 5.333288 -330.16828 0 20000 -330.16828 -330.16828 0.075581178 -0.38435228 0.65350668 -0.042410867 -330.16828 0 20100 -330.16828 -330.16828 0.00029413415 -0.00067545666 0.0013291939 0.00022866526 -330.16828 0 20200 -330.16828 -330.16828 1.3643276e-05 -1.9503708e-05 -2.4172424e-05 8.460596e-05 -330.16828 0 20300 -330.16828 -330.16828 5.4010831e-06 1.1310595e-05 -2.66515e-06 7.5578041e-06 -330.16828 0 20392 -330.16828 -330.16828 8.9141362e-09 4.4718195e-08 2.2815528e-08 -4.0791315e-08 -330.16828 0 Loop time of 0.969917 on 1 procs for 740 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 = -330.153494902 -330.168279617 -330.168279617 Force two-norm initial, final = 1.96217 9.77203e-11 Force max component initial, final = 1.88038 5.54445e-11 Final line search alpha, max atom move = 1 5.54445e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81354 | 0.81354 | 0.81354 | 0.0 | 83.88 Neigh | 0.056518 | 0.056518 | 0.056518 | 0.0 | 5.83 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 1.90 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.07 Other | | 0.08064 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 20392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20392 -330.05378 -330.05378 539.77482 106.53411 -3.0105968 1515.8009 -330.05378 0 20400 -330.06461 -330.06461 689.56703 967.61266 945.94369 155.14474 -330.06461 0 20500 -330.06801 -330.06801 3.169984 -3.1434817 12.01406 0.63937351 -330.06801 0 20600 -330.06802 -330.06802 3.3637784 4.3394798 1.4878374 4.2640181 -330.06802 0 20700 -330.06802 -330.06802 0.12512478 -1.3181245 2.2811147 -0.58761589 -330.06802 0 20800 -330.06802 -330.06802 -0.077818381 -0.74162931 0.32763537 0.1805388 -330.06802 0 20900 -330.06802 -330.06802 0.034505965 -0.028846152 0.011852548 0.1205115 -330.06802 0 21000 -330.06802 -330.06802 0.005527067 0.0074780846 0.0166588 -0.0075556837 -330.06802 0 21100 -330.06802 -330.06802 0.00022785415 0.0016473322 0.0010663522 -0.0020301219 -330.06802 0 21200 -330.06802 -330.06802 6.0920294e-07 5.4469022e-07 8.6730346e-07 4.1561515e-07 -330.06802 0 21275 -330.06802 -330.06802 -2.0344459e-08 -3.1872198e-08 -2.7665357e-08 -1.4958204e-09 -330.06802 0 Loop time of 0.95931 on 1 procs for 883 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.053779037 -330.068024434 -330.068024434 Force two-norm initial, final = 1.95359 5.26813e-11 Force max component initial, final = 1.87894 3.95328e-11 Final line search alpha, max atom move = 1 3.95328e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80236 | 0.80236 | 0.80236 | 0.0 | 83.64 Neigh | 0.030467 | 0.030467 | 0.030467 | 0.0 | 3.18 Comm | 0.032859 | 0.032859 | 0.032859 | 0.0 | 3.43 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.08 Other | | 0.09268 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 21275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21275 -329.9606 -329.9606 520.02766 75.545432 25.151634 1459.3859 -329.9606 0 21300 -329.97253 -329.97253 46.066121 158.74467 25.832488 -46.378791 -329.97253 0 21400 -329.97334 -329.97334 -2.4032741 -0.33792302 0.75216679 -7.6240661 -329.97334 0 21500 -329.97336 -329.97336 -0.66036237 -0.83886609 -0.59593275 -0.54628827 -329.97336 0 21600 -329.97336 -329.97336 -1.0066972 -2.0684254 -0.65008483 -0.3015815 -329.97336 0 21700 -329.97336 -329.97336 0.048907118 0.054126026 0.063313838 0.029281491 -329.97336 0 21800 -329.97336 -329.97336 -0.0064617294 -0.037411937 -0.072352889 0.090379637 -329.97336 0 21900 -329.97336 -329.97336 0.018004817 0.03233233 0.016730367 0.0049517542 -329.97336 0 22000 -329.97336 -329.97336 0.012866254 0.013267252 0.012463559 0.012867951 -329.97336 0 22100 -329.97336 -329.97336 -2.0602921e-08 -3.714634e-08 -4.4612069e-08 1.9949645e-08 -329.97336 0 22163 -329.97336 -329.97336 3.4763654e-08 5.9597999e-08 9.1292092e-09 3.5563755e-08 -329.97336 0 Loop time of 0.764472 on 1 procs for 888 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 = -329.960595559 -329.973356999 -329.973356999 Force two-norm initial, final = 1.87798 8.87027e-11 Force max component initial, final = 1.80974 7.39501e-11 Final line search alpha, max atom move = 1 7.39501e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62348 | 0.62348 | 0.62348 | 0.0 | 81.56 Neigh | 0.057621 | 0.057621 | 0.057621 | 0.0 | 7.54 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 2.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.10 Other | | 0.06135 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 22163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22163 -329.87676 -329.87676 471.74854 33.39107 32.855668 1348.9989 -329.87676 0 22200 -329.88693 -329.88693 86.189208 190.48586 110.36331 -42.28155 -329.88693 0 22300 -329.88734 -329.88734 1.2348208 2.547376 -1.9710438 3.1281303 -329.88734 0 22400 -329.88736 -329.88736 0.34389339 -0.066230474 0.42722932 0.67068133 -329.88736 0 22500 -329.88736 -329.88736 0.87892704 0.37502496 1.8287001 0.43305607 -329.88736 0 22600 -329.88736 -329.88736 -0.15367995 0.36267853 -0.71647401 -0.10724437 -329.88736 0 22700 -329.88736 -329.88736 -0.02060386 -0.10443037 0.089637017 -0.047018231 -329.88736 0 22800 -329.88736 -329.88736 -0.023991602 -0.028809342 -0.00022308203 -0.042942382 -329.88736 0 22900 -329.88736 -329.88736 -0.0024405839 -0.0022142089 -0.0028838545 -0.0022236883 -329.88736 0 22936 -329.88736 -329.88736 0.0036553525 0.0055610667 0.0011712141 0.0042337766 -329.88736 0 Loop time of 1.0386 on 1 procs for 773 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 = -329.876761617 -329.887358331 -329.887358331 Force two-norm initial, final = 1.73361 8.80352e-06 Force max component initial, final = 1.67353 6.90269e-06 Final line search alpha, max atom move = 1 6.90269e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83212 | 0.83212 | 0.83212 | 0.0 | 80.12 Neigh | 0.048511 | 0.048511 | 0.048511 | 0.0 | 4.67 Comm | 0.037451 | 0.037451 | 0.037451 | 0.0 | 3.61 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.08 Other | | 0.1195 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22936 -329.80259 -329.80259 406.14282 -14.133286 29.237914 1203.3238 -329.80259 0 23000 -329.81072 -329.81072 20.515029 87.005089 -31.754879 6.2948764 -329.81072 0 23100 -329.81084 -329.81084 7.9214858 6.4275132 7.3773734 9.9595708 -329.81084 0 23200 -329.81084 -329.81084 -3.035613 -4.8038042 -2.5208003 -1.7822345 -329.81084 0 23300 -329.81084 -329.81084 0.34285697 -0.67301486 1.1040629 0.59752291 -329.81084 0 23400 -329.81084 -329.81084 -0.3471801 -0.32806907 -0.0969335 -0.61653772 -329.81084 0 23500 -329.81084 -329.81084 0.013773454 0.047216591 -0.078148163 0.072251934 -329.81084 0 23600 -329.81084 -329.81084 -0.055663025 -0.063163517 -0.049481087 -0.054344469 -329.81084 0 23700 -329.81084 -329.81084 0.00036094094 0.004707348 0.0017459415 -0.0053704667 -329.81084 0 23794 -329.81084 -329.81084 1.9983014e-05 1.9761286e-05 1.8352735e-05 2.1835021e-05 -329.81084 0 Loop time of 1.22506 on 1 procs for 858 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802587659 -329.810844656 -329.810844656 Force two-norm initial, final = 1.54549 4.38605e-08 Force max component initial, final = 1.49337 2.70944e-08 Final line search alpha, max atom move = 1 2.70944e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99737 | 0.99737 | 0.99737 | 0.0 | 81.41 Neigh | 0.076551 | 0.076551 | 0.076551 | 0.0 | 6.25 Comm | 0.022792 | 0.022792 | 0.022792 | 0.0 | 1.86 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.07 Other | | 0.1273 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23794 -329.73768 -329.73768 341.10834 -46.967473 27.377994 1042.9145 -329.73768 0 23800 -329.74185 -329.74185 121.82008 155.90885 9.6988602 199.85254 -329.74185 0 23900 -329.74378 -329.74378 -1.7374893 7.4903289 3.6810536 -16.38385 -329.74378 0 24000 -329.7438 -329.7438 -0.48369662 0.20828855 -1.1876826 -0.47169578 -329.7438 0 24100 -329.7438 -329.7438 -0.58708376 -0.84930336 -0.26010258 -0.65184535 -329.7438 0 24200 -329.7438 -329.7438 0.19962855 0.23872915 -0.44226302 0.80241952 -329.7438 0 24300 -329.7438 -329.7438 0.0065639749 0.00057201873 -0.002086717 0.021206623 -329.7438 0 24337 -329.7438 -329.7438 -5.6351492e-05 0.0012936785 -0.0013551222 -0.00010761084 -329.7438 0 Loop time of 0.912032 on 1 procs for 543 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 = -329.73767951 -329.743802499 -329.743802499 Force two-norm initial, final = 1.34038 2.86916e-06 Force max component initial, final = 1.29472 1.68271e-06 Final line search alpha, max atom move = 1 1.68271e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74038 | 0.74038 | 0.74038 | 0.0 | 81.18 Neigh | 0.034511 | 0.034511 | 0.034511 | 0.0 | 3.78 Comm | 0.033175 | 0.033175 | 0.033175 | 0.0 | 3.64 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.07 Other | | 0.1032 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24337 -329.68197 -329.68197 282.96663 -58.938252 30.465817 877.37232 -329.68197 0 24400 -329.68623 -329.68623 1.4154956 1.5594764 -1.7574164 4.4444268 -329.68623 0 24500 -329.68629 -329.68629 0.37378355 0.45887163 0.29672283 0.36575617 -329.68629 0 24600 -329.68629 -329.68629 -0.34614692 -0.19600997 -0.50571671 -0.33671407 -329.68629 0 24700 -329.68629 -329.68629 0.0048363323 -0.044423846 0.04458767 0.014345172 -329.68629 0 24800 -329.68629 -329.68629 -4.9789082e-05 -0.00043485172 0.00019152589 9.3958585e-05 -329.68629 0 24900 -329.68629 -329.68629 -3.7915385e-06 1.8267602e-05 -2.1756178e-05 -7.88604e-06 -329.68629 0 25000 -329.68629 -329.68629 8.3128255e-08 3.6536152e-08 1.3722139e-07 7.5627219e-08 -329.68629 0 25049 -329.68629 -329.68629 -1.8979309e-09 4.6336781e-08 -3.2431193e-08 -1.959938e-08 -329.68629 0 Loop time of 0.97077 on 1 procs for 712 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 = -329.681973685 -329.686285905 -329.686285905 Force two-norm initial, final = 1.12904 9.2903e-11 Force max component initial, final = 1.08951 5.75618e-11 Final line search alpha, max atom move = 1 5.75618e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82886 | 0.82886 | 0.82886 | 0.0 | 85.38 Neigh | 0.055705 | 0.055705 | 0.055705 | 0.0 | 5.74 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 2.11 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.08 Other | | 0.06472 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 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 : 25049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25049 -329.63575 -329.63575 230.70989 -52.976705 35.12332 709.98307 -329.63575 0 25100 -329.63851 -329.63851 2.0843124 7.4030434 3.334911 -4.4850173 -329.63851 0 25200 -329.63858 -329.63858 -2.8677011 -0.65647533 -3.8413316 -4.1052962 -329.63858 0 25300 -329.63859 -329.63859 -0.17204023 -1.3456518 1.0489915 -0.21946036 -329.63859 0 25400 -329.63859 -329.63859 0.042204446 0.033237745 0.049960347 0.043415245 -329.63859 0 25500 -329.63859 -329.63859 -0.00018269606 -0.00039456959 -0.0010373832 0.00088386465 -329.63859 0 25531 -329.63859 -329.63859 -8.5019611e-06 -0.0012766947 -0.00017912615 0.001430315 -329.63859 0 Loop time of 0.789233 on 1 procs for 482 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.635754766 -329.638586622 -329.638586622 Force two-norm initial, final = 0.914584 2.51622e-06 Force max component initial, final = 0.881858 1.77647e-06 Final line search alpha, max atom move = 1 1.77647e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66297 | 0.66297 | 0.66297 | 0.0 | 84.00 Neigh | 0.037956 | 0.037956 | 0.037956 | 0.0 | 4.81 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 1.85 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.07 Other | | 0.07304 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25531 -329.59953 -329.59953 182.74696 -31.156371 36.467156 542.93008 -329.59953 0 25600 -329.60117 -329.60117 -1.1805165 -0.22161588 2.9450223 -6.264956 -329.60117 0 25700 -329.6012 -329.6012 0.0082389653 -0.16298448 0.32230388 -0.1346025 -329.6012 0 25800 -329.6012 -329.6012 -0.41191527 -0.30156698 -0.3698386 -0.56434022 -329.6012 0 25900 -329.6012 -329.6012 -0.02029528 0.11757718 -0.2218397 0.043376685 -329.6012 0 26000 -329.6012 -329.6012 -0.00043971519 -0.00025853481 -0.00047421787 -0.0005863929 -329.6012 0 26100 -329.6012 -329.6012 0.00032228429 0.00035060626 0.0004361059 0.00018014073 -329.6012 0 26200 -329.6012 -329.6012 -2.6891831e-06 -1.727787e-05 -8.9724389e-06 1.818276e-05 -329.6012 0 26292 -329.6012 -329.6012 -3.4459785e-09 9.5599593e-07 -5.5619113e-07 -4.1014273e-07 -329.6012 0 Loop time of 1.23381 on 1 procs for 761 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 = -329.599529864 -329.601203648 -329.601203648 Force two-norm initial, final = 0.699376 1.48625e-09 Force max component initial, final = 0.674499 1.18794e-09 Final line search alpha, max atom move = 1 1.18794e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 83.37 Neigh | 0.069784 | 0.069784 | 0.069784 | 0.0 | 5.66 Comm | 0.01889 | 0.01889 | 0.01889 | 0.0 | 1.53 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.1157 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26292 -329.57408 -329.57408 136.12749 0.48837259 31.517483 376.37663 -329.57408 0 26300 -329.57464 -329.57464 42.052418 -0.47850841 146.89293 -20.257163 -329.57464 0 26400 -329.5749 -329.5749 0.45985171 -1.6045943 2.3746027 0.60954679 -329.5749 0 26500 -329.5749 -329.5749 0.0059607827 -0.013031135 -0.0099750974 0.04088858 -329.5749 0 26600 -329.5749 -329.5749 0.035501482 0.032495969 0.025194656 0.04881382 -329.5749 0 26700 -329.5749 -329.5749 0.00024995911 0.0025704428 -0.0035499964 0.0017294309 -329.5749 0 26800 -329.5749 -329.5749 5.0079126e-05 7.0168778e-05 3.6857618e-05 4.3210982e-05 -329.5749 0 26866 -329.5749 -329.5749 3.579041e-06 4.4613913e-06 2.6084898e-06 3.6672421e-06 -329.5749 0 Loop time of 0.960204 on 1 procs for 574 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 = -329.574076188 -329.574897785 -329.574897785 Force two-norm initial, final = 0.484794 7.9208e-09 Force max component initial, final = 0.467661 5.54426e-09 Final line search alpha, max atom move = 1 5.54426e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80515 | 0.80515 | 0.80515 | 0.0 | 83.85 Neigh | 0.03867 | 0.03867 | 0.03867 | 0.0 | 4.03 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 1.50 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.06 Other | | 0.1013 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 26866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26866 -329.5603 -329.5603 80.841003 18.335156 19.281555 204.9063 -329.5603 0 26900 -329.56054 -329.56054 -18.704592 -26.374194 -18.488753 -11.250829 -329.56054 0 27000 -329.56055 -329.56055 -0.060006279 -0.44624267 -1.070922 1.3371458 -329.56055 0 27100 -329.56055 -329.56055 -0.51422689 -0.40381027 -0.59256463 -0.54630576 -329.56055 0 27200 -329.56055 -329.56055 -0.089536891 -0.16344474 -0.16817166 0.063005725 -329.56055 0 27300 -329.56055 -329.56055 0.0097381213 0.0021188537 -0.011838839 0.038934349 -329.56055 0 27400 -329.56055 -329.56055 0.0010513631 -0.0037601717 2.7803325e-05 0.0068864576 -329.56055 0 27426 -329.56055 -329.56055 0.0066910185 0.0084214195 0.0062572734 0.0053943626 -329.56055 0 Loop time of 0.900042 on 1 procs for 560 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 = -329.560295011 -329.560552884 -329.560552884 Force two-norm initial, final = 0.265498 1.46852e-05 Force max component initial, final = 0.254635 1.0466e-05 Final line search alpha, max atom move = 1 1.0466e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78419 | 0.78419 | 0.78419 | 0.0 | 87.13 Neigh | 0.031968 | 0.031968 | 0.031968 | 0.0 | 3.55 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 1.49 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.06 Other | | 0.0698 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27426 -329.55873 -329.55873 10.780827 4.5837181 1.6940686 26.064694 -329.55873 0 27500 -329.55874 -329.55874 0.076561482 -0.44528455 -0.51654751 1.1915165 -329.55874 0 27600 -329.55874 -329.55874 -0.09542885 0.20066971 -0.16945983 -0.31749643 -329.55874 0 27700 -329.55874 -329.55874 -0.028351087 -0.10689912 -0.13287513 0.15472098 -329.55874 0 27800 -329.55874 -329.55874 0.00074619285 0.12107216 -0.0064630101 -0.11237057 -329.55874 0 27900 -329.55874 -329.55874 0.00059090628 -0.0044417216 0.00037341719 0.0058410233 -329.55874 0 27910 -329.55874 -329.55874 -0.00034952192 0.0002146103 -0.00045313895 -0.00081003709 -329.55874 0 Loop time of 0.792208 on 1 procs for 484 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 = -329.558725843 -329.558744643 -329.558744643 Force two-norm initial, final = 0.0376293 2.42697e-06 Force max component initial, final = 0.0323929 1.00671e-06 Final line search alpha, max atom move = 1 1.00671e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65114 | 0.65114 | 0.65114 | 0.0 | 82.19 Neigh | 0.006742 | 0.006742 | 0.006742 | 0.0 | 0.85 Comm | 0.011854 | 0.011854 | 0.011854 | 0.0 | 1.50 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.07 Other | | 0.1219 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 14 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 : 27910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27910 -329.56941 -329.56941 -60.860224 -16.168216 -16.844104 -149.56835 -329.56941 0 28000 -329.56955 -329.56955 0.52209439 0.55354864 0.55288099 0.45985354 -329.56955 0 28100 -329.56955 -329.56955 -0.17622918 -0.22687202 -0.17287251 -0.128943 -329.56955 0 28200 -329.56955 -329.56955 -0.20653028 0.0073482901 -0.44224586 -0.18469328 -329.56955 0 28300 -329.56955 -329.56955 0.065974459 0.05274784 0.080020523 0.065155013 -329.56955 0 28400 -329.56955 -329.56955 0.0066596866 0.0037639401 0.028361258 -0.012146138 -329.56955 0 28432 -329.56955 -329.56955 0.00086008317 -0.014182613 0.010275187 0.0064876749 -329.56955 0 Loop time of 0.444956 on 1 procs for 522 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.569405039 -329.569554773 -329.569554773 Force two-norm initial, final = 0.194793 2.32769e-05 Force max component initial, final = 0.185884 1.76252e-05 Final line search alpha, max atom move = 1 1.76252e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37004 | 0.37004 | 0.37004 | 0.0 | 83.16 Neigh | 0.011074 | 0.011074 | 0.011074 | 0.0 | 2.49 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 2.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.11 Other | | 0.05068 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 28432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28432 -329.59197 -329.59197 -116.85142 -9.2821026 -31.454599 -309.81756 -329.59197 0 28500 -329.59256 -329.59256 -0.80052074 -0.80679564 -0.49295877 -1.1018078 -329.59256 0 28600 -329.59257 -329.59257 -1.4373579 -2.5562541 -0.65465678 -1.1011627 -329.59257 0 28700 -329.59257 -329.59257 -0.57843446 -0.57393826 -0.85681778 -0.30454736 -329.59257 0 28800 -329.59257 -329.59257 -0.016245048 -0.073366193 0.040481272 -0.015850223 -329.59257 0 28900 -329.59257 -329.59257 0.00011365956 0.0002238232 6.6209401e-05 5.0946091e-05 -329.59257 0 29000 -329.59257 -329.59257 2.54576e-06 -8.8727197e-05 8.9940942e-05 6.4235344e-06 -329.59257 0 29100 -329.59257 -329.59257 7.0999165e-09 -2.9135687e-07 6.0553854e-07 -2.9288193e-07 -329.59257 0 29200 -329.59257 -329.59257 1.9188612e-09 4.2876221e-09 1.200941e-08 -1.0540449e-08 -329.59257 0 29280 -329.59257 -329.59257 -3.0640933e-09 5.468007e-09 -5.7788703e-09 -8.8814167e-09 -329.59257 0 Loop time of 0.931426 on 1 procs for 848 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 = -329.591967381 -329.592572943 -329.592572943 Force two-norm initial, final = 0.400089 2.31969e-11 Force max component initial, final = 0.385018 1.10371e-11 Final line search alpha, max atom move = 1 1.10371e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7854 | 0.7854 | 0.7854 | 0.0 | 84.32 Neigh | 0.019728 | 0.019728 | 0.019728 | 0.0 | 2.12 Comm | 0.041756 | 0.041756 | 0.041756 | 0.0 | 4.48 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.08357 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 29280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29280 -329.62569 -329.62569 -158.93853 19.092868 -39.189427 -456.71904 -329.62569 0 29300 -329.6269 -329.6269 -2.4490175 -15.558162 64.870438 -56.659328 -329.6269 0 29400 -329.62701 -329.62701 -0.22439207 -5.1705239 2.4398611 2.0574866 -329.62701 0 29500 -329.62701 -329.62701 1.1903389 1.3236293 0.25494059 1.9924469 -329.62701 0 29600 -329.62701 -329.62701 -0.73381557 0.38189886 -1.1250304 -1.4583152 -329.62701 0 29700 -329.62701 -329.62701 0.39993593 0.32787753 0.54338749 0.32854278 -329.62701 0 29800 -329.62701 -329.62701 0.03391237 0.020751424 0.044046498 0.036939189 -329.62701 0 29900 -329.62701 -329.62701 0.012502827 0.0090645857 0.012024563 0.016419333 -329.62701 0 29996 -329.62701 -329.62701 0.00053890384 0.00051165742 0.00052101036 0.00058404375 -329.62701 0 Loop time of 1.25761 on 1 procs for 716 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 = -329.625687878 -329.62701284 -329.62701284 Force two-norm initial, final = 0.588962 2.00868e-06 Force max component initial, final = 0.567513 7.25737e-07 Final line search alpha, max atom move = 1 7.25737e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 84.18 Neigh | 0.049395 | 0.049395 | 0.049395 | 0.0 | 3.93 Comm | 0.054559 | 0.054559 | 0.054559 | 0.0 | 4.34 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.09415 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29996 -329.66986 -329.66986 -199.02917 42.414546 -39.765815 -599.73623 -329.66986 0 30000 -329.6706 -329.6706 -498.53228 -855.01594 -513.73612 -126.84479 -329.6706 0 30100 -329.67217 -329.67217 -0.20443053 0.34036086 2.6693626 -3.623015 -329.67217 0 30200 -329.67218 -329.67218 -0.28671287 0.17783003 -0.21619191 -0.82177673 -329.67218 0 30300 -329.67218 -329.67218 -0.13721566 -0.44512927 0.037813237 -0.0043309431 -329.67218 0 30400 -329.67218 -329.67218 -0.036641981 -0.039522204 -0.03233581 -0.038067929 -329.67218 0 30500 -329.67218 -329.67218 0.00031689605 0.0019381108 -0.0019405368 0.00095311421 -329.67218 0 30600 -329.67218 -329.67218 0.00025545552 -0.0022389752 0.0029061449 9.9196838e-05 -329.67218 0 30700 -329.67218 -329.67218 1.0086398e-05 0.00043112342 -0.0001379928 -0.00026287143 -329.67218 0 30800 -329.67218 -329.67218 2.3906646e-07 2.806766e-07 3.284874e-07 1.0803539e-07 -329.67218 0 30884 -329.67218 -329.67218 -6.3900954e-09 -5.1222297e-09 -1.3036154e-08 -1.0119022e-09 -329.67218 0 Loop time of 1.21848 on 1 procs for 888 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 = -329.669864964 -329.672182101 -329.672182101 Force two-norm initial, final = 0.773177 2.2395e-11 Force max component initial, final = 0.74511 1.61937e-11 Final line search alpha, max atom move = 1 1.61937e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 82.18 Neigh | 0.051208 | 0.051208 | 0.051208 | 0.0 | 4.20 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 2.94 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.016574 | 0.016574 | 0.016574 | 0.0 | 1.36 Other | | 0.1133 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 30884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30884 -329.72419 -329.72419 -242.92593 49.640125 -35.087395 -743.33051 -329.72419 0 30900 -329.72743 -329.72743 7.4294821 -0.1086199 1.2408873 21.156179 -329.72743 0 31000 -329.72781 -329.72781 0.7783445 0.46586247 0.91411191 0.95505911 -329.72781 0 31100 -329.72781 -329.72781 1.0577396 0.49340636 1.0484281 1.6313843 -329.72781 0 31200 -329.72781 -329.72781 0.19364895 0.33345404 0.031202348 0.21629046 -329.72781 0 31300 -329.72781 -329.72781 0.10709423 0.012892704 0.10132915 0.20706082 -329.72781 0 31400 -329.72781 -329.72781 0.0005170562 -0.057678102 0.029935481 0.02929379 -329.72781 0 31500 -329.72781 -329.72781 0.0017605264 0.0010133582 0.003131928 0.0011362929 -329.72781 0 31528 -329.72781 -329.72781 -0.0014678857 0.0024648809 -0.010938903 0.0040703647 -329.72781 0 Loop time of 0.75156 on 1 procs for 644 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 = -329.724190492 -329.72780753 -329.72780753 Force two-norm initial, final = 0.956604 1.49815e-05 Force max component initial, final = 0.923334 1.35852e-05 Final line search alpha, max atom move = 1 1.35852e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61878 | 0.61878 | 0.61878 | 0.0 | 82.33 Neigh | 0.031605 | 0.031605 | 0.031605 | 0.0 | 4.21 Comm | 0.049037 | 0.049037 | 0.049037 | 0.0 | 6.52 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.09 Other | | 0.05136 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 31528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31528 -329.78878 -329.78878 -291.14389 41.28808 -29.087728 -885.63202 -329.78878 0 31600 -329.79396 -329.79396 11.776183 -14.321762 22.641362 27.008948 -329.79396 0 31700 -329.79401 -329.79401 -1.9011404 -0.5512432 -2.9781479 -2.1740301 -329.79401 0 31800 -329.79401 -329.79401 -1.8420959 -2.6299296 -0.79229606 -2.1040619 -329.79401 0 31900 -329.79401 -329.79401 1.5330491 0.70710025 4.6564594 -0.76441246 -329.79401 0 32000 -329.79401 -329.79401 0.074140632 0.29212424 -0.026129306 -0.043573044 -329.79401 0 32100 -329.79401 -329.79401 0.0055016661 0.0031541312 0.01130365 0.0020472173 -329.79401 0 32200 -329.79401 -329.79401 0.0031747929 0.0022847508 0.0029374259 0.004302202 -329.79401 0 32300 -329.79401 -329.79401 -3.8671745e-07 -6.2502271e-05 6.3990051e-05 -2.6479327e-06 -329.79401 0 32349 -329.79401 -329.79401 8.7811559e-08 4.3449367e-08 9.481938e-08 1.2516593e-07 -329.79401 0 Loop time of 0.841167 on 1 procs for 821 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788777436 -329.79401353 -329.79401353 Force two-norm initial, final = 1.1374 3.76635e-10 Force max component initial, final = 1.09984 1.55458e-10 Final line search alpha, max atom move = 1 1.55458e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69214 | 0.69214 | 0.69214 | 0.0 | 82.28 Neigh | 0.04364 | 0.04364 | 0.04364 | 0.0 | 5.19 Comm | 0.023061 | 0.023061 | 0.023061 | 0.0 | 2.74 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.11 Other | | 0.08126 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 32349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32349 -329.86407 -329.86407 -342.71451 16.78051 -26.34437 -1018.5797 -329.86407 0 32400 -329.871 -329.871 -2.9094355 -39.627307 13.539143 17.359857 -329.871 0 32500 -329.87118 -329.87118 2.4577053 0.51868763 4.7870785 2.0673499 -329.87118 0 32600 -329.87118 -329.87118 1.5624783 0.98106656 2.3697955 1.3365728 -329.87118 0 32700 -329.87118 -329.87118 -0.483496 -1.0955875 -0.060050152 -0.29485034 -329.87118 0 32800 -329.87119 -329.87119 0.080474933 0.20348071 -0.25250185 0.29044593 -329.87119 0 32900 -329.87119 -329.87119 -0.080068312 -0.083106051 -0.07930982 -0.077789064 -329.87119 0 32996 -329.87119 -329.87119 -0.00060819928 -0.00098582996 -0.00046507479 -0.00037369309 -329.87119 0 Loop time of 1.13157 on 1 procs for 647 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.864069882 -329.871185314 -329.871185314 Force two-norm initial, final = 1.30667 1.59645e-06 Force max component initial, final = 1.26459 1.22333e-06 Final line search alpha, max atom move = 1 1.22333e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89856 | 0.89856 | 0.89856 | 0.0 | 79.41 Neigh | 0.16215 | 0.16215 | 0.16215 | 0.0 | 14.33 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 1.67 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.05115 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 138 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 : 32996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32996 -329.95047 -329.95047 -391.8167 -20.522308 -27.710774 -1127.217 -329.95047 0 33000 -329.95337 -329.95337 -1012.253 -1503.1765 -1371.4462 -162.13633 -329.95337 0 33100 -329.9595 -329.9595 19.216183 12.914632 24.838868 19.895051 -329.9595 0 33200 -329.95952 -329.95952 1.0024361 1.8647927 2.1599564 -1.0174408 -329.95952 0 33300 -329.95952 -329.95952 -0.24492389 0.29077063 0.029301984 -1.0548443 -329.95952 0 33400 -329.95952 -329.95952 -0.068818491 -0.094156769 -0.040136125 -0.072162578 -329.95952 0 33500 -329.95952 -329.95952 -0.0064629921 -0.0022603597 -0.0042014758 -0.012927141 -329.95952 0 33600 -329.95952 -329.95952 -0.0011604585 -0.00096353455 -0.001384484 -0.0011333569 -329.95952 0 33700 -329.95952 -329.95952 -6.1450974e-08 -0.000448113 0.00051434146 -6.6412813e-05 -329.95952 0 33797 -329.95952 -329.95952 -1.6955354e-07 -1.3997237e-07 -2.4821671e-07 -1.2047155e-07 -329.95952 0 Loop time of 1.1187 on 1 procs for 801 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 = -329.950465569 -329.959519983 -329.959519983 Force two-norm initial, final = 1.44705 4.42642e-10 Force max component initial, final = 1.399 3.07952e-10 Final line search alpha, max atom move = 1 3.07952e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85019 | 0.85019 | 0.85019 | 0.0 | 76.00 Neigh | 0.065508 | 0.065508 | 0.065508 | 0.0 | 5.86 Comm | 0.047537 | 0.047537 | 0.047537 | 0.0 | 4.25 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.1546 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 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 : 33797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33797 -330.04736 -330.04736 -425.71054 -56.501395 -24.904846 -1195.7254 -330.04736 0 33800 -330.04873 -330.04873 487.42477 198.7957 178.85123 1084.6274 -330.04873 0 33900 -330.05804 -330.05804 4.282564 10.502547 0.92625484 1.4188906 -330.05804 0 34000 -330.05807 -330.05807 1.6067343 -6.3996611 0.47440377 10.74546 -330.05807 0 34100 -330.05807 -330.05807 0.49101102 1.184746 0.54531369 -0.25702665 -330.05807 0 34200 -330.05807 -330.05807 0.34805851 0.44767902 0.46187528 0.13462123 -330.05807 0 34300 -330.05807 -330.05807 0.01538797 0.010662498 0.0073784927 0.02812292 -330.05807 0 34400 -330.05807 -330.05807 0.0032802139 -0.0006525282 0.010798509 -0.00030533915 -330.05807 0 34500 -330.05807 -330.05807 -3.3686876e-05 0.00035788472 -6.8919432e-05 -0.00039002591 -330.05807 0 34600 -330.05807 -330.05807 3.7835024e-08 1.1872579e-07 8.38969e-08 -8.9117622e-08 -330.05807 0 34700 -330.05807 -330.05807 -3.4806121e-08 -3.7550926e-08 -3.2680719e-08 -3.4186718e-08 -330.05807 0 34736 -330.05807 -330.05807 -3.811686e-09 -7.4422495e-09 3.4675158e-09 -7.4603244e-09 -330.05807 0 Loop time of 0.973514 on 1 procs for 939 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 = -330.047359858 -330.058069589 -330.058069589 Force two-norm initial, final = 1.53838 1.48416e-11 Force max component initial, final = 1.48348 9.25736e-12 Final line search alpha, max atom move = 1 9.25736e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81489 | 0.81489 | 0.81489 | 0.0 | 83.71 Neigh | 0.041747 | 0.041747 | 0.041747 | 0.0 | 4.29 Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 2.41 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.09 Other | | 0.09243 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 116 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 : 34736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34736 -330.15183 -330.15183 -432.26318 -76.908389 -5.4751035 -1214.4061 -330.15183 0 34800 -330.16338 -330.16338 -25.15684 -26.501914 -53.156712 4.188107 -330.16338 0 34900 -330.16353 -330.16353 -4.9699844 -5.6057663 -7.6732301 -1.6309568 -330.16353 0 35000 -330.16355 -330.16355 -0.66377086 -1.0193 -0.23828189 -0.73373072 -330.16355 0 35100 -330.16355 -330.16355 -0.093165369 0.010698631 -0.16055865 -0.12963609 -330.16355 0 35200 -330.16355 -330.16355 -0.017409899 0.0071334563 0.14578215 -0.2051453 -330.16355 0 35300 -330.16355 -330.16355 0.0058224325 0.0053863193 0.0047198972 0.0073610809 -330.16355 0 35400 -330.16355 -330.16355 0.0032550915 0.0038829736 0.0018963005 0.0039860003 -330.16355 0 35466 -330.16355 -330.16355 -0.0016767424 -0.0037335209 -0.0037856518 0.0024889455 -330.16355 0 Loop time of 1.29164 on 1 procs for 730 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.151829573 -330.163546087 -330.163546087 Force two-norm initial, final = 1.56603 7.29101e-06 Force max component initial, final = 1.50608 4.69301e-06 Final line search alpha, max atom move = 1 4.69301e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 78.21 Neigh | 0.10743 | 0.10743 | 0.10743 | 0.0 | 8.32 Comm | 0.033622 | 0.033622 | 0.033622 | 0.0 | 2.60 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.06 Other | | 0.1395 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 136 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 : 35466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35466 -330.25813 -330.25813 -414.68022 -93.287334 29.781673 -1180.535 -330.25813 0 35500 -330.2695 -330.2695 9.5333988 29.267388 -84.924136 84.256945 -330.2695 0 35600 -330.26998 -330.26998 0.4780053 -0.58283461 1.6531279 0.36372258 -330.26998 0 35700 -330.26998 -330.26998 0.2898686 -0.53338354 0.94121206 0.46177727 -330.26998 0 35800 -330.26999 -330.26999 0.27433637 0.56691202 -0.55197073 0.80806781 -330.26999 0 35900 -330.26999 -330.26999 -0.27364079 -0.32542887 -0.10381674 -0.39167677 -330.26999 0 36000 -330.26999 -330.26999 -0.038580694 0.002650482 -0.086826837 -0.031565727 -330.26999 0 36015 -330.26999 -330.26999 0.02594717 0.054655004 -0.034139658 0.057326162 -330.26999 0 Loop time of 0.657627 on 1 procs for 549 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 = -330.258134089 -330.269985233 -330.269985233 Force two-norm initial, final = 1.52678 0.000125605 Force max component initial, final = 1.46352 7.10879e-05 Final line search alpha, max atom move = 1 7.10879e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51975 | 0.51975 | 0.51975 | 0.0 | 79.03 Neigh | 0.053634 | 0.053634 | 0.053634 | 0.0 | 8.16 Comm | 0.014685 | 0.014685 | 0.014685 | 0.0 | 2.23 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.08 Other | | 0.06893 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36015 -330.35871 -330.35871 -380.75382 -125.62167 70.032134 -1086.6719 -330.35871 0 36100 -330.36952 -330.36952 -58.493612 -45.602943 -74.474816 -55.403077 -330.36952 0 36200 -330.36962 -330.36962 0.98089077 -0.87632229 1.2846976 2.534297 -330.36962 0 36300 -330.36962 -330.36962 0.95651393 1.9554031 -0.15337032 1.067509 -330.36962 0 36400 -330.36962 -330.36962 -0.15261532 -0.7368998 0.1305126 0.14854123 -330.36962 0 36500 -330.36962 -330.36962 0.10395506 0.11339356 0.12772456 0.070747045 -330.36962 0 36600 -330.36962 -330.36962 -0.00055150684 -7.1683454e-05 -0.0013131953 -0.00026964173 -330.36962 0 36700 -330.36962 -330.36962 -0.00014960268 -3.8995257e-05 0.0002047747 -0.00061458748 -330.36962 0 36800 -330.36962 -330.36962 8.8273133e-08 9.3523648e-08 1.5225806e-07 1.9037693e-08 -330.36962 0 36814 -330.36962 -330.36962 -9.1362726e-08 -3.9111572e-08 -1.1852593e-07 -1.1645068e-07 -330.36962 0 Loop time of 1.03075 on 1 procs for 799 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 = -330.358707483 -330.369624395 -330.369624395 Force two-norm initial, final = 1.41433 2.15146e-10 Force max component initial, final = 1.3467 1.46823e-10 Final line search alpha, max atom move = 1 1.46823e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73579 | 0.73579 | 0.73579 | 0.0 | 71.38 Neigh | 0.097373 | 0.097373 | 0.097373 | 0.0 | 9.45 Comm | 0.084947 | 0.084947 | 0.084947 | 0.0 | 8.24 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.08 Other | | 0.1116 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 120 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 : 36814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36814 -330.44533 -330.44533 -323.22712 -168.73708 110.47643 -911.42072 -330.44533 0 36900 -330.45385 -330.45385 43.516759 50.413304 19.109332 61.027642 -330.45385 0 37000 -330.45394 -330.45394 -2.7694937 -4.0494997 -1.4379857 -2.8209957 -330.45394 0 37100 -330.45395 -330.45395 0.032642873 0.63970361 -0.16527018 -0.37650481 -330.45395 0 37200 -330.45395 -330.45395 -0.17078666 -0.36453278 -0.027169403 -0.12065779 -330.45395 0 37300 -330.45395 -330.45395 -0.01063206 0.0025529898 -0.038803551 0.0043543803 -330.45395 0 37400 -330.45395 -330.45395 -0.013621889 -0.011326434 -0.0010941681 -0.028445066 -330.45395 0 37500 -330.45395 -330.45395 0.0086974493 0.023747295 0.013236378 -0.010891325 -330.45395 0 37567 -330.45395 -330.45395 3.353019e-05 3.3422273e-05 2.5957416e-05 4.121088e-05 -330.45395 0 Loop time of 0.993135 on 1 procs for 753 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445331018 -330.45394536 -330.45394536 Force two-norm initial, final = 1.2049 2.43418e-07 Force max component initial, final = 1.12916 6.39264e-08 Final line search alpha, max atom move = 1 6.39264e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81736 | 0.81736 | 0.81736 | 0.0 | 82.30 Neigh | 0.079795 | 0.079795 | 0.079795 | 0.0 | 8.03 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 1.92 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.07 Other | | 0.07606 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37567 -330.51023 -330.51023 -224.50354 -194.31987 150.62042 -629.81116 -330.51023 0 37600 -330.51473 -330.51473 1.7885937 30.071595 18.579379 -43.285193 -330.51473 0 37700 -330.51509 -330.51509 -2.022441 -1.0097966 -1.0920122 -3.9655141 -330.51509 0 37800 -330.5151 -330.5151 -0.96047081 -0.70701456 -1.6638299 -0.510568 -330.5151 0 37900 -330.5151 -330.5151 -0.66010528 -0.82346235 -0.41810421 -0.73874929 -330.5151 0 38000 -330.51511 -330.51511 -0.0059915637 0.0011972003 -0.0072703917 -0.0119015 -330.51511 0 38100 -330.51511 -330.51511 0.0041913318 0.0015519353 0.0046779679 0.0063440924 -330.51511 0 38200 -330.51511 -330.51511 0.00085578653 0.0075308663 -0.0019637676 -0.0029997391 -330.51511 0 38207 -330.51511 -330.51511 -0.0041089744 -0.004274008 -0.0053534573 -0.0026994579 -330.51511 0 Loop time of 0.567972 on 1 procs for 640 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 = -330.510228272 -330.515105059 -330.515105059 Force two-norm initial, final = 0.871444 9.16915e-06 Force max component initial, final = 0.780068 6.62733e-06 Final line search alpha, max atom move = 1 6.62733e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4453 | 0.4453 | 0.4453 | 0.0 | 78.40 Neigh | 0.04823 | 0.04823 | 0.04823 | 0.0 | 8.49 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 2.90 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.10 Other | | 0.05728 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 140 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 : 38207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38207 -330.54829 -330.54829 -98.365885 -190.77816 187.41148 -291.73098 -330.54829 0 38300 -330.54956 -330.54956 1.0345086 3.5529291 -0.26412478 -0.18527861 -330.54956 0 38400 -330.54957 -330.54957 -0.063593133 0.38741505 0.61761214 -1.1958066 -330.54957 0 38500 -330.54958 -330.54958 -1.3218764 -1.5887596 -1.42307 -0.95379952 -330.54958 0 38600 -330.54958 -330.54958 -0.001412698 -0.031032475 0.041166576 -0.014372195 -330.54958 0 38700 -330.54958 -330.54958 5.1925811e-05 -0.038447717 -0.015051818 0.053655313 -330.54958 0 38800 -330.54958 -330.54958 0.0011474753 0.0023130185 0.0017830155 -0.00065360813 -330.54958 0 38900 -330.54958 -330.54958 -0.0001206352 -0.00012041077 -0.00013155937 -0.00010993546 -330.54958 0 38962 -330.54958 -330.54958 -6.1789184e-07 -4.7022944e-07 -4.7556832e-07 -9.0787777e-07 -330.54958 0 Loop time of 0.692167 on 1 procs for 755 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 = -330.548286614 -330.549576536 -330.549576536 Force two-norm initial, final = 0.504289 3.98098e-09 Force max component initial, final = 0.361256 1.1244e-09 Final line search alpha, max atom move = 1 1.1244e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59198 | 0.59198 | 0.59198 | 0.0 | 85.53 Neigh | 0.021738 | 0.021738 | 0.021738 | 0.0 | 3.14 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 2.47 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.06051 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38962 -330.55974 -330.55974 -19.712601 -204.77703 212.21099 -66.571766 -330.55974 0 39000 -330.5599 -330.5599 -2.5714529 6.9534407 -7.4187542 -7.2490451 -330.5599 0 39100 -330.5599 -330.5599 0.61756552 0.30168044 0.92278562 0.62823051 -330.5599 0 39200 -330.5599 -330.5599 0.51452131 0.52466595 0.96626354 0.052634446 -330.5599 0 39300 -330.5599 -330.5599 0.3888817 0.59182369 0.0040958802 0.57072552 -330.5599 0 39400 -330.5599 -330.5599 0.30685833 0.11350172 0.14796734 0.65910593 -330.5599 0 39500 -330.5599 -330.5599 0.26507079 0.21320393 -0.009021418 0.59102987 -330.5599 0 39600 -330.5599 -330.5599 0.25507078 0.37820819 0.39294209 -0.0059379327 -330.5599 0 39700 -330.5599 -330.5599 0.0034414243 0.5138294 -0.10298414 -0.40052099 -330.5599 0 39800 -330.5599 -330.5599 0.0052668665 0.0066165799 0.0048092851 0.0043747345 -330.5599 0 39900 -330.5599 -330.5599 0.00024288177 0.00041524312 0.00051422068 -0.00020081847 -330.5599 0 40000 -330.5599 -330.5599 4.5673362e-06 -3.4590532e-06 2.1800036e-05 -4.6389746e-06 -330.5599 0 40083 -330.5599 -330.5599 7.8446757e-08 1.970824e-08 1.0313457e-07 1.1249746e-07 -330.5599 0 Loop time of 1.1468 on 1 procs for 1121 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 = -330.559744461 -330.559901069 -330.559901069 Force two-norm initial, final = 0.375658 2.93237e-10 Force max component initial, final = 0.262759 1.39299e-10 Final line search alpha, max atom move = 1 1.39299e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98416 | 0.98416 | 0.98416 | 0.0 | 85.82 Neigh | 0.0034215 | 0.0034215 | 0.0034215 | 0.0 | 0.30 Comm | 0.063274 | 0.063274 | 0.063274 | 0.0 | 5.52 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.09 Other | | 0.09468 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40083 -330.55645 -330.55645 6.3368241 1.2368525 -3.9377939 21.711414 -330.55645 0 40100 -330.55645 -330.55645 1.1789742 1.1686974 1.1763416 1.1918838 -330.55645 0 40200 -330.55645 -330.55645 -0.21180204 -0.1264569 -0.099145842 -0.40980337 -330.55645 0 40300 -330.55645 -330.55645 -0.19742117 -0.12236341 -0.10312926 -0.36677086 -330.55645 0 40400 -330.55645 -330.55645 -0.073937648 -0.049650506 -0.049674349 -0.12248809 -330.55645 0 40500 -330.55645 -330.55645 -0.012620924 -0.017154219 -0.0086392606 -0.012069292 -330.55645 0 40600 -330.55645 -330.55645 1.7189754e-06 -1.8735529e-05 4.100025e-05 -1.7107795e-05 -330.55645 0 40700 -330.55645 -330.55645 3.0717652e-07 1.5401422e-06 5.469923e-07 -1.1656049e-06 -330.55645 0 40719 -330.55645 -330.55645 -1.7801221e-07 -1.104769e-06 4.5143969e-07 1.1929264e-07 -330.55645 0 Loop time of 0.556678 on 1 procs for 636 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 = -330.556447107 -330.556453733 -330.556453733 Force two-norm initial, final = 0.0287817 1.52378e-09 Force max component initial, final = 0.0268825 1.36791e-09 Final line search alpha, max atom move = 1 1.36791e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48725 | 0.48725 | 0.48725 | 0.0 | 87.53 Neigh | 0.0045378 | 0.0045378 | 0.0045378 | 0.0 | 0.82 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 2.54 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.11 Other | | 0.04999 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 40719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40719 -330.54582 -330.54582 19.978977 -228.23513 220.39629 67.775771 -330.54582 0 40800 -330.54598 -330.54598 -0.93496769 -0.12348721 -0.59051085 -2.090905 -330.54598 0 40900 -330.54598 -330.54598 -0.22308934 1.2382627 -0.74127592 -1.1662549 -330.54598 0 41000 -330.54598 -330.54598 0.37087888 0.53103534 0.20004927 0.38155202 -330.54598 0 41100 -330.54598 -330.54598 -0.0043279659 0.011784232 -0.030625356 0.0058572267 -330.54598 0 41200 -330.54598 -330.54598 -0.0019584413 -0.015265787 0.0065735236 0.0028169395 -330.54598 0 41300 -330.54598 -330.54598 -0.0030280785 -0.00049957051 -0.0034085687 -0.0051760963 -330.54598 0 41334 -330.54598 -330.54598 -2.9102438e-05 1.6989556e-05 -0.00037375011 0.00026945324 -330.54598 0 Loop time of 0.554793 on 1 procs for 615 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 = -330.545819745 -330.545977522 -330.545977522 Force two-norm initial, final = 0.402847 1.06078e-06 Force max component initial, final = 0.282596 4.62645e-07 Final line search alpha, max atom move = 1 4.62645e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45766 | 0.45766 | 0.45766 | 0.0 | 82.49 Neigh | 0.004828 | 0.004828 | 0.004828 | 0.0 | 0.87 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 2.38 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.10 Other | | 0.07848 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 41334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41334 -330.5203 -330.5203 52.777086 -235.26206 220.82596 172.76736 -330.5203 0 41400 -330.52076 -330.52076 5.3325879 6.5709411 2.2826078 7.1442149 -330.52076 0 41500 -330.52076 -330.52076 0.063039658 0.26503961 0.22602539 -0.30194603 -330.52076 0 41600 -330.52077 -330.52077 0.038137666 0.060292736 0.025229671 0.02889059 -330.52077 0 41689 -330.52077 -330.52077 0.0023538028 0.0021324426 0.002256104 0.0026728616 -330.52077 0 Loop time of 0.418717 on 1 procs for 355 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 = -330.520300275 -330.520765012 -330.520765012 Force two-norm initial, final = 0.458693 7.39844e-06 Force max component initial, final = 0.291302 3.30926e-06 Final line search alpha, max atom move = 1 3.30926e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35432 | 0.35432 | 0.35432 | 0.0 | 84.62 Neigh | 0.016896 | 0.016896 | 0.016896 | 0.0 | 4.04 Comm | 0.0087769 | 0.0087769 | 0.0087769 | 0.0 | 2.10 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.08 Other | | 0.03833 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 41689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41689 -330.48576 -330.48576 81.355054 -223.97345 213.68545 254.35316 -330.48576 0 41700 -330.48646 -330.48646 -98.334273 -60.323049 -184.77527 -49.904495 -330.48646 0 41800 -330.48658 -330.48658 2.0770789 0.96807451 3.0449083 2.2182539 -330.48658 0 41900 -330.48658 -330.48658 0.28265248 0.25464048 1.0619248 -0.46860779 -330.48658 0 42000 -330.48658 -330.48658 0.18846199 0.39786663 -0.40236294 0.56988227 -330.48658 0 42100 -330.48658 -330.48658 -0.0060585197 -0.010521187 0.0065137139 -0.014168086 -330.48658 0 42200 -330.48658 -330.48658 -0.0017043533 -0.0011350894 -0.0024955375 -0.0014824329 -330.48658 0 42300 -330.48658 -330.48658 -0.0040757982 -0.0034141676 -0.0021940678 -0.006619159 -330.48658 0 42393 -330.48658 -330.48658 1.4063506e-07 -3.9298601e-05 2.7227463e-05 1.2493042e-05 -330.48658 0 Loop time of 0.664212 on 1 procs for 704 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 = -330.48576314 -330.486576151 -330.486576151 Force two-norm initial, final = 0.506521 6.5336e-08 Force max component initial, final = 0.314956 4.86808e-08 Final line search alpha, max atom move = 1 4.86808e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57815 | 0.57815 | 0.57815 | 0.0 | 87.04 Neigh | 0.011836 | 0.011836 | 0.011836 | 0.0 | 1.78 Comm | 0.016187 | 0.016187 | 0.016187 | 0.0 | 2.44 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.09 Other | | 0.0573 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 42393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42393 -330.44796 -330.44796 95.302487 -193.46608 192.36257 287.01097 -330.44796 0 42400 -330.44868 -330.44868 20.981245 14.161352 30.504262 18.278121 -330.44868 0 42500 -330.44889 -330.44889 -6.0539438 -9.1519815 -2.2275969 -6.782253 -330.44889 0 42600 -330.44889 -330.44889 0.26114429 0.28890199 0.32591094 0.16861994 -330.44889 0 42700 -330.44889 -330.44889 0.22054077 0.21826997 0.14400023 0.29935213 -330.44889 0 42800 -330.44889 -330.44889 0.0081744611 0.0091187136 0.0012248901 0.01417978 -330.44889 0 42900 -330.44889 -330.44889 0.00052989929 -0.014805804 -0.0083856289 0.024781131 -330.44889 0 43000 -330.44889 -330.44889 -0.0025816535 -0.0036272728 -0.0016740978 -0.0024435901 -330.44889 0 43100 -330.44889 -330.44889 1.4057214e-05 1.4302236e-05 1.433109e-05 1.3538318e-05 -330.44889 0 43103 -330.44889 -330.44889 0.0002407658 4.3758191e-05 0.00044629165 0.00023224756 -330.44889 0 Loop time of 0.526033 on 1 procs for 710 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 = -330.44795606 -330.448894595 -330.448894595 Force two-norm initial, final = 0.503552 6.27404e-07 Force max component initial, final = 0.355418 5.5262e-07 Final line search alpha, max atom move = 1 5.5262e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44554 | 0.44554 | 0.44554 | 0.0 | 84.70 Neigh | 0.016489 | 0.016489 | 0.016489 | 0.0 | 3.13 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.13 Other | | 0.04796 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 43103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43103 -330.41179 -330.41179 97.485289 -137.1491 158.899 270.70597 -330.41179 0 43200 -330.41259 -330.41259 -1.9079791 -1.9356311 -0.95932273 -2.8289834 -330.41259 0 43300 -330.41259 -330.41259 -1.503245 -1.4127929 -2.4736515 -0.62329041 -330.41259 0 43400 -330.41259 -330.41259 0.40692811 0.58611348 0.64385536 -0.009184518 -330.41259 0 43500 -330.41259 -330.41259 0.16023526 -0.089612516 0.054630335 0.51568796 -330.41259 0 43600 -330.41259 -330.41259 -0.00043296987 -0.00055850085 -0.00049513495 -0.00024527379 -330.41259 0 43700 -330.41259 -330.41259 1.4903495e-05 1.8179607e-05 2.0030634e-05 6.5002438e-06 -330.41259 0 43800 -330.41259 -330.41259 -2.5504005e-07 -5.9670402e-07 -4.6287363e-07 2.9445751e-07 -330.41259 0 43900 -330.41259 -330.41259 8.7021609e-09 7.9832455e-09 1.9902262e-08 -1.7790252e-09 -330.41259 0 43927 -330.41259 -330.41259 -1.5275185e-09 -9.2798782e-10 -2.2734351e-09 -1.3811325e-09 -330.41259 0 Loop time of 0.698868 on 1 procs for 824 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 = -330.411785758 -330.412591249 -330.412591249 Force two-norm initial, final = 0.437909 4.18446e-12 Force max component initial, final = 0.335252 2.81545e-12 Final line search alpha, max atom move = 1 2.81545e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58201 | 0.58201 | 0.58201 | 0.0 | 83.28 Neigh | 0.016174 | 0.016174 | 0.016174 | 0.0 | 2.31 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 2.61 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.11 Other | | 0.08154 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 43927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43927 -330.38136 -330.38136 93.855809 -56.656644 118.64872 219.57535 -330.38136 0 44000 -330.3819 -330.3819 -0.17644624 0.34343488 0.11168525 -0.98445887 -330.3819 0 44100 -330.3819 -330.3819 -0.13051215 -0.76307278 0.10199782 0.26953851 -330.3819 0 44200 -330.3819 -330.3819 0.050453765 0.068661986 0.20799057 -0.12529127 -330.3819 0 44300 -330.3819 -330.3819 -1.2770033 -1.7617736 -1.3263345 -0.74290188 -330.3819 0 44364 -330.3819 -330.3819 -0.00062247775 -0.0073237742 -0.0032110607 0.0086674017 -330.3819 0 Loop time of 0.344632 on 1 procs for 437 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 = -330.381360889 -330.381898519 -330.381898519 Force two-norm initial, final = 0.329578 4.27138e-05 Force max component initial, final = 0.271952 1.07344e-05 Final line search alpha, max atom move = 1 1.07344e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28769 | 0.28769 | 0.28769 | 0.0 | 83.48 Neigh | 0.014966 | 0.014966 | 0.014966 | 0.0 | 4.34 Comm | 0.010298 | 0.010298 | 0.010298 | 0.0 | 2.99 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.12 Other | | 0.03119 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 44364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44364 -330.35994 -330.35994 74.340084 9.6120855 72.935965 140.4722 -330.35994 0 44400 -330.36018 -330.36018 1.2961165 3.467617 0.96315204 -0.54241945 -330.36018 0 44500 -330.36018 -330.36018 -0.040738664 -0.16410886 -0.23137346 0.27326632 -330.36018 0 44600 -330.36018 -330.36018 -0.65205597 -0.31021277 -0.55045071 -1.0955044 -330.36018 0 44700 -330.36018 -330.36018 0.97241013 0.85665199 0.8285289 1.2320495 -330.36018 0 44800 -330.36018 -330.36018 -0.043408558 0.18639615 -0.41343444 0.096812622 -330.36018 0 44900 -330.36018 -330.36018 -0.038471635 0.0058174964 -0.087491557 -0.033740843 -330.36018 0 45000 -330.36018 -330.36018 -0.0018023596 0.0078167894 -0.015747139 0.0025232707 -330.36018 0 45026 -330.36018 -330.36018 -0.0049799762 0.0080922085 -0.014969201 -0.0080629362 -330.36018 0 Loop time of 0.804287 on 1 procs for 662 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 = -330.359937487 -330.36018474 -330.36018474 Force two-norm initial, final = 0.20599 2.67185e-05 Force max component initial, final = 0.173993 1.85425e-05 Final line search alpha, max atom move = 1 1.85425e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7101 | 0.7101 | 0.7101 | 0.0 | 88.29 Neigh | 0.0099852 | 0.0099852 | 0.0099852 | 0.0 | 1.24 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 1.88 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.08 Other | | 0.06832 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 45026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45026 -330.34936 -330.34936 24.120024 15.408152 21.047446 35.904472 -330.34936 0 45100 -330.3494 -330.3494 -0.26673133 -0.16233852 -0.32924162 -0.30861385 -330.3494 0 45200 -330.3494 -330.3494 -0.48040395 -0.21726793 -0.017129743 -1.2068142 -330.3494 0 45300 -330.3494 -330.3494 -0.44989503 -0.29706512 -0.12746787 -0.92515209 -330.3494 0 45400 -330.3494 -330.3494 0.42779101 1.3758718 0.0028120389 -0.095310778 -330.3494 0 45500 -330.3494 -330.3494 -0.016353811 0.072212803 -0.07181942 -0.049454816 -330.3494 0 45600 -330.3494 -330.3494 0.00014868917 0.001235931 -0.00048330201 -0.00030656145 -330.3494 0 45692 -330.3494 -330.3494 -1.2966713e-06 2.1766434e-05 -1.5047008e-05 -1.060944e-05 -330.3494 0 Loop time of 0.491818 on 1 procs for 666 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 = -330.349360528 -330.349401472 -330.349401472 Force two-norm initial, final = 0.0609288 3.55509e-08 Force max component initial, final = 0.0444754 2.69625e-08 Final line search alpha, max atom move = 1 2.69625e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4257 | 0.4257 | 0.4257 | 0.0 | 86.56 Neigh | 0.0058029 | 0.0058029 | 0.0058029 | 0.0 | 1.18 Comm | 0.01414 | 0.01414 | 0.01414 | 0.0 | 2.88 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.11 Other | | 0.04551 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45692 -330.35011 -330.35011 -45.312469 -22.200958 -33.613661 -80.122787 -330.35011 0 45700 -330.35014 -330.35014 7.7647765 12.040513 9.5606552 1.6931612 -330.35014 0 45800 -330.35016 -330.35016 -0.43102737 -0.675799 -0.21875734 -0.39852579 -330.35016 0 45900 -330.35016 -330.35016 -0.051231973 -0.020056307 -0.047674771 -0.085964842 -330.35016 0 46000 -330.35016 -330.35016 0.014195797 0.045952038 0.023177252 -0.0265419 -330.35016 0 46063 -330.35016 -330.35016 0.010699221 0.016965284 0.0050917905 0.010040589 -330.35016 0 Loop time of 0.279021 on 1 procs for 371 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 = -330.350111412 -330.350158559 -330.350158559 Force two-norm initial, final = 0.113304 2.74812e-05 Force max component initial, final = 0.0992514 2.10149e-05 Final line search alpha, max atom move = 1 2.10149e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23546 | 0.23546 | 0.23546 | 0.0 | 84.39 Neigh | 0.0090373 | 0.0090373 | 0.0090373 | 0.0 | 3.24 Comm | 0.0082324 | 0.0082324 | 0.0082324 | 0.0 | 2.95 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.11 Other | | 0.02588 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 46063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46063 -330.36197 -330.36197 -102.51772 -35.752636 -84.872007 -186.92853 -330.36197 0 46100 -330.36223 -330.36223 -4.5377903 12.940633 -26.708298 0.15429351 -330.36223 0 46200 -330.36225 -330.36225 -0.27189745 -0.058471156 -0.44021607 -0.31700513 -330.36225 0 46300 -330.36225 -330.36225 0.068801259 0.28031572 -0.4508789 0.37696697 -330.36225 0 46400 -330.36225 -330.36225 -0.10626988 -0.2013683 -0.059374633 -0.058066711 -330.36225 0 46500 -330.36225 -330.36225 0.096058751 0.11096746 0.042845368 0.13436342 -330.36225 0 46600 -330.36225 -330.36225 -0.0024718342 -0.0050725936 -0.0022104314 -0.00013247759 -330.36225 0 46700 -330.36225 -330.36225 -0.00018894873 0.00066035508 -0.00029662649 -0.00093057479 -330.36225 0 46800 -330.36225 -330.36225 -0.00012943292 -0.0001692034 -0.00016167263 -5.7422734e-05 -330.36225 0 46880 -330.36225 -330.36225 -1.460247e-08 2.14381e-08 -1.0213201e-08 -5.5032308e-08 -330.36225 0 Loop time of 0.888479 on 1 procs for 817 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 = -330.361972771 -330.362254956 -330.362254956 Force two-norm initial, final = 0.264552 8.20749e-11 Force max component initial, final = 0.231546 6.81682e-11 Final line search alpha, max atom move = 1 6.81682e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76823 | 0.76823 | 0.76823 | 0.0 | 86.47 Neigh | 0.023802 | 0.023802 | 0.023802 | 0.0 | 2.68 Comm | 0.019584 | 0.019584 | 0.019584 | 0.0 | 2.20 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.09 Other | | 0.07588 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 46880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46880 -330.38376 -330.38376 -130.25191 11.003894 -129.27514 -272.48449 -330.38376 0 46900 -330.38429 -330.38429 3.7341329 10.45801 14.383914 -13.639525 -330.38429 0 47000 -330.38439 -330.38439 0.2252699 0.080073917 -0.41095991 1.0066957 -330.38439 0 47100 -330.38439 -330.38439 -1.2206111 -1.8379942 -0.20764393 -1.616195 -330.38439 0 47200 -330.38439 -330.38439 0.076042029 0.033600506 0.20365377 -0.0091281885 -330.38439 0 47300 -330.38439 -330.38439 -0.015467534 -0.017004605 -0.0098813182 -0.019516679 -330.38439 0 47378 -330.38439 -330.38439 0.00028065641 -0.00050310581 0.0017261711 -0.00038109602 -330.38439 0 Loop time of 0.817468 on 1 procs for 498 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383755603 -330.384389989 -330.384389989 Force two-norm initial, final = 0.383744 2.35749e-06 Force max component initial, final = 0.337491 2.13777e-06 Final line search alpha, max atom move = 1 2.13777e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71456 | 0.71456 | 0.71456 | 0.0 | 87.41 Neigh | 0.053377 | 0.053377 | 0.053377 | 0.0 | 6.53 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 1.52 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.03651 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 47378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47378 -330.41293 -330.41293 -140.22112 85.220308 -168.268 -337.61566 -330.41293 0 47400 -330.41381 -330.41381 1.6174421 13.283513 -10.86623 2.435044 -330.41381 0 47500 -330.41394 -330.41394 1.9389016 1.8505952 1.59123 2.3748796 -330.41394 0 47600 -330.41394 -330.41394 -0.92461542 -0.78920461 -0.82466311 -1.1599785 -330.41394 0 47700 -330.41394 -330.41394 0.29195481 0.085341289 0.23665963 0.55386351 -330.41394 0 47800 -330.41394 -330.41394 -0.00015319755 0.00093103221 0.00042468392 -0.0018153088 -330.41394 0 47900 -330.41394 -330.41394 -2.4526825e-05 -6.974521e-05 7.4120118e-06 -1.1247276e-05 -330.41394 0 47962 -330.41394 -330.41394 -2.7909658e-08 3.062882e-07 -4.242876e-08 -3.4758841e-07 -330.41394 0 Loop time of 0.964639 on 1 procs for 584 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 = -330.412932107 -330.413943351 -330.413943351 Force two-norm initial, final = 0.49071 7.96139e-10 Force max component initial, final = 0.41811 4.30503e-10 Final line search alpha, max atom move = 1 4.30503e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78411 | 0.78411 | 0.78411 | 0.0 | 81.29 Neigh | 0.0476 | 0.0476 | 0.0476 | 0.0 | 4.93 Comm | 0.026415 | 0.026415 | 0.026415 | 0.0 | 2.74 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.06 Other | | 0.1058 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 47962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47962 -330.44614 -330.44614 -147.14326 142.2516 -203.39603 -380.28535 -330.44614 0 48000 -330.44739 -330.44739 1.1508812 -7.1786775 49.371208 -38.739887 -330.44739 0 48100 -330.44747 -330.44747 -12.192812 -17.022686 -6.6810335 -12.874716 -330.44747 0 48200 -330.44747 -330.44747 -0.034667658 -0.61387206 0.32519254 0.18467654 -330.44747 0 48300 -330.44747 -330.44747 -0.015736464 0.0012701205 -0.089578166 0.041098655 -330.44747 0 48400 -330.44747 -330.44747 0.0012600915 0.0020828336 0.00013997952 0.0015574615 -330.44747 0 48500 -330.44747 -330.44747 3.9083744e-05 -3.7070474e-05 6.0570188e-05 9.3751517e-05 -330.44747 0 48600 -330.44747 -330.44747 -4.978873e-07 -5.9112822e-06 3.0063598e-06 1.4112605e-06 -330.44747 0 48687 -330.44747 -330.44747 6.4923158e-08 -8.0244071e-08 3.5931164e-07 -8.4298099e-08 -330.44747 0 Loop time of 0.843619 on 1 procs for 725 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 = -330.446143672 -330.447467261 -330.447467261 Force two-norm initial, final = 0.574528 4.71917e-10 Force max component initial, final = 0.470892 4.44907e-10 Final line search alpha, max atom move = 1 4.44907e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63689 | 0.63689 | 0.63689 | 0.0 | 75.50 Neigh | 0.11131 | 0.11131 | 0.11131 | 0.0 | 13.19 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 2.23 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.08 Other | | 0.0758 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 48687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48687 -330.47937 -330.47937 -144.58487 178.33763 -231.69945 -380.3928 -330.47937 0 48700 -330.48035 -330.48035 61.595087 78.112126 108.59665 -1.9235124 -330.48035 0 48800 -330.48074 -330.48074 -0.95571933 -1.5315807 -1.9605861 0.62500888 -330.48074 0 48900 -330.48074 -330.48074 0.97012881 1.5387452 0.20900384 1.1626374 -330.48074 0 49000 -330.48074 -330.48074 0.5239236 0.57885643 0.6410575 0.35185687 -330.48074 0 49100 -330.48074 -330.48074 -0.00011488048 -0.03969114 0.016224276 0.023122222 -330.48074 0 49200 -330.48074 -330.48074 -0.007434119 -0.061721596 0.047792535 -0.0083732962 -330.48074 0 49300 -330.48074 -330.48074 -0.0014719165 -0.0053705389 -0.0026985165 0.0036533059 -330.48074 0 49383 -330.48074 -330.48074 0.00024100699 -0.000613185 -0.0020873661 0.0034235721 -330.48074 0 Loop time of 0.805177 on 1 procs for 696 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 = -330.479370518 -330.480743978 -330.480743978 Force two-norm initial, final = 0.605094 5.07243e-06 Force max component initial, final = 0.470958 4.23933e-06 Final line search alpha, max atom move = 1 4.23933e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65866 | 0.65866 | 0.65866 | 0.0 | 81.80 Neigh | 0.033313 | 0.033313 | 0.033313 | 0.0 | 4.14 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 2.35 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.012909 | 0.012909 | 0.012909 | 0.0 | 1.60 Other | | 0.08127 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 49383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49383 -330.50727 -330.50727 -116.90084 206.80806 -247.82757 -309.68301 -330.50727 0 49400 -330.50802 -330.50802 40.698266 38.448187 43.450318 40.196294 -330.50802 0 49500 -330.50824 -330.50824 -5.257884 -1.6272617 0.9491808 -15.095571 -330.50824 0 49600 -330.50825 -330.50825 -0.29701656 1.0990431 -0.45848408 -1.5316087 -330.50825 0 49700 -330.50825 -330.50825 0.025139001 0.043816607 0.021841566 0.0097588293 -330.50825 0 49800 -330.50825 -330.50825 4.5952572e-06 0.00013789578 -7.9957248e-05 -4.4152756e-05 -330.50825 0 49900 -330.50825 -330.50825 -1.2271481e-07 -1.2803437e-07 -1.304039e-07 -1.0970615e-07 -330.50825 0 49935 -330.50825 -330.50825 -4.7943779e-10 -1.7868171e-08 -2.8175824e-08 4.4605681e-08 -330.50825 0 Loop time of 0.702109 on 1 procs for 552 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 = -330.507267096 -330.508248377 -330.508248377 Force two-norm initial, final = 0.561501 6.98671e-11 Force max component initial, final = 0.383358 5.52252e-11 Final line search alpha, max atom move = 1 5.52252e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59758 | 0.59758 | 0.59758 | 0.0 | 85.11 Neigh | 0.025514 | 0.025514 | 0.025514 | 0.0 | 3.63 Comm | 0.014727 | 0.014727 | 0.014727 | 0.0 | 2.10 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.08 Other | | 0.06358 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49935 -330.52289 -330.52289 -59.322376 231.43005 -249.38709 -160.01009 -330.52289 0 50000 -330.52325 -330.52325 2.1815063 -3.4413107 11.178432 -1.1926024 -330.52325 0 50100 -330.52326 -330.52326 1.48666 1.8521671 1.2503569 1.3574559 -330.52326 0 50200 -330.52326 -330.52326 1.1802076 1.1768194 0.68012345 1.6836798 -330.52326 0 50300 -330.52326 -330.52326 -0.19833885 2.0182524 -0.0027623728 -2.6105066 -330.52326 0 50400 -330.52326 -330.52326 -0.20708679 -1.5379619 0.12359534 0.79310617 -330.52326 0 50500 -330.52326 -330.52326 -0.00043164556 -0.00062196535 0.00045621502 -0.0011291863 -330.52326 0 50600 -330.52326 -330.52326 -7.9106317e-05 -8.2463722e-06 -0.00010032522 -0.00012874735 -330.52326 0 50700 -330.52326 -330.52326 -1.6705151e-08 4.8167234e-08 2.2759732e-08 -1.2104242e-07 -330.52326 0 50800 -330.52326 -330.52326 -5.5374313e-08 -3.7455446e-08 -1.1226904e-07 -1.639845e-08 -330.52326 0 50828 -330.52326 -330.52326 -1.8985047e-09 -1.2596784e-09 -2.3397288e-09 -2.0961068e-09 -330.52326 0 Loop time of 0.898788 on 1 procs for 893 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 = -330.522894252 -330.523264424 -330.523264424 Force two-norm initial, final = 0.468099 5.01529e-12 Force max component initial, final = 0.30868 2.89669e-12 Final line search alpha, max atom move = 1 2.89669e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75743 | 0.75743 | 0.75743 | 0.0 | 84.27 Neigh | 0.036597 | 0.036597 | 0.036597 | 0.0 | 4.07 Comm | 0.01928 | 0.01928 | 0.01928 | 0.0 | 2.15 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.08451 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 50828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50828 -330.51913 -330.51913 17.021051 244.71117 -239.22534 45.577319 -330.51913 0 50900 -330.51929 -330.51929 -0.066245208 0.063547823 -0.20203566 -0.060247788 -330.51929 0 51000 -330.5193 -330.5193 -0.049360841 0.15698093 -0.25410379 -0.050959657 -330.5193 0 51100 -330.5193 -330.5193 -0.065984045 -0.26430259 -0.052418419 0.11876888 -330.5193 0 51170 -330.5193 -330.5193 0.012479301 0.031053046 0.018976363 -0.012591507 -330.5193 0 Loop time of 0.283275 on 1 procs for 342 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 = -330.519130069 -330.519297525 -330.519297525 Force two-norm initial, final = 0.42805 7.22273e-05 Force max component initial, final = 0.302874 3.84219e-05 Final line search alpha, max atom move = 1 3.84219e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23269 | 0.23269 | 0.23269 | 0.0 | 82.14 Neigh | 0.008924 | 0.008924 | 0.008924 | 0.0 | 3.15 Comm | 0.016954 | 0.016954 | 0.016954 | 0.0 | 5.98 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.12 Other | | 0.02432 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51170 -330.48956 -330.48956 170.53906 296.28105 -215.36844 430.70456 -330.48956 0 51200 -330.49121 -330.49121 67.081126 92.120513 45.61374 63.509125 -330.49121 0 51300 -330.49133 -330.49133 -2.2534775 -2.3561816 -11.198733 6.7944816 -330.49133 0 51400 -330.49134 -330.49134 0.308025 0.58902298 1.1466618 -0.81160977 -330.49134 0 51500 -330.49134 -330.49134 0.86936246 0.63830532 1.5038051 0.46597693 -330.49134 0 51600 -330.49134 -330.49134 -0.54967473 -0.39828931 -1.0384242 -0.21231073 -330.49134 0 51700 -330.49134 -330.49134 -0.051291952 -0.1627537 -0.11277727 0.12165511 -330.49134 0 51756 -330.49134 -330.49134 -0.025688638 -0.0012372044 0.0093618457 -0.085190554 -330.49134 0 Loop time of 0.662298 on 1 procs for 586 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 = -330.489558786 -330.491340367 -330.491340367 Force two-norm initial, final = 0.716329 0.000121146 Force max component initial, final = 0.533083 0.000105424 Final line search alpha, max atom move = 1 0.000105424 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56757 | 0.56757 | 0.56757 | 0.0 | 85.70 Neigh | 0.022338 | 0.022338 | 0.022338 | 0.0 | 3.37 Comm | 0.014714 | 0.014714 | 0.014714 | 0.0 | 2.22 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05696 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51756 -330.42959 -330.42959 387.72036 361.9493 -176.83213 978.04392 -330.42959 0 51800 -330.4364 -330.4364 -17.728011 7.1164974 -20.153691 -40.146841 -330.4364 0 51900 -330.4367 -330.4367 2.7981733 2.3542405 4.5623048 1.4779746 -330.4367 0 52000 -330.43671 -330.43671 0.36834712 0.31803863 0.085769954 0.70123278 -330.43671 0 52100 -330.43671 -330.43671 0.54222265 0.76829148 -0.16040658 1.018783 -330.43671 0 52200 -330.43671 -330.43671 0.00031563582 -0.020545218 -0.023025125 0.044517251 -330.43671 0 52300 -330.43671 -330.43671 -0.00039021776 0.0034118942 -0.00092519357 -0.003657354 -330.43671 0 52400 -330.43671 -330.43671 -0.00011126298 -0.00022673264 0.00032217625 -0.00042923257 -330.43671 0 52500 -330.43671 -330.43671 0.00020664878 0.00025129964 0.00017395725 0.00019468945 -330.43671 0 52600 -330.43671 -330.43671 -2.0104134e-08 -4.751398e-08 3.2601284e-08 -4.5399706e-08 -330.43671 0 52634 -330.43671 -330.43671 7.4981862e-10 8.8423917e-10 3.7683334e-10 9.8838334e-10 -330.43671 0 Loop time of 0.971845 on 1 procs for 878 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 = -330.429594761 -330.43671093 -330.43671093 Force two-norm initial, final = 1.35225 2.93731e-12 Force max component initial, final = 1.21069 1.22314e-12 Final line search alpha, max atom move = 1 1.22314e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84139 | 0.84139 | 0.84139 | 0.0 | 86.58 Neigh | 0.041461 | 0.041461 | 0.041461 | 0.0 | 4.27 Comm | 0.022303 | 0.022303 | 0.022303 | 0.0 | 2.29 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.06564 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52634 -330.34761 -330.34761 497.07221 316.55372 -130.21356 1304.8765 -330.34761 0 52700 -330.35918 -330.35918 -16.342528 -15.875108 -12.22665 -20.925825 -330.35918 0 52800 -330.35934 -330.35934 -0.50775543 -0.2063557 -0.7717042 -0.54520638 -330.35934 0 52900 -330.35934 -330.35934 -0.4151067 -0.081854546 -0.58206698 -0.58139858 -330.35934 0 53000 -330.35934 -330.35934 -0.052062179 -0.29277896 0.10846665 0.028125775 -330.35934 0 53100 -330.35934 -330.35934 -0.11232672 -0.1255768 -0.12461054 -0.086792827 -330.35934 0 53200 -330.35934 -330.35934 0.00017962248 0.00025434598 0.00013791549 0.00014660597 -330.35934 0 53205 -330.35934 -330.35934 -1.3738438e-05 -0.00013063669 -0.00011576697 0.00020518835 -330.35934 0 Loop time of 0.612056 on 1 procs for 571 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 = -330.347612583 -330.359342416 -330.359342416 Force two-norm initial, final = 1.73041 4.3132e-07 Force max component initial, final = 1.61571 2.53978e-07 Final line search alpha, max atom move = 1 2.53978e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47779 | 0.47779 | 0.47779 | 0.0 | 78.06 Neigh | 0.048799 | 0.048799 | 0.048799 | 0.0 | 7.97 Comm | 0.029291 | 0.029291 | 0.029291 | 0.0 | 4.79 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.10 Other | | 0.05547 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 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 : 53205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53205 -330.2528 -330.2528 532.93048 227.93013 -84.792652 1455.6539 -330.2528 0 53300 -330.26671 -330.26671 -5.7480324 -11.856052 84.975015 -90.36306 -330.26671 0 53400 -330.26685 -330.26685 0.12615382 0.97520931 0.29977835 -0.8965262 -330.26685 0 53500 -330.26685 -330.26685 -1.01149 -0.52189275 -1.3153442 -1.1972331 -330.26685 0 53600 -330.26685 -330.26685 -0.21486354 -0.58055975 -0.67111446 0.60708358 -330.26685 0 53700 -330.26685 -330.26685 -0.015211926 -0.021075312 -0.030323625 0.0057631604 -330.26685 0 53800 -330.26685 -330.26685 -0.023335362 -0.017280295 -0.014327253 -0.038398536 -330.26685 0 53900 -330.26685 -330.26685 -0.00020028313 0.0064446723 0.0030581056 -0.010103627 -330.26685 0 54000 -330.26685 -330.26685 -2.2746962e-07 -1.6951967e-07 -5.0309695e-07 -9.7922371e-09 -330.26685 0 54100 -330.26685 -330.26685 -1.5762789e-08 3.0857245e-08 -8.7867551e-08 9.7219406e-09 -330.26685 0 54175 -330.26685 -330.26685 -4.9389705e-09 -4.4814263e-09 -7.8150197e-09 -2.5204656e-09 -330.26685 0 Loop time of 0.913003 on 1 procs for 970 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.252797837 -330.266849211 -330.266849211 Force two-norm initial, final = 1.89669 1.44573e-11 Force max component initial, final = 1.80302 9.68502e-12 Final line search alpha, max atom move = 1 9.68502e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79741 | 0.79741 | 0.79741 | 0.0 | 87.34 Neigh | 0.026394 | 0.026394 | 0.026394 | 0.0 | 2.89 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.39 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.06631 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54175 -330.15237 -330.15237 540.84539 151.18671 -41.311165 1512.6606 -330.15237 0 54200 -330.16612 -330.16612 83.356398 -100.18803 245.0238 105.23342 -330.16612 0 54300 -330.16703 -330.16703 -2.9276642 -5.6210596 -2.0401933 -1.1217397 -330.16703 0 54400 -330.16706 -330.16706 0.40648588 -0.066348163 0.28638328 0.99942253 -330.16706 0 54500 -330.16706 -330.16706 0.0076402574 -0.0025357342 -0.0010225262 0.026479033 -330.16706 0 54532 -330.16706 -330.16706 0.018077317 0.023985595 0.0063138114 0.023932546 -330.16706 0 Loop time of 0.296627 on 1 procs for 357 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 = -330.152372137 -330.167059514 -330.167059514 Force two-norm initial, final = 1.95571 4.34706e-05 Force max component initial, final = 1.87433 2.9739e-05 Final line search alpha, max atom move = 1 2.9739e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23167 | 0.23167 | 0.23167 | 0.0 | 78.10 Neigh | 0.030035 | 0.030035 | 0.030035 | 0.0 | 10.13 Comm | 0.0095594 | 0.0095594 | 0.0095594 | 0.0 | 3.22 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.10 Other | | 0.02499 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 54532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54532 -330.05302 -330.05302 538.14843 104.79997 -1.3184352 1510.9638 -330.05302 0 54600 -330.067 -330.067 -18.061878 -34.424994 38.029966 -57.790606 -330.067 0 54700 -330.06717 -330.06717 -14.104219 -19.98742 1.6916681 -24.016905 -330.06717 0 54800 -330.06717 -330.06717 -0.41080225 -0.0075115995 -1.4516706 0.22677547 -330.06717 0 54900 -330.06717 -330.06717 -0.11087593 0.48649374 -0.44067401 -0.37844753 -330.06717 0 55000 -330.06717 -330.06717 -0.021977819 -0.033551277 -0.062216297 0.029834118 -330.06717 0 55100 -330.06717 -330.06717 -0.11718168 -0.10331865 -0.1441541 -0.1040723 -330.06717 0 55200 -330.06717 -330.06717 -0.091243834 -0.1164587 -0.15884477 0.0015719662 -330.06717 0 55300 -330.06717 -330.06717 0.00020517343 0.00019926167 0.00027739557 0.00013886306 -330.06717 0 55400 -330.06717 -330.06717 1.2403786e-06 2.6947774e-06 1.2193207e-06 -1.9296224e-07 -330.06717 0 55500 -330.06717 -330.06717 -8.3223918e-09 -3.611649e-08 7.3779824e-09 3.7713324e-09 -330.06717 0 55536 -330.06717 -330.06717 9.5505121e-10 5.8123715e-10 -2.2201496e-09 4.5040661e-09 -330.06717 0 Loop time of 1.29779 on 1 procs for 1004 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 = -330.053016436 -330.067169992 -330.067169992 Force two-norm initial, final = 1.94726 1.01884e-11 Force max component initial, final = 1.87295 5.58175e-12 Final line search alpha, max atom move = 1 5.58175e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 83.15 Neigh | 0.079467 | 0.079467 | 0.079467 | 0.0 | 6.12 Comm | 0.03839 | 0.03839 | 0.03839 | 0.0 | 2.96 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.07 Other | | 0.09975 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 130 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 : 55536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55536 -329.96013 -329.96013 517.58417 72.584361 25.915843 1454.2523 -329.96013 0 55600 -329.97258 -329.97258 10.596895 22.381719 36.626115 -27.217149 -329.97258 0 55700 -329.97281 -329.97281 5.0641548 4.3650536 9.5784053 1.2490053 -329.97281 0 55800 -329.97281 -329.97281 -0.042654023 0.78492705 -0.29487686 -0.61801225 -329.97281 0 55900 -329.97281 -329.97281 -0.55934819 0.41493799 -0.31223757 -1.780745 -329.97281 0 56000 -329.97281 -329.97281 -0.19422895 -0.24379598 0.15828698 -0.49717784 -329.97281 0 56100 -329.97281 -329.97281 -0.23862607 -0.17792994 -0.3917039 -0.14624436 -329.97281 0 56200 -329.97281 -329.97281 -0.036634906 -0.092629302 -0.02228058 0.0050051641 -329.97281 0 56259 -329.97281 -329.97281 0.01227869 0.013115057 0.012582152 0.01113886 -329.97281 0 Loop time of 1.17048 on 1 procs for 723 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 = -329.960134698 -329.972808285 -329.972808285 Force two-norm initial, final = 1.87123 2.64981e-05 Force max component initial, final = 1.80338 1.62734e-05 Final line search alpha, max atom move = 1 1.62734e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9289 | 0.9289 | 0.9289 | 0.0 | 79.36 Neigh | 0.10898 | 0.10898 | 0.10898 | 0.0 | 9.31 Comm | 0.063753 | 0.063753 | 0.063753 | 0.0 | 5.45 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.06802 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 56259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56259 -329.87652 -329.87652 469.79473 31.126989 33.841268 1344.4159 -329.87652 0 56300 -329.88669 -329.88669 73.680968 104.85864 92.498783 23.685476 -329.88669 0 56400 -329.88704 -329.88704 2.0984224 0.58807936 3.6482123 2.0589756 -329.88704 0 56500 -329.88705 -329.88705 -0.051613584 -0.011340354 -0.44693532 0.30343492 -329.88705 0 56600 -329.88705 -329.88705 0.61563419 1.4134108 -0.30443198 0.73792375 -329.88705 0 56700 -329.88705 -329.88705 -0.012563064 -0.012285501 -0.019348215 -0.0060554764 -329.88705 0 56800 -329.88705 -329.88705 -0.00046646595 0.00014147417 -0.00056451637 -0.00097635565 -329.88705 0 56820 -329.88705 -329.88705 -1.4580548e-05 -0.00014350168 -1.8883977e-05 0.00011864401 -329.88705 0 Loop time of 0.500573 on 1 procs for 561 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 = -329.87652245 -329.887050768 -329.887050768 Force two-norm initial, final = 1.72768 4.03988e-07 Force max component initial, final = 1.66785 1.78122e-07 Final line search alpha, max atom move = 1 1.78122e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41069 | 0.41069 | 0.41069 | 0.0 | 82.04 Neigh | 0.033441 | 0.033441 | 0.033441 | 0.0 | 6.68 Comm | 0.014645 | 0.014645 | 0.014645 | 0.0 | 2.93 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.04118 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56820 -329.80257 -329.80257 405.11519 -14.847477 30.832589 1199.3605 -329.80257 0 56900 -329.81075 -329.81075 -16.4401 -70.438716 -17.656188 38.774604 -329.81075 0 57000 -329.81078 -329.81078 -0.3627125 1.1090285 1.2365756 -3.4337416 -329.81078 0 57100 -329.81078 -329.81078 -0.43402404 -0.70023682 -0.31021679 -0.2916185 -329.81078 0 57200 -329.81078 -329.81078 -0.08257787 -0.10744838 -0.091935507 -0.048349718 -329.81078 0 57300 -329.81078 -329.81078 0.0066772224 0.0059373546 0.0085371327 0.00555718 -329.81078 0 57362 -329.81078 -329.81078 0.00033733699 0.0012708972 -0.0016549129 0.0013960267 -329.81078 0 Loop time of 0.438252 on 1 procs for 542 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 = -329.802570017 -329.810777391 -329.810777391 Force two-norm initial, final = 1.54044 7.87292e-06 Force max component initial, final = 1.48845 2.05442e-06 Final line search alpha, max atom move = 1 2.05442e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3562 | 0.3562 | 0.3562 | 0.0 | 81.28 Neigh | 0.028913 | 0.028913 | 0.028913 | 0.0 | 6.60 Comm | 0.013623 | 0.013623 | 0.013623 | 0.0 | 3.11 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.03891 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 57362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57362 -329.73794 -329.73794 340.22641 -47.027441 28.798828 1038.9078 -329.73794 0 57400 -329.74379 -329.74379 76.087892 76.703928 58.819428 92.74032 -329.74379 0 57500 -329.74402 -329.74402 -0.3578925 -1.7549734 -0.69969877 1.3809947 -329.74402 0 57600 -329.74402 -329.74402 -1.1127264 -2.1730227 -1.5295814 0.36442476 -329.74402 0 57700 -329.74402 -329.74402 -0.15073214 -0.26532559 -0.27440827 0.087537432 -329.74402 0 57800 -329.74402 -329.74402 -0.15123413 -0.19243868 -0.093277965 -0.16798574 -329.74402 0 57900 -329.74402 -329.74402 -0.00065682299 0.00093085653 -0.0034512089 0.00054988344 -329.74402 0 58000 -329.74402 -329.74402 -8.4731004e-06 -1.537305e-05 -4.4058899e-06 -5.6403609e-06 -329.74402 0 58025 -329.74402 -329.74402 1.6670079e-05 2.8216568e-05 7.8610821e-06 1.3932586e-05 -329.74402 0 Loop time of 0.676069 on 1 procs for 663 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 = -329.737938447 -329.744018831 -329.744018831 Force two-norm initial, final = 1.33528 4.51893e-08 Force max component initial, final = 1.28974 3.50444e-08 Final line search alpha, max atom move = 1 3.50444e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59312 | 0.59312 | 0.59312 | 0.0 | 87.73 Neigh | 0.021891 | 0.021891 | 0.021891 | 0.0 | 3.24 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 2.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.04511 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58025 -329.68256 -329.68256 281.62085 -59.007083 30.961642 872.90799 -329.68256 0 58100 -329.68678 -329.68678 -2.9286914 -51.212724 16.689071 25.737578 -329.68678 0 58200 -329.68683 -329.68683 -0.091551983 -0.20296364 -0.036247911 -0.035444399 -329.68683 0 58300 -329.68683 -329.68683 0.10688399 0.12813864 0.091390587 0.10112275 -329.68683 0 58400 -329.68683 -329.68683 0.0015658721 0.0098945364 0.005086339 -0.010283259 -329.68683 0 58500 -329.68683 -329.68683 -0.0012106447 -0.011443088 0.018110832 -0.010299678 -329.68683 0 58573 -329.68683 -329.68683 0.00034990385 0.0033312348 -0.0055391566 0.0032576333 -329.68683 0 Loop time of 0.449229 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682558539 -329.686830435 -329.686830435 Force two-norm initial, final = 1.12335 9.07424e-06 Force max component initial, final = 1.08397 6.87979e-06 Final line search alpha, max atom move = 1 6.87979e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36293 | 0.36293 | 0.36293 | 0.0 | 80.79 Neigh | 0.031683 | 0.031683 | 0.031683 | 0.0 | 7.05 Comm | 0.014197 | 0.014197 | 0.014197 | 0.0 | 3.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.11 Other | | 0.03983 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 58573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58573 -329.63669 -329.63669 228.53878 -53.286341 33.992792 704.90989 -329.63669 0 58600 -329.63929 -329.63929 -3.1439775 -28.970956 -6.3874641 25.926488 -329.63929 0 58700 -329.63947 -329.63947 3.2704144 4.5707726 5.6469859 -0.40651524 -329.63947 0 58800 -329.63948 -329.63948 -0.63440791 -0.86953856 -0.56661121 -0.46707396 -329.63948 0 58900 -329.63948 -329.63948 -0.35520283 -0.41049742 -0.45796466 -0.19714641 -329.63948 0 59000 -329.63948 -329.63948 0.0011242247 0.00076554941 0.00065352381 0.0019536009 -329.63948 0 59020 -329.63948 -329.63948 -0.0031199685 -0.00010544647 -0.0039910206 -0.0052634385 -329.63948 0 Loop time of 0.612695 on 1 procs for 447 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 = -329.636686803 -329.639480439 -329.639480439 Force two-norm initial, final = 0.908053 1.00751e-05 Force max component initial, final = 0.875556 6.53724e-06 Final line search alpha, max atom move = 1 6.53724e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47678 | 0.47678 | 0.47678 | 0.0 | 77.82 Neigh | 0.077277 | 0.077277 | 0.077277 | 0.0 | 12.61 Comm | 0.012285 | 0.012285 | 0.012285 | 0.0 | 2.00 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.07 Other | | 0.04583 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 59020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59020 -329.60081 -329.60081 179.86504 -31.450019 33.685137 537.36 -329.60081 0 59100 -329.60243 -329.60243 0.5057968 7.201111 1.6841899 -7.3679105 -329.60243 0 59200 -329.60245 -329.60245 -0.83256567 -1.3031866 -1.5924713 0.39796092 -329.60245 0 59300 -329.60245 -329.60245 -0.32304859 -0.0499225 -0.44295345 -0.47626983 -329.60245 0 59400 -329.60245 -329.60245 -0.0086539079 -0.00026674304 -0.0090956144 -0.016599366 -329.60245 0 59500 -329.60245 -329.60245 -0.0015277084 -0.0015476626 -0.0025922959 -0.00044316663 -329.60245 0 59600 -329.60245 -329.60245 -0.00066095718 -0.00049402223 -0.00078180191 -0.00070704739 -329.60245 0 59700 -329.60245 -329.60245 -2.2411262e-05 -2.6707614e-05 -1.7534088e-05 -2.2992084e-05 -329.60245 0 59773 -329.60245 -329.60245 1.0758464e-07 9.6152065e-08 -3.3078394e-07 5.573858e-07 -329.60245 0 Loop time of 0.802641 on 1 procs for 753 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 = -329.600806805 -329.60244768 -329.60244768 Force two-norm initial, final = 0.69206 8.30352e-10 Force max component initial, final = 0.667578 6.92436e-10 Final line search alpha, max atom move = 1 6.92436e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67034 | 0.67034 | 0.67034 | 0.0 | 83.52 Neigh | 0.04425 | 0.04425 | 0.04425 | 0.0 | 5.51 Comm | 0.019534 | 0.019534 | 0.019534 | 0.0 | 2.43 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.09 Other | | 0.06767 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 106 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 : 59773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59773 -329.57569 -329.57569 132.86173 0.059256765 27.928497 370.59742 -329.57569 0 59800 -329.57643 -329.57643 -19.691643 -6.5981294 -41.681569 -10.795231 -329.57643 0 59900 -329.57648 -329.57648 -0.38256635 -1.5832089 0.83208107 -0.39657119 -329.57648 0 60000 -329.57648 -329.57648 -0.34795068 -0.70186195 0.12267124 -0.46466135 -329.57648 0 60100 -329.57648 -329.57648 -0.24166065 -0.6028506 0.45160516 -0.57373652 -329.57648 0 60200 -329.57648 -329.57648 -0.0094372126 -0.020271827 -0.0034294118 -0.0046103987 -329.57648 0 60300 -329.57648 -329.57648 -0.035052128 -0.037807962 -0.021132812 -0.04621561 -329.57648 0 60400 -329.57648 -329.57648 0.00080937657 0.00032289221 0.00082425634 0.0012809811 -329.57648 0 60500 -329.57648 -329.57648 8.1109158e-06 4.4783091e-05 -2.894998e-05 8.4996363e-06 -329.57648 0 60552 -329.57648 -329.57648 1.5545877e-09 -6.3194274e-07 8.5072485e-07 -2.1411834e-07 -329.57648 0 Loop time of 0.903464 on 1 procs for 779 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 = -329.5756858 -329.576483261 -329.576483261 Force two-norm initial, final = 0.477069 1.34896e-09 Force max component initial, final = 0.460478 1.05716e-09 Final line search alpha, max atom move = 1 1.05716e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73311 | 0.73311 | 0.73311 | 0.0 | 81.14 Neigh | 0.047716 | 0.047716 | 0.047716 | 0.0 | 5.28 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 2.00 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.1037 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 60552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60552 -329.56222 -329.56222 77.802101 17.535 16.445958 199.42534 -329.56222 0 60600 -329.56246 -329.56246 0.52263515 -0.80265861 3.1665036 -0.79593952 -329.56246 0 60700 -329.56247 -329.56247 -0.70452472 -0.51475093 -1.8129916 0.21416832 -329.56247 0 60800 -329.56247 -329.56247 -0.21378791 0.13556339 -0.51863684 -0.25829028 -329.56247 0 60900 -329.56247 -329.56247 -0.15983263 0.195999 -0.32375147 -0.35174541 -329.56247 0 61000 -329.56247 -329.56247 -0.014460929 -0.021028843 -0.017728861 -0.0046250829 -329.56247 0 61003 -329.56247 -329.56247 -0.0026986532 -0.0043018339 -0.0053714303 0.0015773045 -329.56247 0 Loop time of 0.498402 on 1 procs for 451 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 = -329.562220783 -329.562465898 -329.562465898 Force two-norm initial, final = 0.258152 1.54905e-05 Force max component initial, final = 0.247822 6.67544e-06 Final line search alpha, max atom move = 1 6.67544e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40851 | 0.40851 | 0.40851 | 0.0 | 81.96 Neigh | 0.028063 | 0.028063 | 0.028063 | 0.0 | 5.63 Comm | 0.011011 | 0.011011 | 0.011011 | 0.0 | 2.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.09 Other | | 0.05027 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 34 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 : 61003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61003 -329.56095 -329.56095 8.7357025 3.8631276 0.91613275 21.427847 -329.56095 0 61100 -329.56097 -329.56097 0.16716212 -0.28606385 0.25542291 0.5321273 -329.56097 0 61200 -329.56097 -329.56097 0.16427589 -0.020209849 0.30746571 0.2055718 -329.56097 0 61300 -329.56097 -329.56097 0.11909361 0.20435555 0.12908247 0.023842803 -329.56097 0 61400 -329.56097 -329.56097 0.0067348364 0.028415088 -0.032825633 0.024615054 -329.56097 0 61500 -329.56097 -329.56097 -1.5864796e-05 -0.00036110652 0.00039410938 -8.0597246e-05 -329.56097 0 61600 -329.56097 -329.56097 -0.00014390356 -9.7944413e-05 -0.00013406524 -0.00019970104 -329.56097 0 61700 -329.56097 -329.56097 -6.5253671e-08 1.3716648e-06 -6.3481342e-07 -9.3261234e-07 -329.56097 0 61800 -329.56097 -329.56097 -3.7676247e-09 4.9717414e-09 9.5183835e-09 -2.5792999e-08 -329.56097 0 61857 -329.56097 -329.56097 -1.2787279e-09 -8.3372767e-10 9.5223979e-11 -3.0976799e-09 -329.56097 0 Loop time of 0.962207 on 1 procs for 854 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 = -329.560947928 -329.56096527 -329.56096527 Force two-norm initial, final = 0.0322248 5.32859e-12 Force max component initial, final = 0.02663 3.84972e-12 Final line search alpha, max atom move = 1 3.84972e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84739 | 0.84739 | 0.84739 | 0.0 | 88.07 Neigh | 0.003778 | 0.003778 | 0.003778 | 0.0 | 0.39 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 1.99 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.09 Other | | 0.09088 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61857 -329.5719 -329.5719 -61.31707 -15.718146 -15.263635 -152.96943 -329.5719 0 61900 -329.57205 -329.57205 -1.2433394 -1.2359576 -1.3795974 -1.1144633 -329.57205 0 62000 -329.57205 -329.57205 0.81037672 2.3628133 0.94866227 -0.88034541 -329.57205 0 62100 -329.57205 -329.57205 0.45008389 0.13585123 0.43840843 0.775992 -329.57205 0 62200 -329.57205 -329.57205 0.11891156 0.13035983 0.2331947 -0.0068198392 -329.57205 0 62300 -329.57205 -329.57205 -0.009791217 -0.027973796 0.081914638 -0.083314493 -329.57205 0 62351 -329.57205 -329.57205 0.0031778836 -0.010121906 0.017763426 0.0018921304 -329.57205 0 Loop time of 0.703744 on 1 procs for 494 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 = -329.571896719 -329.572052364 -329.572052364 Force two-norm initial, final = 0.198829 2.89923e-05 Force max component initial, final = 0.190108 2.20749e-05 Final line search alpha, max atom move = 1 2.20749e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58546 | 0.58546 | 0.58546 | 0.0 | 83.19 Neigh | 0.011271 | 0.011271 | 0.011271 | 0.0 | 1.60 Comm | 0.012514 | 0.012514 | 0.012514 | 0.0 | 1.78 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.07 Other | | 0.09393 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62351 -329.59469 -329.59469 -116.07135 -7.6036165 -28.389561 -312.22086 -329.59469 0 62400 -329.59529 -329.59529 5.0622985 22.160804 -9.5486857 2.5747773 -329.59529 0 62500 -329.5953 -329.5953 -1.5077046 -1.0709786 -2.5730963 -0.87903885 -329.5953 0 62600 -329.5953 -329.5953 -0.35788573 -0.15780484 -0.26258703 -0.65326531 -329.5953 0 62700 -329.5953 -329.5953 -0.037091265 -0.01318715 -0.050034012 -0.048052634 -329.5953 0 62800 -329.5953 -329.5953 0.0050650593 0.011432877 -0.010201287 0.013963588 -329.5953 0 62900 -329.5953 -329.5953 4.9822265e-05 -2.3694284e-05 -0.00018354897 0.00035671005 -329.5953 0 63000 -329.5953 -329.5953 2.5409081e-06 -2.051251e-05 2.2526381e-05 5.6088541e-06 -329.5953 0 63100 -329.5953 -329.5953 -3.5984512e-08 2.5828594e-06 -2.6274456e-06 -6.336729e-08 -329.5953 0 63159 -329.5953 -329.5953 2.5350222e-08 1.5154815e-08 3.5139272e-08 2.5756578e-08 -329.5953 0 Loop time of 1.24159 on 1 procs for 808 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 = -329.594685406 -329.595299902 -329.595299902 Force two-norm initial, final = 0.402741 5.95783e-11 Force max component initial, final = 0.388 4.36639e-11 Final line search alpha, max atom move = 1 4.36639e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 86.91 Neigh | 0.026022 | 0.026022 | 0.026022 | 0.0 | 2.10 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.49 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.07 Other | | 0.1171 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 63159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63159 -329.62858 -329.62858 -158.00697 20.910241 -36.097225 -458.83393 -329.62858 0 63200 -329.62987 -329.62987 -13.241308 -9.7050922 -9.6969453 -20.321886 -329.62987 0 63300 -329.62992 -329.62992 1.4705902 1.0990449 2.0215835 1.2911423 -329.62992 0 63400 -329.62992 -329.62992 -0.24366615 -0.65583477 0.28879171 -0.36395538 -329.62992 0 63500 -329.62992 -329.62992 -0.071650194 -0.54193642 0.090909301 0.23607654 -329.62992 0 63600 -329.62992 -329.62992 0.041894194 0.032532715 0.1083864 -0.015236532 -329.62992 0 63700 -329.62992 -329.62992 -0.0082279714 -0.0097522642 -0.0035363865 -0.011395263 -329.62992 0 63744 -329.62992 -329.62992 -5.6940512e-05 -7.4940332e-05 -9.5656407e-05 -2.2479734e-07 -329.62992 0 Loop time of 0.861733 on 1 procs for 585 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.628579317 -329.629916806 -329.629916806 Force two-norm initial, final = 0.591446 2.74544e-07 Force max component initial, final = 0.570134 1.18846e-07 Final line search alpha, max atom move = 1 1.18846e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70841 | 0.70841 | 0.70841 | 0.0 | 82.21 Neigh | 0.082484 | 0.082484 | 0.082484 | 0.0 | 9.57 Comm | 0.026983 | 0.026983 | 0.026983 | 0.0 | 3.13 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.07 Other | | 0.04316 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 63744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63744 -329.67289 -329.67289 -198.78546 43.556796 -37.786448 -602.12673 -329.67289 0 63800 -329.67517 -329.67517 -14.415558 22.398266 -34.139132 -31.505807 -329.67517 0 63900 -329.67523 -329.67523 0.15189606 0.092413673 0.28283659 0.080437905 -329.67523 0 64000 -329.67523 -329.67523 0.031725552 0.087387995 -0.10067024 0.1084589 -329.67523 0 64100 -329.67523 -329.67523 0.035203927 0.21851333 0.27972677 -0.39262832 -329.67523 0 64200 -329.67523 -329.67523 -0.0023245339 -0.0079528395 -0.0010345538 0.0020137915 -329.67523 0 64300 -329.67523 -329.67523 -2.6761663e-06 2.564661e-05 1.0176713e-06 -3.469278e-05 -329.67523 0 64400 -329.67523 -329.67523 2.9257341e-07 3.1997207e-06 -1.2962954e-06 -1.0257051e-06 -329.67523 0 64500 -329.67523 -329.67523 -1.0377761e-08 1.3442897e-07 -9.3215936e-08 -7.2346316e-08 -329.67523 0 64576 -329.67523 -329.67523 1.9154079e-09 1.6436671e-09 2.9994484e-09 1.1031081e-09 -329.67523 0 Loop time of 0.909302 on 1 procs for 832 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.672892694 -329.675229937 -329.675229937 Force two-norm initial, final = 0.776163 5.13752e-12 Force max component initial, final = 0.748071 3.72592e-12 Final line search alpha, max atom move = 1 3.72592e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75919 | 0.75919 | 0.75919 | 0.0 | 83.49 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 3.16 Comm | 0.019803 | 0.019803 | 0.019803 | 0.0 | 2.18 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.09 Other | | 0.1006 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 64576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64576 -329.72735 -329.72735 -243.65585 49.825704 -34.638268 -746.15499 -329.72735 0 64600 -329.7308 -329.7308 -63.75486 -26.581566 -60.883711 -103.7993 -329.7308 0 64700 -329.73099 -329.73099 -0.46939485 -2.6732819 0.34065463 0.92444273 -329.73099 0 64800 -329.731 -329.731 1.411245 2.2645595 0.21426768 1.7549077 -329.731 0 64900 -329.731 -329.731 0.96225588 1.4239691 0.038139284 1.4246592 -329.731 0 65000 -329.731 -329.731 -0.44043326 -0.65456548 -0.16018796 -0.50654634 -329.731 0 65096 -329.731 -329.731 -0.0054064639 -0.006393418 -0.0039939582 -0.0058320155 -329.731 0 Loop time of 0.568022 on 1 procs for 520 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 = -329.727348627 -329.73099717 -329.73099717 Force two-norm initial, final = 0.960192 1.1866e-05 Force max component initial, final = 0.926832 7.9387e-06 Final line search alpha, max atom move = 1 7.9387e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46972 | 0.46972 | 0.46972 | 0.0 | 82.69 Neigh | 0.044234 | 0.044234 | 0.044234 | 0.0 | 7.79 Comm | 0.013996 | 0.013996 | 0.013996 | 0.0 | 2.46 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.10 Other | | 0.03941 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65096 -329.7921 -329.7921 -292.76792 40.401776 -29.980832 -888.72469 -329.7921 0 65100 -329.79377 -329.79377 -767.06353 -1234.7942 -903.34921 -163.04719 -329.79377 0 65200 -329.79735 -329.79735 -2.2327828 -3.0158893 -2.0002143 -1.6822446 -329.79735 0 65300 -329.79738 -329.79738 2.1094617 2.8471568 1.9392542 1.5419742 -329.79738 0 65400 -329.79738 -329.79738 0.31282062 0.033444138 -0.15609551 1.0611132 -329.79738 0 65500 -329.79738 -329.79738 0.12034452 -0.32600129 0.26750631 0.41952855 -329.79738 0 65600 -329.79738 -329.79738 0.0094344784 0.011619594 0.011808809 0.0048750314 -329.79738 0 65700 -329.79738 -329.79738 6.5698134e-05 0.00018638605 0.00014401173 -0.00013330338 -329.79738 0 65800 -329.79738 -329.79738 8.6262835e-06 -0.00047650512 0.0012306929 -0.00072830889 -329.79738 0 65900 -329.79738 -329.79738 -6.7401856e-08 -7.1942431e-07 -2.5361821e-07 7.7083694e-07 -329.79738 0 65906 -329.79738 -329.79738 -1.3921416e-08 -4.3793032e-08 1.2445351e-07 -1.2242473e-07 -329.79738 0 Loop time of 0.770821 on 1 procs for 810 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 = -329.792098883 -329.79737851 -329.79737851 Force two-norm initial, final = 1.14134 2.81631e-10 Force max component initial, final = 1.10367 1.54514e-10 Final line search alpha, max atom move = 1 1.54514e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65126 | 0.65126 | 0.65126 | 0.0 | 84.49 Neigh | 0.035287 | 0.035287 | 0.035287 | 0.0 | 4.58 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 2.47 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.06431 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 65906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65906 -329.86761 -329.86761 -344.66689 15.304587 -28.027522 -1021.2777 -329.86761 0 66000 -329.87471 -329.87471 -23.527025 4.5986485 -37.714349 -37.465374 -329.87471 0 66100 -329.87477 -329.87477 0.23862573 1.4628865 0.23159114 -0.97860046 -329.87477 0 66200 -329.87477 -329.87477 1.1159393 1.5327679 1.4027195 0.41233073 -329.87477 0 66300 -329.87477 -329.87477 0.02937918 0.0039083007 0.050393879 0.033835361 -329.87477 0 66400 -329.87477 -329.87477 -0.00050620808 -0.0050267623 0.0052739852 -0.0017658471 -329.87477 0 66500 -329.87477 -329.87477 -0.00085503738 -0.00024427065 -0.0016173873 -0.00070345417 -329.87477 0 66600 -329.87477 -329.87477 -7.3276585e-06 -4.1815505e-06 -1.1454484e-05 -6.3469413e-06 -329.87477 0 66700 -329.87477 -329.87477 -6.9691035e-08 -1.7822559e-07 3.4322198e-08 -6.516971e-08 -329.87477 0 66798 -329.87477 -329.87477 4.2141983e-09 4.2254958e-09 4.6591809e-09 3.7579183e-09 -329.87477 0 Loop time of 0.704175 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 = -329.867605802 -329.874769721 -329.874769721 Force two-norm initial, final = 1.31018 1.06482e-11 Force max component initial, final = 1.26792 5.78255e-12 Final line search alpha, max atom move = 1 5.78255e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57422 | 0.57422 | 0.57422 | 0.0 | 81.55 Neigh | 0.041672 | 0.041672 | 0.041672 | 0.0 | 5.92 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 3.17 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.12 Other | | 0.06496 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66798 -329.95423 -329.95423 -392.87361 -21.204654 -29.036711 -1128.3795 -329.95423 0 66800 -329.955 -329.955 -88.640976 -139.88593 -147.97697 21.939976 -329.955 0 66900 -329.96324 -329.96324 -8.1156624 -0.98005059 -16.61633 -6.7506063 -329.96324 0 67000 -329.96331 -329.96331 -1.7336775 -0.30990628 -1.6174135 -3.2737127 -329.96331 0 67100 -329.96331 -329.96331 -0.6164327 0.76694776 -0.6497094 -1.9665365 -329.96331 0 67200 -329.96331 -329.96331 -0.085935188 -0.14731715 -0.06000562 -0.050482789 -329.96331 0 67300 -329.96331 -329.96331 0.010000926 0.030205057 0.0065213971 -0.0067236765 -329.96331 0 67400 -329.96331 -329.96331 0.007343996 0.0035495016 0.0038515773 0.014630909 -329.96331 0 67500 -329.96331 -329.96331 -0.00090068086 -0.0018667837 -0.00073127622 -0.00010398262 -329.96331 0 67600 -329.96331 -329.96331 -1.6070808e-09 1.4414199e-07 -5.0500196e-09 -1.4391321e-07 -329.96331 0 67658 -329.96331 -329.96331 4.2300646e-09 5.9564083e-09 3.6186473e-09 3.1151381e-09 -329.96331 0 Loop time of 0.836794 on 1 procs for 860 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 = -329.954225778 -329.96331407 -329.96331407 Force two-norm initial, final = 1.44865 1.19209e-11 Force max component initial, final = 1.40042 7.3885e-12 Final line search alpha, max atom move = 1 7.3885e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69685 | 0.69685 | 0.69685 | 0.0 | 83.28 Neigh | 0.038677 | 0.038677 | 0.038677 | 0.0 | 4.62 Comm | 0.02118 | 0.02118 | 0.02118 | 0.0 | 2.53 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.10 Other | | 0.0791 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 67658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67658 -330.05122 -330.05122 -424.97476 -55.368855 -25.109238 -1194.4462 -330.05122 0 67700 -330.06152 -330.06152 -64.922744 -48.631679 -83.081421 -63.055133 -330.06152 0 67800 -330.06191 -330.06191 -0.44447111 -3.0833831 0.54167007 1.2082997 -330.06191 0 67900 -330.06193 -330.06193 -0.074240643 -0.84412117 -1.3066637 1.9280629 -330.06193 0 68000 -330.06193 -330.06193 -0.12190098 0.031608063 -0.44075882 0.043447808 -330.06193 0 68100 -330.06193 -330.06193 -0.024177269 -0.064112631 0.14073364 -0.14915281 -330.06193 0 68200 -330.06193 -330.06193 0.0017499733 0.0031093718 0.0071862628 -0.0050457146 -330.06193 0 68300 -330.06193 -330.06193 0.0084185631 0.013342456 0.008536609 0.0033766239 -330.06193 0 68400 -330.06193 -330.06193 -1.2318748e-06 -6.6819982e-08 3.337605e-06 -6.9664093e-06 -330.06193 0 68500 -330.06193 -330.06193 -1.4792115e-08 -3.4478524e-08 -8.9706515e-09 -9.2716832e-10 -330.06193 0 68517 -330.06193 -330.06193 3.3707234e-08 1.9672954e-08 5.4064776e-08 2.7383972e-08 -330.06193 0 Loop time of 0.826944 on 1 procs for 859 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 = -330.051218656 -330.061926381 -330.061926381 Force two-norm initial, final = 1.53677 8.22551e-11 Force max component initial, final = 1.48187 6.70486e-11 Final line search alpha, max atom move = 1 6.70486e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66539 | 0.66539 | 0.66539 | 0.0 | 80.46 Neigh | 0.039266 | 0.039266 | 0.039266 | 0.0 | 4.75 Comm | 0.035085 | 0.035085 | 0.035085 | 0.0 | 4.24 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.09 Other | | 0.08623 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68517 -330.15551 -330.15551 -430.64836 -75.700793 -5.3288189 -1210.9155 -330.15551 0 68600 -330.16709 -330.16709 -25.943972 -34.314548 -16.297459 -27.219909 -330.16709 0 68700 -330.16718 -330.16718 2.9497676 3.7448676 2.8505557 2.2538796 -330.16718 0 68800 -330.16718 -330.16718 -0.082587618 -0.076670295 -0.069322729 -0.10176983 -330.16718 0 68900 -330.16718 -330.16718 -0.00076687023 0.0090238484 -0.019310073 0.0079856136 -330.16718 0 68950 -330.16718 -330.16718 0.00012718549 0.00081963193 0.00096597669 -0.0014040521 -330.16718 0 Loop time of 0.358427 on 1 procs for 433 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.155506811 -330.167184361 -330.167184361 Force two-norm initial, final = 1.56154 4.10963e-06 Force max component initial, final = 1.50172 1.74164e-06 Final line search alpha, max atom move = 1 1.74164e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26846 | 0.26846 | 0.26846 | 0.0 | 74.90 Neigh | 0.046806 | 0.046806 | 0.046806 | 0.0 | 13.06 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 3.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.11 Other | | 0.03013 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 136 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 : 68950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68950 -330.2613 -330.2613 -413.05224 -93.658451 29.472384 -1174.9707 -330.2613 0 69000 -330.27283 -330.27283 -11.622393 -3.6564654 -28.616878 -2.5938356 -330.27283 0 69100 -330.27308 -330.27308 -0.36008484 -1.6691411 -0.38606451 0.97495112 -330.27308 0 69200 -330.27308 -330.27308 -0.19143959 -0.46390877 -0.11328433 0.0028743414 -330.27308 0 69300 -330.27308 -330.27308 -0.01691282 -0.019659599 -0.010590885 -0.020487976 -330.27308 0 69400 -330.27308 -330.27308 -8.3664498e-05 -0.0014702035 -0.00019200413 0.0014112142 -330.27308 0 69402 -330.27308 -330.27308 -0.00045071826 -0.00044451126 -0.00045732685 -0.00045031669 -330.27308 0 Loop time of 0.528418 on 1 procs for 452 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 = -330.26130351 -330.273078177 -330.273078177 Force two-norm initial, final = 1.51974 1.42551e-06 Force max component initial, final = 1.45661 5.66716e-07 Final line search alpha, max atom move = 1 5.66716e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41656 | 0.41656 | 0.41656 | 0.0 | 78.83 Neigh | 0.039057 | 0.039057 | 0.039057 | 0.0 | 7.39 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 2.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.08 Other | | 0.05986 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 114 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 : 69402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69402 -330.36104 -330.36104 -378.42081 -126.73379 69.595516 -1078.1242 -330.36104 0 69500 -330.3718 -330.3718 -4.7315792 -4.1228643 -6.4801187 -3.5917546 -330.3718 0 69600 -330.37182 -330.37182 -3.8388121 -5.8829315 -0.5125205 -5.1209842 -330.37182 0 69700 -330.37182 -330.37182 0.39920707 0.7315169 -0.53978335 1.0058877 -330.37182 0 69800 -330.37182 -330.37182 0.026888184 0.021359557 0.025214739 0.034090255 -330.37182 0 69900 -330.37182 -330.37182 -0.00013296732 -0.00066053695 0.0010837845 -0.00082214946 -330.37182 0 70000 -330.37182 -330.37182 -1.8309181e-05 -0.0001662654 -2.5101527e-05 0.00013643938 -330.37182 0 70100 -330.37182 -330.37182 4.1998354e-05 5.7421046e-05 6.557878e-05 2.9952369e-06 -330.37182 0 70200 -330.37182 -330.37182 -1.9708089e-07 -1.3983332e-07 -1.9613771e-07 -2.5527164e-07 -330.37182 0 70297 -330.37182 -330.37182 9.159494e-10 1.8855346e-09 -5.9536688e-09 6.8159823e-09 -330.37182 0 Loop time of 0.844359 on 1 procs for 895 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 = -330.36103946 -330.371824224 -330.371824224 Force two-norm initial, final = 1.40358 1.25566e-11 Force max component initial, final = 1.33609 8.44951e-12 Final line search alpha, max atom move = 1 8.44951e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71344 | 0.71344 | 0.71344 | 0.0 | 84.49 Neigh | 0.027444 | 0.027444 | 0.027444 | 0.0 | 3.25 Comm | 0.021307 | 0.021307 | 0.021307 | 0.0 | 2.52 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.08124 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70297 -330.44647 -330.44647 -319.05297 -168.95324 110.14573 -898.35141 -330.44647 0 70300 -330.44744 -330.44744 427.94118 401.6708 -11.061904 893.21465 -330.44744 0 70400 -330.45486 -330.45486 -5.8517666 -3.019985 0.16073022 -14.696045 -330.45486 0 70500 -330.45488 -330.45488 0.1382113 0.32796027 0.11338573 -0.026712097 -330.45488 0 70600 -330.45488 -330.45488 0.25885954 -0.00056639168 0.73853025 0.038614761 -330.45488 0 70700 -330.45488 -330.45488 -0.029143039 -0.028122059 -0.062594075 0.0032870168 -330.45488 0 70800 -330.45488 -330.45488 0.00020099937 0.00014289777 0.0033499505 -0.0028898501 -330.45488 0 70900 -330.45488 -330.45488 0.00036720933 -0.00088980543 0.00035872123 0.0016327122 -330.45488 0 71000 -330.45488 -330.45488 0.00040237011 0.00043766693 -0.00018242669 0.00095187009 -330.45488 0 71076 -330.45488 -330.45488 1.3449751e-07 1.4677078e-07 1.1003017e-07 1.4669157e-07 -330.45488 0 Loop time of 0.846241 on 1 procs for 779 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446467882 -330.454884576 -330.454884576 Force two-norm initial, final = 1.18844 1.82383e-09 Force max component initial, final = 1.11296 4.3644e-10 Final line search alpha, max atom move = 1 4.3644e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64212 | 0.64212 | 0.64212 | 0.0 | 75.88 Neigh | 0.038656 | 0.038656 | 0.038656 | 0.0 | 4.57 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 2.26 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.1455 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 71076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71076 -330.50986 -330.50986 -218.00894 -192.62684 150.39723 -611.7972 -330.50986 0 71100 -330.51407 -330.51407 80.859241 -13.432561 88.727121 167.28316 -330.51407 0 71200 -330.51448 -330.51448 -27.937157 -48.228725 -39.080229 3.4974822 -330.51448 0 71300 -330.5145 -330.5145 0.0097075476 -0.98827048 0.79464382 0.22274931 -330.5145 0 71400 -330.5145 -330.5145 -0.45598293 -0.74794319 -0.42674934 -0.19325625 -330.5145 0 71500 -330.5145 -330.5145 -0.42694734 -0.80517125 -0.29927013 -0.17640062 -330.5145 0 71600 -330.5145 -330.5145 -0.056547337 -0.064302991 -0.029100137 -0.076238883 -330.5145 0 71700 -330.5145 -330.5145 -0.053522075 0.0049865805 -0.099265759 -0.066287048 -330.5145 0 71800 -330.5145 -330.5145 -0.0031031654 -0.0099567134 0.00036024542 0.00028697187 -330.5145 0 71813 -330.5145 -330.5145 0.007829842 0.0074471579 0.0078680766 0.0081742916 -330.5145 0 Loop time of 0.735457 on 1 procs for 737 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.509858182 -330.514495888 -330.514495888 Force two-norm initial, final = 0.849045 1.82775e-05 Force max component initial, final = 0.757751 1.01269e-05 Final line search alpha, max atom move = 1 1.01269e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61609 | 0.61609 | 0.61609 | 0.0 | 83.77 Neigh | 0.043195 | 0.043195 | 0.043195 | 0.0 | 5.87 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 2.72 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.09 Other | | 0.05531 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 71813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71813 -330.54628 -330.54628 -92.170489 -188.6211 186.98568 -274.87605 -330.54628 0 71900 -330.54743 -330.54743 -7.2706155 -9.6051707 6.7333817 -18.940057 -330.54743 0 72000 -330.54744 -330.54744 -0.69668971 -0.61660044 -1.0486221 -0.42484661 -330.54744 0 72100 -330.54744 -330.54744 -0.031344746 -0.025000999 -0.024745902 -0.044287337 -330.54744 0 72116 -330.54744 -330.54744 -0.035698048 -0.045164923 -0.023606587 -0.038322633 -330.54744 0 Loop time of 0.249985 on 1 procs for 303 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 = -330.546280058 -330.547438468 -330.547438468 Force two-norm initial, final = 0.486499 9.65104e-05 Force max component initial, final = 0.340383 5.59332e-05 Final line search alpha, max atom move = 1 5.59332e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19423 | 0.19423 | 0.19423 | 0.0 | 77.70 Neigh | 0.024599 | 0.024599 | 0.024599 | 0.0 | 9.84 Comm | 0.00879 | 0.00879 | 0.00879 | 0.0 | 3.52 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.11 Other | | 0.02204 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 72116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72116 -330.55628 -330.55628 -16.61453 -204.38244 211.16659 -56.627743 -330.55628 0 72200 -330.55642 -330.55642 0.16664792 1.2507151 -1.5053797 0.75460838 -330.55642 0 72300 -330.55642 -330.55642 -0.36193895 0.63340599 -0.018576165 -1.7006467 -330.55642 0 72400 -330.55642 -330.55642 -0.29655546 0.60592643 -0.96153025 -0.53406258 -330.55642 0 72500 -330.55642 -330.55642 -0.14099535 -0.065070752 0.10434686 -0.46226214 -330.55642 0 72600 -330.55642 -330.55642 -0.0097639418 -0.012152483 -0.014850485 -0.0022888576 -330.55642 0 72664 -330.55642 -330.55642 0.034502006 0.031731576 0.038591799 0.033182643 -330.55642 0 Loop time of 0.547205 on 1 procs for 548 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 = -330.556279058 -330.556417454 -330.556417454 Force two-norm initial, final = 0.37163 7.4847e-05 Force max component initial, final = 0.261467 4.77691e-05 Final line search alpha, max atom move = 1 4.77691e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44272 | 0.44272 | 0.44272 | 0.0 | 80.90 Neigh | 0.0062425 | 0.0062425 | 0.0062425 | 0.0 | 1.14 Comm | 0.031726 | 0.031726 | 0.031726 | 0.0 | 5.80 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.06588 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 72664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72664 -330.54607 -330.54607 19.638911 3.9004878 -11.426592 66.442837 -330.54607 0 72700 -330.54613 -330.54613 -2.5847727 -0.95766296 1.2380795 -8.0347346 -330.54613 0 72800 -330.54613 -330.54613 0.020841347 -0.19255601 0.38427584 -0.1291958 -330.54613 0 72900 -330.54613 -330.54613 -0.00019629175 -0.0063273562 0.0015539138 0.0041845671 -330.54613 0 72991 -330.54613 -330.54613 3.4571825e-05 -0.00018589954 -8.4286319e-05 0.00037390134 -330.54613 0 Loop time of 0.388331 on 1 procs for 327 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.546072585 -330.54613325 -330.54613325 Force two-norm initial, final = 0.0879192 5.3059e-07 Force max component initial, final = 0.0822683 4.6294e-07 Final line search alpha, max atom move = 1 4.6294e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35147 | 0.35147 | 0.35147 | 0.0 | 90.51 Neigh | 0.0056183 | 0.0056183 | 0.0056183 | 0.0 | 1.45 Comm | 0.0075767 | 0.0075767 | 0.0075767 | 0.0 | 1.95 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.08 Other | | 0.0233 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 72991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72991 -330.53285 -330.53285 38.37097 -222.69344 224.19285 113.6135 -330.53285 0 73000 -330.53307 -330.53307 9.1339828 7.1229556 7.2412244 13.037769 -330.53307 0 73100 -330.5331 -330.5331 -1.6978778 -0.76793077 -2.2268478 -2.0988547 -330.5331 0 73200 -330.53311 -330.53311 -0.49837776 -0.94663356 -0.071400388 -0.47709933 -330.53311 0 73300 -330.53311 -330.53311 -0.53366675 -0.36569825 -0.49232669 -0.74297531 -330.53311 0 73400 -330.53311 -330.53311 -0.017439401 0.14094715 -0.18427065 -0.0089947002 -330.53311 0 73500 -330.53311 -330.53311 0.015296462 0.027772058 0.1007161 -0.082598773 -330.53311 0 73600 -330.53311 -330.53311 0.001173875 -0.010440355 0.013940578 2.1401997e-05 -330.53311 0 73611 -330.53311 -330.53311 -0.0013962998 0.018565263 -0.015337775 -0.0074163871 -330.53311 0 Loop time of 0.552349 on 1 procs for 620 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 = -330.532851325 -330.533106232 -330.533106232 Force two-norm initial, final = 0.418565 3.22408e-05 Force max component initial, final = 0.277596 2.29959e-05 Final line search alpha, max atom move = 1 2.29959e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4687 | 0.4687 | 0.4687 | 0.0 | 84.86 Neigh | 0.011739 | 0.011739 | 0.011739 | 0.0 | 2.13 Comm | 0.015917 | 0.015917 | 0.015917 | 0.0 | 2.88 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.12 Other | | 0.05518 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 73611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73611 -330.50479 -330.50479 92.814319 -225.77836 238.7945 265.42681 -330.50479 0 73700 -330.50561 -330.50561 -1.7601206 -10.344575 1.3376238 3.7265892 -330.50561 0 73800 -330.50562 -330.50562 -0.71742085 -0.14982757 -0.32215629 -1.6802787 -330.50562 0 73847 -330.50562 -330.50562 0.051285909 0.077576105 0.0021163569 0.074165267 -330.50562 0 Loop time of 0.216018 on 1 procs for 236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504790754 -330.505618299 -330.505618299 Force two-norm initial, final = 0.533476 0.000176395 Force max component initial, final = 0.328663 9.60978e-05 Final line search alpha, max atom move = 1 9.60978e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17038 | 0.17038 | 0.17038 | 0.0 | 78.87 Neigh | 0.018044 | 0.018044 | 0.018044 | 0.0 | 8.35 Comm | 0.0070109 | 0.0070109 | 0.0070109 | 0.0 | 3.25 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.12 Other | | 0.02029 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 73847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73847 -330.46829 -330.46829 122.7396 -214.07099 231.68874 350.60104 -330.46829 0 73900 -330.46952 -330.46952 -9.1206807 -13.359452 -11.695093 -2.3074969 -330.46952 0 74000 -330.46955 -330.46955 0.069191415 -1.4872178 0.19536593 1.4994261 -330.46955 0 74100 -330.46955 -330.46955 -1.1295713 -1.0958717 -1.5572531 -0.73558922 -330.46955 0 74200 -330.46955 -330.46955 -0.17150381 -3.667861 1.5419455 1.6114041 -330.46955 0 74300 -330.46955 -330.46955 0.039459208 0.04124332 0.028120466 0.049013839 -330.46955 0 74400 -330.46955 -330.46955 0.0018886461 0.0025123814 0.0024660298 0.00068752725 -330.46955 0 74500 -330.46955 -330.46955 1.4237364e-05 2.0339979e-05 6.4274314e-05 -4.1902202e-05 -330.46955 0 74600 -330.46955 -330.46955 -5.9145685e-06 1.526679e-06 -1.3399029e-05 -5.8713552e-06 -330.46955 0 74700 -330.46955 -330.46955 -6.9642393e-08 -4.8061213e-08 -1.0491873e-07 -5.5947239e-08 -330.46955 0 74719 -330.46955 -330.46955 7.352176e-09 -1.0284583e-08 6.7453851e-09 2.5595726e-08 -330.46955 0 Loop time of 0.937649 on 1 procs for 872 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 = -330.468293952 -330.469553755 -330.469553755 Force two-norm initial, final = 0.599762 3.56433e-11 Force max component initial, final = 0.43416 3.16919e-11 Final line search alpha, max atom move = 1 3.16919e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81616 | 0.81616 | 0.81616 | 0.0 | 87.04 Neigh | 0.026252 | 0.026252 | 0.026252 | 0.0 | 2.80 Comm | 0.02263 | 0.02263 | 0.02263 | 0.0 | 2.41 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.07149 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 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 : 74719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74719 -330.42929 -330.42929 127.48638 -183.77819 204.058 362.17933 -330.42929 0 74800 -330.43056 -330.43056 -6.0674972 8.8586445 -14.931543 -12.129593 -330.43056 0 74900 -330.43056 -330.43056 -1.2307852 -2.0228521 -0.87689889 -0.79260462 -330.43056 0 75000 -330.43056 -330.43056 -0.38667576 -0.38777821 -0.33361317 -0.43863591 -330.43056 0 75100 -330.43056 -330.43056 0.00064460042 0.071574054 0.023713333 -0.093353586 -330.43056 0 75123 -330.43056 -330.43056 2.1752636e-05 0.00071442053 -0.00050073315 -0.00014842947 -330.43056 0 Loop time of 0.360021 on 1 procs for 404 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 = -330.429287958 -330.430564062 -330.430564062 Force two-norm initial, final = 0.580226 7.6283e-06 Force max component initial, final = 0.448537 1.9821e-06 Final line search alpha, max atom move = 1 1.9821e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29357 | 0.29357 | 0.29357 | 0.0 | 81.54 Neigh | 0.022944 | 0.022944 | 0.022944 | 0.0 | 6.37 Comm | 0.011266 | 0.011266 | 0.011266 | 0.0 | 3.13 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.12 Other | | 0.03173 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 75123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75123 -330.39253 -330.39253 121.227 -127.1489 165.85312 324.97679 -330.39253 0 75200 -330.39353 -330.39353 10.337309 9.6473434 4.5549046 16.809678 -330.39353 0 75300 -330.39354 -330.39354 0.26648442 0.21592278 0.34002449 0.24350598 -330.39354 0 75400 -330.39354 -330.39354 0.37216476 0.45582342 0.28870951 0.37196135 -330.39354 0 75500 -330.39354 -330.39354 0.20546634 0.11511196 0.25327563 0.24801142 -330.39354 0 75600 -330.39354 -330.39354 0.006245789 0.0087918523 0.010812642 -0.000867127 -330.39354 0 75700 -330.39354 -330.39354 -0.00011528403 0.0014347316 -0.0043374256 0.002556842 -330.39354 0 75748 -330.39354 -330.39354 -0.00037866306 -0.008576697 0.003708599 0.0037321088 -330.39354 0 Loop time of 0.645829 on 1 procs for 625 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 = -330.392534891 -330.393544637 -330.393544637 Force two-norm initial, final = 0.495129 1.33286e-05 Force max component initial, final = 0.4025 1.06255e-05 Final line search alpha, max atom move = 1 1.06255e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4961 | 0.4961 | 0.4961 | 0.0 | 76.82 Neigh | 0.063091 | 0.063091 | 0.063091 | 0.0 | 9.77 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 2.50 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.06975 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 75748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75748 -330.362 -330.362 110.14463 -48.894617 122.74791 256.58059 -330.362 0 75800 -330.36262 -330.36262 -4.8365522 -7.9563524 -4.5152831 -2.0380212 -330.36262 0 75900 -330.36264 -330.36264 0.52032376 0.37325566 0.57012941 0.6175862 -330.36264 0 76000 -330.36264 -330.36264 -0.012682346 -0.0010304445 -0.016106467 -0.020910127 -330.36264 0 76100 -330.36264 -330.36264 -0.0014555348 0.06501824 -0.026070802 -0.043314042 -330.36264 0 76200 -330.36264 -330.36264 -2.0779979e-07 -3.6369841e-05 4.4408345e-05 -8.6619035e-06 -330.36264 0 76300 -330.36264 -330.36264 4.3511059e-08 -2.3636141e-07 -2.1248536e-07 5.7937994e-07 -330.36264 0 76364 -330.36264 -330.36264 -3.0858827e-08 -1.4752022e-08 -2.4470748e-08 -5.3353709e-08 -330.36264 0 Loop time of 0.511615 on 1 procs for 616 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 = -330.36200018 -330.362641251 -330.362641251 Force two-norm initial, final = 0.371856 7.53494e-11 Force max component initial, final = 0.317816 6.60843e-11 Final line search alpha, max atom move = 1 6.60843e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43252 | 0.43252 | 0.43252 | 0.0 | 84.54 Neigh | 0.014502 | 0.014502 | 0.014502 | 0.0 | 2.83 Comm | 0.015124 | 0.015124 | 0.015124 | 0.0 | 2.96 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.13 Other | | 0.04871 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 76364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76364 -330.34075 -330.34075 82.991528 11.810527 74.9574 162.20666 -330.34075 0 76400 -330.34102 -330.34102 -13.599304 -6.0376727 -6.5216203 -28.238619 -330.34102 0 76500 -330.34103 -330.34103 0.13076087 0.35681629 -0.082159264 0.11762559 -330.34103 0 76600 -330.34103 -330.34103 0.05511086 -0.014334794 -0.032632223 0.2122996 -330.34103 0 76602 -330.34103 -330.34103 0.011325484 -0.013414845 0.022437097 0.0249542 -330.34103 0 Loop time of 0.322196 on 1 procs for 238 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 = -330.340745666 -330.341029033 -330.341029033 Force two-norm initial, final = 0.232259 5.49549e-05 Force max component initial, final = 0.200936 3.09124e-05 Final line search alpha, max atom move = 1 3.09124e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28622 | 0.28622 | 0.28622 | 0.0 | 88.83 Neigh | 0.0097117 | 0.0097117 | 0.0097117 | 0.0 | 3.01 Comm | 0.0063438 | 0.0063438 | 0.0063438 | 0.0 | 1.97 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.09 Other | | 0.01958 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 76602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76602 -330.3304 -330.3304 26.674634 14.074122 21.670134 44.279644 -330.3304 0 76700 -330.33045 -330.33045 0.048808826 -0.17787507 0.082201023 0.24210052 -330.33045 0 76800 -330.33045 -330.33045 0.15263457 -0.057940975 0.37993237 0.13591231 -330.33045 0 76900 -330.33045 -330.33045 0.0700784 0.074515565 0.055193471 0.080526165 -330.33045 0 77000 -330.33045 -330.33045 -0.013742386 0.15189775 0.0991002 -0.2922251 -330.33045 0 77100 -330.33045 -330.33045 -0.017987509 -0.035595989 -0.011055126 -0.0073114124 -330.33045 0 77200 -330.33045 -330.33045 0.0070708266 0.01155443 -0.0041604176 0.013818467 -330.33045 0 77300 -330.33045 -330.33045 0.00022977903 0.0011040252 -0.00019864011 -0.00021604804 -330.33045 0 77377 -330.33045 -330.33045 4.4612619e-07 2.5494701e-05 -3.2706089e-05 8.549766e-06 -330.33045 0 Loop time of 1.25867 on 1 procs for 775 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.330403361 -330.330448719 -330.330448719 Force two-norm initial, final = 0.069595 6.15515e-08 Force max component initial, final = 0.0548559 4.05191e-08 Final line search alpha, max atom move = 1 4.05191e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 87.03 Neigh | 0.015355 | 0.015355 | 0.015355 | 0.0 | 1.22 Comm | 0.030489 | 0.030489 | 0.030489 | 0.0 | 2.42 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1164 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77377 -330.33137 -330.33137 -46.681697 -22.517569 -33.935879 -83.591642 -330.33137 0 77400 -330.33141 -330.33141 -3.3258664 -9.6505736 -1.7950038 1.4679781 -330.33141 0 77500 -330.33142 -330.33142 -0.7728828 0.55563633 -0.82131111 -2.0529736 -330.33142 0 77600 -330.33142 -330.33142 -0.14694177 -0.24573878 -0.14466268 -0.050423863 -330.33142 0 77700 -330.33142 -330.33142 -0.18551365 -0.19736531 -0.27661721 -0.082558423 -330.33142 0 77800 -330.33142 -330.33142 -0.014716886 -0.020710286 -0.0028763589 -0.020564013 -330.33142 0 77900 -330.33142 -330.33142 -0.0018731994 -0.0024882299 -0.0018865347 -0.0012448337 -330.33142 0 77930 -330.33142 -330.33142 -0.0071938374 -0.0057270392 -0.011188262 -0.0046662107 -330.33142 0 Loop time of 0.983638 on 1 procs for 553 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 = -330.331366229 -330.33141669 -330.33141669 Force two-norm initial, final = 0.117819 1.67408e-05 Force max component initial, final = 0.10356 1.38602e-05 Final line search alpha, max atom move = 1 1.38602e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81849 | 0.81849 | 0.81849 | 0.0 | 83.21 Neigh | 0.02717 | 0.02717 | 0.02717 | 0.0 | 2.76 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 1.50 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.06 Other | | 0.1225 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 77930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77930 -330.34344 -330.34344 -107.82731 -35.515918 -86.230124 -201.73587 -330.34344 0 78000 -330.34375 -330.34375 0.26488408 1.1945519 -1.3307875 0.93088787 -330.34375 0 78100 -330.34375 -330.34375 -0.48689894 -0.88993483 -0.42093565 -0.14982635 -330.34375 0 78200 -330.34375 -330.34375 0.15738401 0.26472393 0.14207133 0.065356765 -330.34375 0 78300 -330.34375 -330.34375 -0.0012868278 -0.0018772549 0.00016861487 -0.0021518434 -330.34375 0 78306 -330.34375 -330.34375 -0.00017694431 -0.00036773723 -0.00016100717 -2.0885326e-06 -330.34375 0 Loop time of 0.332444 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343440967 -330.343751107 -330.343751107 Force two-norm initial, final = 0.282757 9.31158e-06 Force max component initial, final = 0.249916 2.37251e-06 Final line search alpha, max atom move = 1 2.37251e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27373 | 0.27373 | 0.27373 | 0.0 | 82.34 Neigh | 0.016633 | 0.016633 | 0.016633 | 0.0 | 5.00 Comm | 0.010243 | 0.010243 | 0.010243 | 0.0 | 3.08 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.12 Other | | 0.03135 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78306 -330.36555 -330.36555 -140.77365 8.4825261 -132.02673 -298.77676 -330.36555 0 78400 -330.36626 -330.36626 -0.64142475 1.0769608 -2.0105189 -0.99071617 -330.36626 0 78500 -330.36626 -330.36626 -0.0043722365 -0.21603112 -0.089748794 0.2926632 -330.36626 0 78600 -330.36626 -330.36626 -0.23497896 -0.61906971 -1.1428629 1.0569957 -330.36626 0 78700 -330.36626 -330.36626 -0.003667693 0.0016623344 -0.015392077 0.0027266631 -330.36626 0 78800 -330.36626 -330.36626 -0.028715489 -0.036384778 -0.014910669 -0.03485102 -330.36626 0 78900 -330.36626 -330.36626 -8.4922324e-05 0.00028491834 -0.00033962167 -0.00020006364 -330.36626 0 79000 -330.36626 -330.36626 -5.7497993e-05 0.00011925113 -0.00018835077 -0.00010339434 -330.36626 0 79100 -330.36626 -330.36626 5.1786732e-10 -6.7992768e-08 -4.2954123e-08 1.1250049e-07 -330.36626 0 79186 -330.36626 -330.36626 1.6447547e-09 8.4915447e-10 9.0946421e-10 3.1756455e-09 -330.36626 0 Loop time of 0.728489 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 = -330.365549478 -330.366264079 -330.366264079 Force two-norm initial, final = 0.41637 5.67443e-12 Force max component initial, final = 0.370098 3.93386e-12 Final line search alpha, max atom move = 1 3.93386e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61387 | 0.61387 | 0.61387 | 0.0 | 84.27 Neigh | 0.023225 | 0.023225 | 0.023225 | 0.0 | 3.19 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 2.98 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.06865 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 79186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79186 -330.39531 -330.39531 -156.19408 79.700816 -172.6549 -375.62814 -330.39531 0 79200 -330.39624 -330.39624 -31.806025 -22.845608 8.119083 -80.691551 -330.39624 0 79300 -330.39647 -330.39647 -1.7584623 -3.0361248 -3.5751914 1.3359293 -330.39647 0 79400 -330.39648 -330.39648 0.2159929 0.22459627 0.0488313 0.37455112 -330.39648 0 79500 -330.39648 -330.39648 0.094078694 0.12276513 0.089583721 0.069887231 -330.39648 0 79600 -330.39648 -330.39648 0.053802881 0.041141633 0.069718323 0.050548686 -330.39648 0 79673 -330.39648 -330.39648 0.0017708957 0.0046107209 9.6626262e-05 0.00060534003 -330.39648 0 Loop time of 0.55722 on 1 procs for 487 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.395306342 -330.396476714 -330.396476714 Force two-norm initial, final = 0.535633 7.1681e-06 Force max component initial, final = 0.465238 5.70899e-06 Final line search alpha, max atom move = 1 5.70899e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47172 | 0.47172 | 0.47172 | 0.0 | 84.66 Neigh | 0.031463 | 0.031463 | 0.031463 | 0.0 | 5.65 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 2.47 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.09 Other | | 0.0397 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79673 -330.42944 -330.42944 -168.28886 135.51233 -209.77169 -430.60723 -330.42944 0 79700 -330.43088 -330.43088 -0.1051989 -2.1675902 5.3719585 -3.519965 -330.43088 0 79800 -330.43103 -330.43103 -8.8307867 -6.6277548 -10.764739 -9.0998662 -330.43103 0 79900 -330.43103 -330.43103 0.1548053 -1.1053412 0.76177146 0.80798561 -330.43103 0 79975 -330.43103 -330.43103 0.040068873 0.07300099 0.019242008 0.027963621 -330.43103 0 Loop time of 0.385434 on 1 procs for 302 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 = -330.429443827 -330.431033282 -330.431033282 Force two-norm initial, final = 0.631787 0.000100505 Force max component initial, final = 0.533261 9.03685e-05 Final line search alpha, max atom move = 1 9.03685e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31062 | 0.31062 | 0.31062 | 0.0 | 80.59 Neigh | 0.044816 | 0.044816 | 0.044816 | 0.0 | 11.63 Comm | 0.0082307 | 0.0082307 | 0.0082307 | 0.0 | 2.14 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.07 Other | | 0.02143 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79975 -330.46402 -330.46402 -171.44145 169.95064 -240.5378 -443.7372 -330.46402 0 80000 -330.46553 -330.46553 -11.590945 -63.125203 13.371167 14.981202 -330.46553 0 80100 -330.46577 -330.46577 -0.31110094 -0.72869732 -0.69033829 0.48573278 -330.46577 0 80200 -330.46578 -330.46578 -0.89301082 -0.40509355 -0.83171899 -1.4422199 -330.46578 0 80300 -330.46578 -330.46578 -0.10487247 -0.051723811 -0.25261809 -0.010275497 -330.46578 0 80400 -330.46578 -330.46578 0.021794592 0.064881482 -0.0071438324 0.0076461252 -330.46578 0 80500 -330.46578 -330.46578 0.033033948 0.037777532 0.018061921 0.043262389 -330.46578 0 80600 -330.46578 -330.46578 0.00085720479 0.014181272 -0.023714306 0.012104648 -330.46578 0 80601 -330.46578 -330.46578 -0.0082835283 -0.0079886899 -0.0078868458 -0.0089750494 -330.46578 0 Loop time of 0.590074 on 1 procs for 626 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 = -330.464016513 -330.465783161 -330.465783161 Force two-norm initial, final = 0.674293 1.93572e-05 Force max component initial, final = 0.54944 1.11148e-05 Final line search alpha, max atom move = 1 1.11148e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49288 | 0.49288 | 0.49288 | 0.0 | 83.53 Neigh | 0.034496 | 0.034496 | 0.034496 | 0.0 | 5.85 Comm | 0.016061 | 0.016061 | 0.016061 | 0.0 | 2.72 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.04593 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80601 -330.49377 -330.49377 -147.90173 195.75956 -258.12171 -381.34305 -330.49377 0 80700 -330.49518 -330.49518 12.399315 9.9373431 18.954889 8.3057125 -330.49518 0 80800 -330.49519 -330.49519 -0.5227176 -1.4515978 0.33126786 -0.4478229 -330.49519 0 80900 -330.49519 -330.49519 -1.7168 -0.19743465 -2.9959574 -1.957008 -330.49519 0 81000 -330.49519 -330.49519 -0.13762248 -0.085206518 -0.16055953 -0.16710139 -330.49519 0 81100 -330.49519 -330.49519 0.003291069 0.0045852995 0.004236145 0.0010517626 -330.49519 0 81200 -330.49519 -330.49519 -5.8246033e-07 -5.9213198e-07 -1.2900472e-06 1.3479822e-07 -330.49519 0 81300 -330.49519 -330.49519 1.7815907e-08 5.60654e-08 2.8597423e-09 -5.4774221e-09 -330.49519 0 81302 -330.49519 -330.49519 -3.8238921e-08 -8.011912e-08 -5.5059307e-08 2.0461663e-08 -330.49519 0 Loop time of 0.684084 on 1 procs for 701 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 = -330.493766906 -330.495193082 -330.495193082 Force two-norm initial, final = 0.631173 1.25153e-10 Force max component initial, final = 0.472109 9.91389e-11 Final line search alpha, max atom move = 1 9.91389e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54622 | 0.54622 | 0.54622 | 0.0 | 79.85 Neigh | 0.047531 | 0.047531 | 0.047531 | 0.0 | 6.95 Comm | 0.016619 | 0.016619 | 0.016619 | 0.0 | 2.43 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.07298 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 81302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81302 -330.51169 -330.51169 -85.018609 220.08915 -255.55212 -219.59286 -330.51169 0 81400 -330.51229 -330.51229 7.7245921 1.6028824 12.600272 8.970622 -330.51229 0 81500 -330.5123 -330.5123 -0.039606856 1.3215418 0.79075208 -2.2311144 -330.5123 0 81600 -330.5123 -330.5123 0.062448338 0.0014055351 0.066595632 0.11934385 -330.5123 0 81700 -330.5123 -330.5123 -0.014678042 0.045196605 -0.07583864 -0.013392091 -330.5123 0 81800 -330.5123 -330.5123 -1.9258614e-05 -0.00027169556 -0.00024228885 0.00045620857 -330.5123 0 81821 -330.5123 -330.5123 -5.9255344e-06 -4.4999484e-05 3.721935e-05 -9.9964687e-06 -330.5123 0 Loop time of 0.438206 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.511687562 -330.512302277 -330.512302277 Force two-norm initial, final = 0.503524 1.09657e-07 Force max component initial, final = 0.316333 5.56767e-08 Final line search alpha, max atom move = 1 5.56767e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35517 | 0.35517 | 0.35517 | 0.0 | 81.05 Neigh | 0.029106 | 0.029106 | 0.029106 | 0.0 | 6.64 Comm | 0.013737 | 0.013737 | 0.013737 | 0.0 | 3.13 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.11 Other | | 0.03962 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 81821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81821 -330.51034 -330.51034 5.719707 236.57476 -235.59776 16.182125 -330.51034 0 81900 -330.5105 -330.5105 3.0073153 7.9522447 4.0656531 -2.995952 -330.5105 0 82000 -330.5105 -330.5105 0.77804378 1.3740859 1.5555195 -0.59547397 -330.5105 0 82100 -330.5105 -330.5105 0.31860111 0.11359515 0.50291983 0.33928834 -330.5105 0 82200 -330.5105 -330.5105 -0.54342472 -0.66377521 -0.66262632 -0.30387264 -330.5105 0 82300 -330.5105 -330.5105 -0.026848514 -0.094686778 0.0074742792 0.0066669584 -330.5105 0 82400 -330.5105 -330.5105 -0.00018948304 0.00092704272 -0.00064881397 -0.00084667786 -330.5105 0 82494 -330.5105 -330.5105 -0.0002771078 -0.00012762034 -0.00028989635 -0.00041380671 -330.5105 0 Loop time of 0.693305 on 1 procs for 673 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 = -330.510344728 -330.510500944 -330.510500944 Force two-norm initial, final = 0.414422 6.88468e-07 Force max component initial, final = 0.292817 5.12181e-07 Final line search alpha, max atom move = 1 5.12181e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58553 | 0.58553 | 0.58553 | 0.0 | 84.46 Neigh | 0.0080762 | 0.0080762 | 0.0080762 | 0.0 | 1.16 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 2.11 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.08434 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 82494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82494 -330.48353 -330.48353 153.3092 281.20372 -209.2201 387.94397 -330.48353 0 82500 -330.48456 -330.48456 161.89271 84.634027 81.046579 319.99751 -330.48456 0 82600 -330.485 -330.485 -0.87394737 1.9357684 0.63216025 -5.1897708 -330.485 0 82700 -330.48501 -330.48501 1.4695662 1.5073369 -0.10308041 3.004442 -330.48501 0 82800 -330.48501 -330.48501 -0.046086252 0.066112725 0.17861727 -0.38298875 -330.48501 0 82900 -330.48501 -330.48501 0.0058812464 0.0059768593 0.008112693 0.0035541869 -330.48501 0 83000 -330.48501 -330.48501 0.00024551108 -0.0016572056 0.001396296 0.00099744283 -330.48501 0 83100 -330.48501 -330.48501 4.9316732e-07 2.2446133e-06 2.5240022e-06 -3.2891135e-06 -330.48501 0 83131 -330.48501 -330.48501 -3.5641048e-05 -2.3496544e-05 -4.9040252e-05 -3.438635e-05 -330.48501 0 Loop time of 0.987401 on 1 procs for 637 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.483530465 -330.485013269 -330.485013269 Force two-norm initial, final = 0.661661 7.96861e-08 Force max component initial, final = 0.480175 6.07287e-08 Final line search alpha, max atom move = 1 6.07287e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80069 | 0.80069 | 0.80069 | 0.0 | 81.09 Neigh | 0.052704 | 0.052704 | 0.052704 | 0.0 | 5.34 Comm | 0.041602 | 0.041602 | 0.041602 | 0.0 | 4.21 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.09166 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83131 -330.42638 -330.42638 370.50897 348.72519 -171.43846 934.24016 -330.42638 0 83200 -330.43283 -330.43283 -7.9721956 -5.2607893 -9.6685548 -8.9872429 -330.43283 0 83300 -330.43291 -330.43291 0.27348142 2.2006124 0.58613331 -1.9663014 -330.43291 0 83400 -330.43292 -330.43292 0.29775041 -0.59466073 -0.13060353 1.6185155 -330.43292 0 83500 -330.43292 -330.43292 0.29131822 0.86506416 0.63992275 -0.63103224 -330.43292 0 83600 -330.43292 -330.43292 -0.21435547 -0.32611777 0.016777549 -0.33372619 -330.43292 0 83700 -330.43292 -330.43292 -0.10031924 -0.040907232 -0.31623425 0.056183751 -330.43292 0 83800 -330.43292 -330.43292 -0.21876877 -0.37277525 0.17199232 -0.45552337 -330.43292 0 83900 -330.43292 -330.43292 -0.00052530374 -0.006559616 -0.013042869 0.018026574 -330.43292 0 84000 -330.43292 -330.43292 -0.0028786137 -0.0025854365 -0.0030416167 -0.003008788 -330.43292 0 84100 -330.43292 -330.43292 3.0889436e-07 3.1625108e-07 3.4649229e-07 2.6393971e-07 -330.43292 0 84200 -330.43292 -330.43292 -1.5178435e-10 -1.4008341e-09 -5.1331694e-11 9.9681275e-10 -330.43292 0 84216 -330.43292 -330.43292 -1.257662e-09 -1.805682e-09 -1.3974437e-09 -5.6986026e-10 -330.43292 0 Loop time of 1.68013 on 1 procs for 1085 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 = -330.426378666 -330.4329223 -330.4329223 Force two-norm initial, final = 1.29355 3.63223e-12 Force max component initial, final = 1.15649 2.23568e-12 Final line search alpha, max atom move = 1 2.23568e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 82.71 Neigh | 0.10031 | 0.10031 | 0.10031 | 0.0 | 5.97 Comm | 0.037505 | 0.037505 | 0.037505 | 0.0 | 2.23 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.013259 | 0.013259 | 0.013259 | 0.0 | 0.79 Other | | 0.1393 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84216 -330.34646 -330.34646 486.12035 309.56992 -125.31723 1274.1083 -330.34646 0 84300 -330.35763 -330.35763 -13.125001 -42.561185 -8.0693139 11.255496 -330.35763 0 84400 -330.35767 -330.35767 -0.082480428 -0.27889589 1.5646143 -1.5331597 -330.35767 0 84500 -330.35767 -330.35767 0.75429878 1.0366136 0.25498657 0.97129622 -330.35767 0 84600 -330.35767 -330.35767 -0.0021398204 -0.0010517454 0.00019977906 -0.0055674948 -330.35767 0 84700 -330.35767 -330.35767 -0.00039563594 -0.0006653368 -0.00070244109 0.00018087006 -330.35767 0 84800 -330.35767 -330.35767 7.5400724e-07 1.1705918e-06 -2.9004127e-06 3.9918426e-06 -330.35767 0 84900 -330.35767 -330.35767 -1.5828404e-08 -2.0874715e-08 -7.2091809e-09 -1.9401315e-08 -330.35767 0 84939 -330.35767 -330.35767 2.8158833e-09 -6.7671256e-10 8.3192431e-09 8.0511922e-10 -330.35767 0 Loop time of 1.15558 on 1 procs for 723 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 = -330.346455905 -330.357674129 -330.357674129 Force two-norm initial, final = 1.6897 1.11216e-11 Force max component initial, final = 1.57763 1.03072e-11 Final line search alpha, max atom move = 1 1.03072e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86597 | 0.86597 | 0.86597 | 0.0 | 74.94 Neigh | 0.10135 | 0.10135 | 0.10135 | 0.0 | 8.77 Comm | 0.062263 | 0.062263 | 0.062263 | 0.0 | 5.39 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.1252 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84939 -330.25316 -330.25316 526.52213 225.12894 -79.709379 1434.1468 -330.25316 0 85000 -330.26662 -330.26662 -7.3442874 -5.172761 -12.450187 -4.4099139 -330.26662 0 85100 -330.26682 -330.26682 -4.2180648 -5.0657789 -5.855826 -1.7325895 -330.26682 0 85200 -330.26682 -330.26682 0.09663687 -0.47789176 -0.42631089 1.1941133 -330.26682 0 85300 -330.26682 -330.26682 0.0040801603 -0.046786671 -0.17294508 0.23197223 -330.26682 0 85400 -330.26682 -330.26682 0.00019092265 0.00059893058 0.001151986 -0.0011781487 -330.26682 0 85500 -330.26682 -330.26682 9.5533641e-06 -4.5134037e-05 -0.0003913962 0.00046519033 -330.26682 0 85509 -330.26682 -330.26682 0.00035254768 0.0015153053 -0.0010962954 0.00063863307 -330.26682 0 Loop time of 0.513535 on 1 procs for 570 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 = -330.253163515 -330.266823426 -330.266823426 Force two-norm initial, final = 1.86868 2.95221e-06 Force max component initial, final = 1.77639 1.87796e-06 Final line search alpha, max atom move = 1 1.87796e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41612 | 0.41612 | 0.41612 | 0.0 | 81.03 Neigh | 0.038793 | 0.038793 | 0.038793 | 0.0 | 7.55 Comm | 0.015162 | 0.015162 | 0.015162 | 0.0 | 2.95 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.11 Other | | 0.04281 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85509 -330.15391 -330.15391 536.88469 150.06051 -36.3061 1496.8997 -330.15391 0 85600 -330.16819 -330.16819 -13.338586 -32.822362 15.586227 -22.779624 -330.16819 0 85700 -330.16831 -330.16831 -0.26013167 0.92313152 0.64146419 -2.3449907 -330.16831 0 85800 -330.16831 -330.16831 0.1969005 0.15955695 0.024436041 0.40670852 -330.16831 0 85900 -330.16831 -330.16831 -0.095819314 0.046474242 0.032634711 -0.3665669 -330.16831 0 86000 -330.16831 -330.16831 0.0031152672 0.0027981147 -0.015777221 0.022324908 -330.16831 0 86100 -330.16831 -330.16831 -0.072309938 -0.094155812 -0.090230984 -0.032543018 -330.16831 0 86200 -330.16831 -330.16831 0.0014039358 0.0068813006 0.0046080177 -0.007277511 -330.16831 0 86224 -330.16831 -330.16831 -0.0082373454 -0.021503243 0.002020532 -0.0052293248 -330.16831 0 Loop time of 1.1866 on 1 procs for 715 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 = -330.153910094 -330.168311224 -330.168311224 Force two-norm initial, final = 1.93539 3.31502e-05 Force max component initial, final = 1.8548 2.6661e-05 Final line search alpha, max atom move = 1 2.6661e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96213 | 0.96213 | 0.96213 | 0.0 | 81.08 Neigh | 0.058833 | 0.058833 | 0.058833 | 0.0 | 4.96 Comm | 0.035485 | 0.035485 | 0.035485 | 0.0 | 2.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.06 Other | | 0.1293 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86224 -330.05543 -330.05543 533.53579 100.9405 1.9403883 1497.7265 -330.05543 0 86300 -330.06923 -330.06923 -12.046699 -38.975874 -16.080418 18.916195 -330.06923 0 86400 -330.06936 -330.06936 -0.41852967 0.87347744 -1.1244285 -1.004638 -330.06936 0 86500 -330.06936 -330.06936 -0.75740626 -0.96592781 -1.1355864 -0.17070455 -330.06936 0 86600 -330.06936 -330.06936 0.78454426 -0.96160303 0.1760503 3.1391855 -330.06936 0 86700 -330.06936 -330.06936 0.09409174 -0.00049599084 0.11333839 0.16943282 -330.06936 0 86800 -330.06936 -330.06936 0.29997239 0.15618756 0.52913271 0.21459691 -330.06936 0 86900 -330.06936 -330.06936 0.011718934 -0.013191055 0.021091333 0.027256524 -330.06936 0 87000 -330.06936 -330.06936 2.2758647e-05 -0.00013614032 -5.0304045e-05 0.0002547203 -330.06936 0 87100 -330.06936 -330.06936 -1.1606459e-05 2.0743188e-05 -4.6749674e-05 -8.8128929e-06 -330.06936 0 87135 -330.06936 -330.06936 5.0968297e-07 5.0868354e-07 7.4548278e-07 2.748826e-07 -330.06936 0 Loop time of 1.00953 on 1 procs for 911 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 = -330.055432934 -330.069362499 -330.069362499 Force two-norm initial, final = 1.93008 1.31729e-09 Force max component initial, final = 1.85654 9.24461e-10 Final line search alpha, max atom move = 1 9.24461e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84424 | 0.84424 | 0.84424 | 0.0 | 83.63 Neigh | 0.046412 | 0.046412 | 0.046412 | 0.0 | 4.60 Comm | 0.034405 | 0.034405 | 0.034405 | 0.0 | 3.41 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.08 Other | | 0.08348 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 87135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87135 -329.96305 -329.96305 512.06132 65.63386 27.513887 1443.0362 -329.96305 0 87200 -329.97534 -329.97534 -26.477015 -52.90049 -32.788984 6.2584292 -329.97534 0 87300 -329.97555 -329.97555 6.730463 7.01381 2.8290729 10.348506 -329.97555 0 87400 -329.97555 -329.97555 0.2677473 0.3638433 1.0313385 -0.59193993 -329.97555 0 87500 -329.97555 -329.97555 0.82335884 1.4456008 -0.91097388 1.9354496 -329.97555 0 87600 -329.97555 -329.97555 0.053782218 0.17868464 -0.024534955 0.0071969661 -329.97555 0 87700 -329.97555 -329.97555 0.11621837 0.033587443 0.17095974 0.14410792 -329.97555 0 87800 -329.97555 -329.97555 0.020824042 0.063245358 -0.0023086809 0.0015354499 -329.97555 0 87900 -329.97555 -329.97555 -0.00016501827 0.0018389888 -0.0018710974 -0.00046294612 -329.97555 0 88000 -329.97555 -329.97555 -2.8672024e-08 -3.329837e-07 -2.0323602e-07 4.5020365e-07 -329.97555 0 88065 -329.97555 -329.97555 2.9466057e-07 3.1903067e-07 2.3520843e-07 3.2974262e-07 -329.97555 0 Loop time of 1.14728 on 1 procs for 930 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 = -329.963049865 -329.975553697 -329.975553697 Force two-norm initial, final = 1.85654 6.45044e-10 Force max component initial, final = 1.78946 4.08824e-10 Final line search alpha, max atom move = 1 4.08824e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96231 | 0.96231 | 0.96231 | 0.0 | 83.88 Neigh | 0.066223 | 0.066223 | 0.066223 | 0.0 | 5.77 Comm | 0.027784 | 0.027784 | 0.027784 | 0.0 | 2.42 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.08 Other | | 0.08989 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 110 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 : 88065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88065 -329.87965 -329.87965 466.73146 26.672846 36.641841 1336.8797 -329.87965 0 88100 -329.88964 -329.88964 -77.957871 -136.48511 -26.709254 -70.67925 -329.88964 0 88200 -329.89007 -329.89007 1.1178358 0.75233857 -0.64090924 3.2420782 -329.89007 0 88300 -329.89008 -329.89008 0.050240058 0.270716 0.15356866 -0.27356449 -329.89008 0 88400 -329.89008 -329.89008 -0.0040035987 0.025683513 -0.052287747 0.014593438 -329.89008 0 88500 -329.89008 -329.89008 0.00024266881 0.00024234856 0.0002557926 0.00022986527 -329.89008 0 88600 -329.89008 -329.89008 1.1150838e-08 3.6459475e-09 1.008284e-08 1.9723726e-08 -329.89008 0 88675 -329.89008 -329.89008 1.5875369e-09 2.3687194e-09 2.2398123e-09 1.54079e-10 -329.89008 0 Loop time of 0.999938 on 1 procs for 610 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879647278 -329.890082082 -329.890082082 Force two-norm initial, final = 1.71799 9.99113e-12 Force max component initial, final = 1.65848 2.94016e-12 Final line search alpha, max atom move = 1 2.94016e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83329 | 0.83329 | 0.83329 | 0.0 | 83.33 Neigh | 0.075449 | 0.075449 | 0.075449 | 0.0 | 7.55 Comm | 0.044129 | 0.044129 | 0.044129 | 0.0 | 4.41 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.04636 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 100 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 : 88675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88675 -329.80592 -329.80592 404.93829 -15.18035 35.294337 1194.7009 -329.80592 0 88700 -329.8137 -329.8137 -8.1627562 -8.2815227 -10.497775 -5.7089707 -329.8137 0 88800 -329.81408 -329.81408 -0.69982448 -0.28949248 -0.37457239 -1.4354086 -329.81408 0 88900 -329.81408 -329.81408 0.46254467 0.48472161 0.25965461 0.6432578 -329.81408 0 89000 -329.81408 -329.81408 0.050065623 0.26643847 -0.14507604 0.028834436 -329.81408 0 89100 -329.81408 -329.81408 0.0022669707 0.002559888 0.002714614 0.00152641 -329.81408 0 89200 -329.81408 -329.81408 3.9886703e-06 5.1742925e-06 5.7674852e-06 1.0242331e-06 -329.81408 0 89257 -329.81408 -329.81408 7.7998783e-07 -2.4155656e-07 1.3102126e-06 1.2713075e-06 -329.81408 0 Loop time of 0.450617 on 1 procs for 582 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 = -329.805917695 -329.814081506 -329.814081506 Force two-norm initial, final = 1.53459 2.30018e-09 Force max component initial, final = 1.48265 1.62648e-09 Final line search alpha, max atom move = 1 1.62648e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3713 | 0.3713 | 0.3713 | 0.0 | 82.40 Neigh | 0.024769 | 0.024769 | 0.024769 | 0.0 | 5.50 Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 3.07 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.12 Other | | 0.04003 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 89257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89257 -329.74167 -329.74167 340.30333 -46.265898 32.554595 1034.6213 -329.74167 0 89300 -329.74753 -329.74753 -8.4124863 16.845405 -41.165623 -0.91724007 -329.74753 0 89400 -329.74771 -329.74771 -1.3051149 -0.26141459 -2.2912646 -1.3626655 -329.74771 0 89500 -329.74772 -329.74772 -0.53027602 0.41025072 -0.70402145 -1.2970573 -329.74772 0 89600 -329.74772 -329.74772 -0.091083695 -0.096691929 -0.04367898 -0.13288018 -329.74772 0 89700 -329.74772 -329.74772 -5.7776997e-05 0.000321883 -0.00056237419 6.71602e-05 -329.74772 0 89800 -329.74772 -329.74772 -7.8032333e-05 -8.6770907e-05 -6.7991532e-05 -7.933456e-05 -329.74772 0 89900 -329.74772 -329.74772 1.7632774e-07 -3.7297285e-07 -4.7410248e-07 1.3760585e-06 -329.74772 0 90000 -329.74772 -329.74772 4.2875678e-09 -2.1285381e-08 1.5304245e-08 1.8843839e-08 -329.74772 0 90033 -329.74772 -329.74772 -3.580504e-09 9.0650885e-09 -1.5449172e-08 -4.3574284e-09 -329.74772 0 Loop time of 1.12185 on 1 procs for 776 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.741670875 -329.747716303 -329.747716303 Force two-norm initial, final = 1.32985 2.45636e-11 Force max component initial, final = 1.28441 1.91836e-11 Final line search alpha, max atom move = 1 1.91836e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9376 | 0.9376 | 0.9376 | 0.0 | 83.58 Neigh | 0.027132 | 0.027132 | 0.027132 | 0.0 | 2.42 Comm | 0.04406 | 0.04406 | 0.04406 | 0.0 | 3.93 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.07 Other | | 0.1121 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 90033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90033 -329.6868 -329.6868 279.93662 -59.255632 31.630301 867.4352 -329.6868 0 90100 -329.69096 -329.69096 -2.4464811 -2.2630594 -0.10828781 -4.968096 -329.69096 0 90200 -329.69103 -329.69103 -0.34788757 0.23974694 -0.40896387 -0.87444578 -329.69103 0 90300 -329.69103 -329.69103 -0.24439812 -0.19784108 -0.37701096 -0.15834233 -329.69103 0 90400 -329.69103 -329.69103 -0.27660253 -0.32803401 -0.23004816 -0.27172542 -329.69103 0 90500 -329.69103 -329.69103 -0.024673861 -0.050878061 -0.015843023 -0.0073004991 -329.69103 0 90600 -329.69103 -329.69103 -0.056291494 -0.08152348 0.049695332 -0.13704633 -329.69103 0 90700 -329.69103 -329.69103 0.025158941 0.024471515 0.02711024 0.02389507 -329.69103 0 90791 -329.69103 -329.69103 -0.0050425423 0.022591173 -0.039669205 0.0019504055 -329.69103 0 Loop time of 1.20947 on 1 procs for 758 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 = -329.686803134 -329.691031351 -329.691031351 Force two-norm initial, final = 1.11636 5.73785e-05 Force max component initial, final = 1.07716 4.92697e-05 Final line search alpha, max atom move = 1 4.92697e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9413 | 0.9413 | 0.9413 | 0.0 | 77.83 Neigh | 0.064163 | 0.064163 | 0.064163 | 0.0 | 5.31 Comm | 0.046177 | 0.046177 | 0.046177 | 0.0 | 3.82 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.06 Other | | 0.1569 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 85 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 : 90791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90791 -329.64148 -329.64148 224.43113 -54.847653 30.29204 697.84901 -329.64148 0 90800 -329.64345 -329.64345 -183.00239 -398.36645 -12.391033 -138.24968 -329.64345 0 90900 -329.64422 -329.64422 -4.3958248 -2.4993 -5.0906867 -5.5974877 -329.64422 0 91000 -329.64422 -329.64422 -0.57814399 -1.072232 -1.0851767 0.42297672 -329.64422 0 91100 -329.64422 -329.64422 0.61258802 0.54764501 0.1868982 1.1032208 -329.64422 0 91200 -329.64422 -329.64422 -0.068228152 -0.39651685 -0.064175524 0.25600792 -329.64422 0 91300 -329.64422 -329.64422 -0.0011867013 -0.011212999 0.0027964794 0.0048564161 -329.64422 0 91400 -329.64422 -329.64422 -2.0905837e-05 -1.7891927e-05 -1.9185617e-05 -2.5639967e-05 -329.64422 0 91500 -329.64422 -329.64422 -1.9242561e-05 -1.9970681e-05 -1.7973492e-05 -1.9783511e-05 -329.64422 0 91600 -329.64422 -329.64422 8.2113411e-09 -1.4170697e-09 5.7473747e-08 -3.1422654e-08 -329.64422 0 91616 -329.64422 -329.64422 7.302565e-09 5.9848917e-09 8.3265091e-09 7.5962942e-09 -329.64422 0 Loop time of 0.789903 on 1 procs for 825 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 = -329.641478781 -329.644222085 -329.644222085 Force two-norm initial, final = 0.898949 2.06187e-11 Force max component initial, final = 0.866776 1.03437e-11 Final line search alpha, max atom move = 1 1.03437e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62073 | 0.62073 | 0.62073 | 0.0 | 78.58 Neigh | 0.090213 | 0.090213 | 0.090213 | 0.0 | 11.42 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 2.47 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.05853 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 91616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91616 -329.60611 -329.60611 173.97101 -33.487056 26.239409 529.16066 -329.60611 0 91700 -329.60769 -329.60769 0.053350863 -11.980508 26.977208 -14.836647 -329.60769 0 91800 -329.60771 -329.60771 0.031828306 -0.83062035 2.0255168 -1.0994116 -329.60771 0 91900 -329.60771 -329.60771 0.7511557 -0.085570581 1.5072747 0.831763 -329.60771 0 92000 -329.60771 -329.60771 -0.0046132245 -0.01108564 -0.016512912 0.013758878 -329.60771 0 92100 -329.60771 -329.60771 0.00060051933 -0.0024936783 0.002891453 0.0014037832 -329.60771 0 92200 -329.60771 -329.60771 1.825026e-05 -0.00013293441 -6.3311044e-05 0.00025099624 -329.60771 0 92246 -329.60771 -329.60771 1.1642047e-07 5.9713595e-07 5.1560242e-08 -2.9943477e-07 -329.60771 0 Loop time of 0.983044 on 1 procs for 630 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 = -329.606112765 -329.607706437 -329.607706437 Force two-norm initial, final = 0.68122 9.87023e-09 Force max component initial, final = 0.657381 2.52157e-09 Final line search alpha, max atom move = 1 2.52157e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77476 | 0.77476 | 0.77476 | 0.0 | 78.81 Neigh | 0.056791 | 0.056791 | 0.056791 | 0.0 | 5.78 Comm | 0.015346 | 0.015346 | 0.015346 | 0.0 | 1.56 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.06 Other | | 0.1355 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 92246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92246 -329.58144 -329.58144 126.36062 -2.1725137 19.125686 362.12868 -329.58144 0 92300 -329.58219 -329.58219 -1.3312055 -2.5233425 -2.0532545 0.58298055 -329.58219 0 92400 -329.5822 -329.5822 0.69294091 -0.17861597 2.1483223 0.10911636 -329.5822 0 92500 -329.5822 -329.5822 1.2573323 2.0002844 1.3428803 0.42883216 -329.5822 0 92600 -329.5822 -329.5822 -0.50744168 -0.36846419 -0.64146443 -0.51239642 -329.5822 0 92700 -329.5822 -329.5822 0.001627452 0.010266341 -0.0045047251 -0.00087926032 -329.5822 0 92800 -329.5822 -329.5822 7.7822414e-05 8.6013592e-05 6.8952467e-05 7.8501182e-05 -329.5822 0 92900 -329.5822 -329.5822 2.0232947e-06 1.9072672e-06 3.7114502e-06 4.5116667e-07 -329.5822 0 92988 -329.5822 -329.5822 8.1476028e-09 7.41869e-09 6.5952176e-11 1.6958166e-08 -329.5822 0 Loop time of 1.08699 on 1 procs for 742 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 = -329.581438946 -329.58220179 -329.58220179 Force two-norm initial, final = 0.465573 5.61286e-11 Force max component initial, final = 0.449946 2.10704e-11 Final line search alpha, max atom move = 1 2.10704e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89859 | 0.89859 | 0.89859 | 0.0 | 82.67 Neigh | 0.044699 | 0.044699 | 0.044699 | 0.0 | 4.11 Comm | 0.033315 | 0.033315 | 0.033315 | 0.0 | 3.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.07 Other | | 0.1094 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 92988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92988 -329.56834 -329.56834 72.529496 15.495715 10.041987 192.05079 -329.56834 0 93000 -329.56855 -329.56855 -5.2301078 -5.2010959 -10.039909 -0.44931834 -329.56855 0 93100 -329.56857 -329.56857 0.76876594 -0.36469159 -1.0054678 3.6764572 -329.56857 0 93200 -329.56857 -329.56857 0.72279017 1.713535 0.23202162 0.22281385 -329.56857 0 93300 -329.56857 -329.56857 0.24905273 0.24950502 0.057529417 0.44012377 -329.56857 0 93400 -329.56857 -329.56857 -0.085239152 -0.062790405 -0.088457307 -0.10446974 -329.56857 0 93500 -329.56857 -329.56857 -0.036688806 -0.042875454 -0.046223412 -0.020967551 -329.56857 0 93571 -329.56857 -329.56857 -0.00060869049 -0.00070787949 -0.00045597284 -0.00066221914 -329.56857 0 Loop time of 0.609819 on 1 procs for 583 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.568343588 -329.568572062 -329.568572062 Force two-norm initial, final = 0.248051 1.41978e-06 Force max component initial, final = 0.238651 8.79698e-07 Final line search alpha, max atom move = 1 8.79698e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53415 | 0.53415 | 0.53415 | 0.0 | 87.59 Neigh | 0.013381 | 0.013381 | 0.013381 | 0.0 | 2.19 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 2.42 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.04684 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93571 -329.56737 -329.56737 6.4356224 3.0537525 -0.10956563 16.36268 -329.56737 0 93600 -329.56738 -329.56738 -0.035625076 0.08427711 -0.18214164 -0.0090106935 -329.56738 0 93700 -329.56738 -329.56738 0.24237172 -0.74493138 0.91752044 0.55452609 -329.56738 0 93800 -329.56738 -329.56738 0.073740727 0.058298471 0.049289185 0.11363452 -329.56738 0 93900 -329.56738 -329.56738 0.10566563 0.13514798 0.1601695 0.021679412 -329.56738 0 94000 -329.56738 -329.56738 -4.0367123e-07 7.324133e-05 -9.9462377e-05 2.5010034e-05 -329.56738 0 94100 -329.56738 -329.56738 -1.8383634e-07 -1.2025157e-06 -1.7451678e-06 2.3961745e-06 -329.56738 0 94200 -329.56738 -329.56738 1.8592e-08 3.4827767e-08 1.8297549e-08 2.6506845e-09 -329.56738 0 94267 -329.56738 -329.56738 -1.0068518e-09 -1.3409832e-09 1.1540628e-10 -1.7949784e-09 -329.56738 0 Loop time of 0.705036 on 1 procs for 696 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 = -329.567365576 -329.567381389 -329.567381389 Force two-norm initial, final = 0.0265808 6.5141e-12 Force max component initial, final = 0.0203344 2.23068e-12 Final line search alpha, max atom move = 1 2.23068e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59729 | 0.59729 | 0.59729 | 0.0 | 84.72 Neigh | 0.0063465 | 0.0063465 | 0.0063465 | 0.0 | 0.90 Comm | 0.041443 | 0.041443 | 0.041443 | 0.0 | 5.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.05908 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94267 -329.57853 -329.57853 -59.993359 -14.166975 -10.500171 -155.31293 -329.57853 0 94300 -329.57868 -329.57868 5.4093514 17.498861 -3.2545565 1.98375 -329.57868 0 94400 -329.57869 -329.57869 -0.035100953 0.23305944 -0.61598063 0.27761833 -329.57869 0 94500 -329.57869 -329.57869 -0.14282242 -0.25758646 -0.6046774 0.43379662 -329.57869 0 94600 -329.57869 -329.57869 0.068282241 0.10167109 0.088910668 0.014264967 -329.57869 0 94700 -329.57869 -329.57869 8.8909502e-06 2.0939178e-05 4.2217029e-05 -3.6483356e-05 -329.57869 0 94800 -329.57869 -329.57869 3.163239e-05 1.600024e-05 8.1636038e-05 -2.7391087e-06 -329.57869 0 94900 -329.57869 -329.57869 1.169681e-08 -1.299275e-08 -1.2977227e-08 6.1060408e-08 -329.57869 0 94982 -329.57869 -329.57869 -4.9463874e-08 -1.3380415e-08 -8.0098046e-08 -5.4913161e-08 -329.57869 0 Loop time of 0.572111 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 = -329.57853101 -329.578690135 -329.578690135 Force two-norm initial, final = 0.201112 1.22707e-10 Force max component initial, final = 0.193014 9.95354e-11 Final line search alpha, max atom move = 1 9.95354e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48466 | 0.48466 | 0.48466 | 0.0 | 84.71 Neigh | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.45 Comm | 0.017367 | 0.017367 | 0.017367 | 0.0 | 3.04 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.04 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.12 Other | | 0.05512 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 94982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94982 -329.60144 -329.60144 -112.28812 -4.1093716 -20.131954 -312.62303 -329.60144 0 95000 -329.602 -329.602 41.705515 35.122602 98.218903 -8.22496 -329.602 0 95100 -329.60205 -329.60205 2.698105 1.1737854 5.8774777 1.0430518 -329.60205 0 95200 -329.60205 -329.60205 0.50929086 0.97887625 -0.040751187 0.58974752 -329.60205 0 95300 -329.60205 -329.60205 0.39176889 0.55984008 0.59344025 0.022026335 -329.60205 0 95400 -329.60205 -329.60205 -0.065029248 -0.14301307 0.22649121 -0.27856588 -329.60205 0 95500 -329.60205 -329.60205 0.21024717 0.25816027 0.11520909 0.25737216 -329.60205 0 95600 -329.60205 -329.60205 -0.01423524 -0.034236409 -0.050113926 0.041644615 -329.60205 0 95700 -329.60205 -329.60205 0.0019891498 0.01014857 -1.9117987e-05 -0.004162002 -329.60205 0 95800 -329.60205 -329.60205 0.00067547424 0.00037682732 0.00061447324 0.0010351222 -329.60205 0 95900 -329.60205 -329.60205 1.0491326e-06 8.0455239e-06 -3.8590064e-06 -1.0391197e-06 -329.60205 0 96000 -329.60205 -329.60205 -5.8723981e-09 -2.9864128e-09 -1.2251943e-08 -2.3788391e-09 -329.60205 0 96003 -329.60205 -329.60205 3.7654701e-08 4.430511e-08 4.3634376e-08 2.5024617e-08 -329.60205 0 Loop time of 0.984779 on 1 procs for 1021 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601437328 -329.602052349 -329.602052349 Force two-norm initial, final = 0.402381 8.42573e-11 Force max component initial, final = 0.388487 5.50498e-11 Final line search alpha, max atom move = 1 5.50498e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80479 | 0.80479 | 0.80479 | 0.0 | 81.72 Neigh | 0.023131 | 0.023131 | 0.023131 | 0.0 | 2.35 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 2.54 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.03 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.10 Other | | 0.1306 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 96003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96003 -329.63534 -329.63534 -154.01316 24.562486 -27.857266 -458.74471 -329.63534 0 96100 -329.63667 -329.63667 -5.0469129 -7.000106 -8.2688498 0.12821716 -329.63667 0 96200 -329.63668 -329.63668 1.2119435 1.1183159 2.0794753 0.43803939 -329.63668 0 96300 -329.63668 -329.63668 0.1062649 -0.18649326 0.2400669 0.26522106 -329.63668 0 96400 -329.63668 -329.63668 -0.010500397 -0.071752845 0.042753184 -0.0025015288 -329.63668 0 96500 -329.63668 -329.63668 0.00038764935 0.0019374909 0.0026713639 -0.0034459068 -329.63668 0 96600 -329.63668 -329.63668 -2.2898195e-05 -6.498081e-06 -2.6819444e-06 -5.9514561e-05 -329.63668 0 96604 -329.63668 -329.63668 2.4669261e-05 3.3720475e-05 1.5792636e-05 2.4494671e-05 -329.63668 0 Loop time of 1.15027 on 1 procs for 601 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 = -329.635341745 -329.636678718 -329.636678718 Force two-norm initial, final = 0.590836 5.59624e-08 Force max component initial, final = 0.570006 4.18902e-08 Final line search alpha, max atom move = 1 4.18902e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86725 | 0.86725 | 0.86725 | 0.0 | 75.40 Neigh | 0.12378 | 0.12378 | 0.12378 | 0.0 | 10.76 Comm | 0.066499 | 0.066499 | 0.066499 | 0.0 | 5.78 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.06 Other | | 0.09191 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 96604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96604 -329.67959 -329.67959 -196.31951 46.09414 -32.422661 -602.63001 -329.67959 0 96700 -329.68192 -329.68192 -7.6666554 16.552608 -21.522351 -18.030223 -329.68192 0 96800 -329.68193 -329.68193 1.3462251 -1.5472815 3.190653 2.3953037 -329.68193 0 96900 -329.68193 -329.68193 0.21244206 0.34591974 -0.057143008 0.34854946 -329.68193 0 97000 -329.68193 -329.68193 0.10561681 -0.17864312 0.15112616 0.34436739 -329.68193 0 97100 -329.68193 -329.68193 0.031795982 0.055422696 -0.014023353 0.053988604 -329.68193 0 97200 -329.68193 -329.68193 0.01954171 0.014028677 0.030765681 0.013830772 -329.68193 0 97235 -329.68193 -329.68193 -0.00039030254 -0.00030458463 -0.00054164816 -0.00032467485 -329.68193 0 Loop time of 0.75532 on 1 procs for 631 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.679590434 -329.681934587 -329.681934587 Force two-norm initial, final = 0.776634 1.48861e-06 Force max component initial, final = 0.748678 6.72817e-07 Final line search alpha, max atom move = 1 6.72817e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60774 | 0.60774 | 0.60774 | 0.0 | 80.46 Neigh | 0.068813 | 0.068813 | 0.068813 | 0.0 | 9.11 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 3.84 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.09 Other | | 0.04897 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 97235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97235 -329.73397 -329.73397 -243.59744 50.361508 -33.422959 -747.73086 -329.73397 0 97300 -329.73759 -329.73759 -9.5804769 -14.38393 3.4172284 -17.774729 -329.73759 0 97400 -329.73764 -329.73764 -0.075537993 0.50810405 -0.10424078 -0.63047724 -329.73764 0 97500 -329.73764 -329.73764 0.24998098 0.87615778 -0.42258113 0.29636629 -329.73764 0 97600 -329.73764 -329.73764 -0.076595864 -0.066198713 -0.11652639 -0.047062493 -329.73764 0 97700 -329.73764 -329.73764 -0.037443352 0.025973725 -0.093026273 -0.045277508 -329.73764 0 97800 -329.73764 -329.73764 -0.11175081 -0.17246146 -0.058743209 -0.10404776 -329.73764 0 97900 -329.73764 -329.73764 -0.11968277 -0.13920433 -0.092244884 -0.1275991 -329.73764 0 98000 -329.73764 -329.73764 0.039232841 0.033966462 0.043514146 0.040217914 -329.73764 0 98100 -329.73764 -329.73764 0.00024170535 -0.0011436314 0.00063669512 0.0012320523 -329.73764 0 98152 -329.73764 -329.73764 -4.2869992e-05 -0.00011067951 -6.020906e-05 4.2278597e-05 -329.73764 0 Loop time of 0.868757 on 1 procs for 917 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 = -329.733969784 -329.73764199 -329.73764199 Force two-norm initial, final = 0.962164 1.66687e-07 Force max component initial, final = 0.928769 1.37427e-07 Final line search alpha, max atom move = 1 1.37427e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73019 | 0.73019 | 0.73019 | 0.0 | 84.05 Neigh | 0.031648 | 0.031648 | 0.031648 | 0.0 | 3.64 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 2.48 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.0843 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 98152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98152 -329.79872 -329.79872 -295.02366 38.625194 -32.558434 -891.13775 -329.79872 0 98200 -329.80392 -329.80392 42.719092 17.099122 32.193433 78.864722 -329.80392 0 98300 -329.80403 -329.80403 -3.5643421 -1.7416473 -6.9108879 -2.0404909 -329.80403 0 98400 -329.80404 -329.80404 -0.078203087 -1.1992804 1.183985 -0.21931383 -329.80404 0 98500 -329.80404 -329.80404 0.86075939 -0.10054216 2.429632 0.25318829 -329.80404 0 98600 -329.80404 -329.80404 -0.10499824 -0.41562216 0.1312268 -0.03059937 -329.80404 0 98700 -329.80404 -329.80404 -0.1224618 -0.36976611 -0.23138109 0.2337618 -329.80404 0 98800 -329.80404 -329.80404 -0.069205254 -0.10512966 -0.066718949 -0.03576715 -329.80404 0 98900 -329.80404 -329.80404 -0.066864144 -0.057091295 -0.061610249 -0.081890887 -329.80404 0 99000 -329.80404 -329.80404 0.0023895877 0.011320905 0.023595881 -0.027748023 -329.80404 0 99028 -329.80404 -329.80404 0.00029205907 -0.0018622595 0.0037084964 -0.00097005968 -329.80404 0 Loop time of 1.33289 on 1 procs for 876 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 = -329.798716988 -329.804039959 -329.804039959 Force two-norm initial, final = 1.14444 7.50766e-06 Force max component initial, final = 1.10664 4.60412e-06 Final line search alpha, max atom move = 1 4.60412e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 84.16 Neigh | 0.057251 | 0.057251 | 0.057251 | 0.0 | 4.30 Comm | 0.02057 | 0.02057 | 0.02057 | 0.0 | 1.54 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.06 Other | | 0.1323 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 99028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99028 -329.87434 -329.87434 -347.58557 12.796568 -32.439711 -1023.1136 -329.87434 0 99100 -329.88139 -329.88139 8.1298338 -7.1432307 38.781396 -7.2486642 -329.88139 0 99200 -329.88154 -329.88154 -0.89805415 1.9398806 -1.9550873 -2.6789557 -329.88154 0 99300 -329.88155 -329.88155 1.1133551 0.8327738 1.9716712 0.53562018 -329.88155 0 99400 -329.88155 -329.88155 0.015991476 0.020773297 0.090895332 -0.0636942 -329.88155 0 99500 -329.88155 -329.88155 -0.10084053 -0.11401728 -0.14766637 -0.040837935 -329.88155 0 99600 -329.88155 -329.88155 0.02028836 0.013862401 0.0059581135 0.041044565 -329.88155 0 99700 -329.88155 -329.88155 0.00069736845 0.023690185 0.0060948388 -0.027692918 -329.88155 0 99800 -329.88155 -329.88155 9.6776795e-05 5.4795976e-05 -1.3571887e-05 0.0002491063 -329.88155 0 99885 -329.88155 -329.88155 -1.5433142e-08 -1.8466588e-08 -1.7128487e-08 -1.0704351e-08 -329.88155 0 Loop time of 1.26455 on 1 procs for 857 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 = -329.8743356 -329.88154592 -329.88154592 Force two-norm initial, final = 1.31268 3.65513e-11 Force max component initial, final = 1.27017 2.29145e-11 Final line search alpha, max atom move = 1 2.29145e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98422 | 0.98422 | 0.98422 | 0.0 | 77.83 Neigh | 0.080326 | 0.080326 | 0.080326 | 0.0 | 6.35 Comm | 0.056384 | 0.056384 | 0.056384 | 0.0 | 4.46 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.09 Other | | 0.1423 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 104 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 : 99885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99885 -329.96107 -329.96107 -393.55401 -20.945143 -32.546174 -1127.1707 -329.96107 0 99900 -329.96918 -329.96918 -6.9501247 -50.997892 -15.423415 45.570933 -329.96918 0 100000 -329.97015 -329.97015 -4.1606748 -6.0259429 -2.250302 -4.2057794 -329.97015 0 100100 -329.97017 -329.97017 0.8404899 1.2525125 0.39641689 0.87254028 -329.97017 0 100200 -329.97017 -329.97017 1.0191304 0.21297822 1.1034602 1.7409528 -329.97017 0 100300 -329.97017 -329.97017 0.32809936 0.34884848 0.24979163 0.38565797 -329.97017 0 100400 -329.97017 -329.97017 0.02176975 0.037649588 0.042256678 -0.014597017 -329.97017 0 100500 -329.97017 -329.97017 0.00063259791 0.0042378281 -0.0029490722 0.00060903776 -329.97017 0 100600 -329.97017 -329.97017 -3.1183207e-05 0.0051894926 -0.005293159 1.0116764e-05 -329.97017 0 100700 -329.97017 -329.97017 1.4368549e-08 4.9923835e-07 -1.076241e-06 6.2010832e-07 -329.97017 0 100790 -329.97017 -329.97017 3.3265513e-09 6.2826455e-09 2.9820792e-09 7.1492927e-10 -329.97017 0 Loop time of 0.818348 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 = -329.961073326 -329.970168255 -329.970168255 Force two-norm initial, final = 1.4473 1.22352e-11 Force max component initial, final = 1.39888 7.79292e-12 Final line search alpha, max atom move = 1 7.79292e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66292 | 0.66292 | 0.66292 | 0.0 | 81.01 Neigh | 0.04854 | 0.04854 | 0.04854 | 0.0 | 5.93 Comm | 0.025915 | 0.025915 | 0.025915 | 0.0 | 3.17 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.12 Other | | 0.07983 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 114 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 : 100790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100790 -330.05787 -330.05787 -421.78583 -50.716287 -26.282323 -1188.3589 -330.05787 0 100800 -330.06665 -330.06665 104.39888 301.30529 -345.35196 357.24332 -330.06665 0 100900 -330.06849 -330.06849 -19.659138 -20.132634 -1.1514868 -37.693295 -330.06849 0 101000 -330.0685 -330.0685 3.5790024 3.4266958 5.0540563 2.256255 -330.0685 0 101100 -330.0685 -330.0685 0.12210103 0.12906535 0.10437138 0.13286635 -330.0685 0 101200 -330.0685 -330.0685 -0.36715782 -0.36834472 -0.52322558 -0.20990316 -330.0685 0 101300 -330.0685 -330.0685 0.0096182213 -0.023463795 0.072331904 -0.020013444 -330.0685 0 101400 -330.0685 -330.0685 0.0022625976 0.0015554713 0.0033121964 0.0019201252 -330.0685 0 101420 -330.0685 -330.0685 0.0004464492 0.0015625988 7.351554e-05 -0.0002967667 -330.0685 0 Loop time of 0.719855 on 1 procs for 630 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 = -330.057870643 -330.068504484 -330.068504484 Force two-norm initial, final = 1.52887 1.99563e-06 Force max component initial, final = 1.47428 1.93746e-06 Final line search alpha, max atom move = 1 1.93746e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57339 | 0.57339 | 0.57339 | 0.0 | 79.65 Neigh | 0.037623 | 0.037623 | 0.037623 | 0.0 | 5.23 Comm | 0.018143 | 0.018143 | 0.018143 | 0.0 | 2.52 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.08989 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 101420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101420 -330.16135 -330.16135 -426.30124 -71.678928 -6.4657561 -1200.759 -330.16135 0 101500 -330.17274 -330.17274 0.12196456 -8.7786761 -6.9060314 16.050601 -330.17274 0 101600 -330.17288 -330.17288 0.38856413 0.26586714 -0.13893785 1.0387631 -330.17288 0 101700 -330.17288 -330.17288 0.47462641 0.69234435 0.61870082 0.11283404 -330.17288 0 101800 -330.17288 -330.17288 0.036567097 0.10112015 -0.071916883 0.080498025 -330.17288 0 101900 -330.17288 -330.17288 0.054689545 0.092244281 0.055864864 0.01595949 -330.17288 0 102000 -330.17288 -330.17288 0.00043099839 0.00087558126 0.0004773382 -5.9924309e-05 -330.17288 0 102100 -330.17288 -330.17288 2.6095076e-06 1.1288802e-05 3.4876489e-06 -6.9479285e-06 -330.17288 0 102200 -330.17288 -330.17288 -2.8528751e-08 -8.9587115e-08 -7.879983e-08 8.2800691e-08 -330.17288 0 102219 -330.17288 -330.17288 9.7755037e-08 5.466283e-08 6.5387559e-08 1.7321472e-07 -330.17288 0 Loop time of 0.687778 on 1 procs for 799 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 = -330.16134694 -330.172878892 -330.172878892 Force two-norm initial, final = 1.54836 2.39718e-10 Force max component initial, final = 1.48909 2.14858e-10 Final line search alpha, max atom move = 1 2.14858e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55552 | 0.55552 | 0.55552 | 0.0 | 80.77 Neigh | 0.044491 | 0.044491 | 0.044491 | 0.0 | 6.47 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 3.29 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.11 Other | | 0.06422 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 102219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102219 -330.26569 -330.26569 -409.35284 -93.641214 26.625247 -1161.0426 -330.26569 0 102300 -330.27716 -330.27716 21.623246 50.488067 -8.9864818 23.368153 -330.27716 0 102400 -330.27725 -330.27725 -0.4466252 -0.4050332 -0.41854193 -0.51630046 -330.27725 0 102500 -330.27725 -330.27725 0.18034605 0.24155936 0.14530768 0.15417112 -330.27725 0 102600 -330.27725 -330.27725 0.0035578322 -0.027260534 0.047138396 -0.0092043662 -330.27725 0 102700 -330.27725 -330.27725 9.8679321e-05 0.00010010889 0.0001510427 4.4886375e-05 -330.27725 0 102800 -330.27725 -330.27725 1.4676966e-05 1.8024344e-05 9.8470785e-06 1.6159474e-05 -330.27725 0 102900 -330.27725 -330.27725 -1.5542847e-08 -5.4626037e-09 -2.3090438e-08 -1.8075498e-08 -330.27725 0 102902 -330.27725 -330.27725 -1.4011842e-07 -1.192842e-07 -2.0765171e-07 -9.3419332e-08 -330.27725 0 Loop time of 0.704378 on 1 procs for 683 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 = -330.265691701 -330.277252057 -330.277252057 Force two-norm initial, final = 1.50192 3.18793e-10 Force max component initial, final = 1.43931 2.57316e-10 Final line search alpha, max atom move = 1 2.57316e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56451 | 0.56451 | 0.56451 | 0.0 | 80.14 Neigh | 0.051202 | 0.051202 | 0.051202 | 0.0 | 7.27 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 2.72 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.06868 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 91 Dangerous builds = 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 : 102902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102902 -330.36337 -330.36337 -373.27053 -127.76716 66.240788 -1058.2852 -330.36337 0 103000 -330.37382 -330.37382 4.6448588 2.5753692 2.9897447 8.3694624 -330.37382 0 103100 -330.37383 -330.37383 0.6722823 0.66024815 1.3441164 0.01248235 -330.37383 0 103200 -330.37383 -330.37383 -0.71485231 -0.55212906 -1.047331 -0.54509682 -330.37383 0 103300 -330.37383 -330.37383 -0.040668908 -0.062003722 0.35213478 -0.41213778 -330.37383 0 103400 -330.37383 -330.37383 -0.18262854 -0.20819326 -0.20638165 -0.13331071 -330.37383 0 103500 -330.37383 -330.37383 -0.077524257 0.030920111 0.078874155 -0.34236704 -330.37383 0 103600 -330.37383 -330.37383 0.00091372522 0.042529195 0.038770797 -0.078558816 -330.37383 0 103625 -330.37383 -330.37383 0.018346838 0.013543228 0.0061871918 0.035310094 -330.37383 0 Loop time of 0.708117 on 1 procs for 723 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 = -330.363367449 -330.373833097 -330.373833097 Force two-norm initial, final = 1.37821 7.67959e-05 Force max component initial, final = 1.31148 4.37715e-05 Final line search alpha, max atom move = 1 4.37715e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56411 | 0.56411 | 0.56411 | 0.0 | 79.66 Neigh | 0.058397 | 0.058397 | 0.058397 | 0.0 | 8.25 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 2.99 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.11 Other | | 0.06354 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 101 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 : 103625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103625 -330.44607 -330.44607 -310.01018 -167.54157 107.21737 -869.70634 -330.44607 0 103700 -330.4539 -330.4539 0.77789179 5.616389 9.6501516 -12.932865 -330.4539 0 103800 -330.45403 -330.45403 -15.96801 3.1108436 -31.191796 -19.823077 -330.45403 0 103900 -330.45404 -330.45404 -0.087697328 -0.05131246 0.15229386 -0.36407338 -330.45404 0 104000 -330.45404 -330.45404 -0.051236802 0.26304973 -0.16822498 -0.24853516 -330.45404 0 104100 -330.45404 -330.45404 0.00042101183 -0.0036245021 -0.0018876379 0.0067751755 -330.45404 0 104200 -330.45404 -330.45404 2.7670721e-06 1.153529e-05 -4.7427288e-07 -2.759801e-06 -330.45404 0 104300 -330.45404 -330.45404 -1.1180419e-05 -1.7059515e-05 -1.1451681e-05 -5.0300607e-06 -330.45404 0 104321 -330.45404 -330.45404 -1.2697494e-07 3.6587487e-07 2.1770787e-07 -9.6450757e-07 -330.45404 0 Loop time of 0.897187 on 1 procs for 696 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 = -330.446073302 -330.45404473 -330.45404473 Force two-norm initial, final = 1.15162 1.5295e-09 Force max component initial, final = 1.07746 1.19526e-09 Final line search alpha, max atom move = 1 1.19526e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71956 | 0.71956 | 0.71956 | 0.0 | 80.20 Neigh | 0.073962 | 0.073962 | 0.073962 | 0.0 | 8.24 Comm | 0.020026 | 0.020026 | 0.020026 | 0.0 | 2.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.08 Other | | 0.0828 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 135 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 : 104321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104321 -330.50615 -330.50615 -204.33239 -187.11304 147.8301 -573.71424 -330.50615 0 104400 -330.51023 -330.51023 -45.651943 -18.228693 -51.646859 -67.080278 -330.51023 0 104500 -330.51029 -330.51029 -2.0468215 -4.2928409 -3.7695816 1.921958 -330.51029 0 104600 -330.51029 -330.51029 -0.8458977 -0.064282954 -1.9481618 -0.5252484 -330.51029 0 104700 -330.51029 -330.51029 0.088122056 0.58948343 0.062585861 -0.38770312 -330.51029 0 104800 -330.51029 -330.51029 0.078709801 0.11050738 0.064485803 0.061136217 -330.51029 0 104900 -330.51029 -330.51029 -0.0048993943 -0.0020016533 -0.0029935297 -0.0097029999 -330.51029 0 104927 -330.51029 -330.51029 0.00018750141 7.2456162e-05 0.00019567684 0.00029437123 -330.51029 0 Loop time of 0.795409 on 1 procs for 606 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 = -330.506153099 -330.510289455 -330.510289455 Force two-norm initial, final = 0.800539 8.08217e-07 Force max component initial, final = 0.710576 3.6468e-07 Final line search alpha, max atom move = 1 3.6468e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66667 | 0.66667 | 0.66667 | 0.0 | 83.81 Neigh | 0.03466 | 0.03466 | 0.03466 | 0.0 | 4.36 Comm | 0.02892 | 0.02892 | 0.02892 | 0.0 | 3.64 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.08 Other | | 0.06441 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 104927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104927 -330.53905 -330.53905 -79.632542 -182.75029 184.1045 -240.25183 -330.53905 0 105000 -330.53994 -330.53994 6.8638327 8.5836766 5.1716204 6.836201 -330.53994 0 105100 -330.53996 -330.53996 -0.54895989 -1.1307675 -0.23417949 -0.28193273 -330.53996 0 105200 -330.53996 -330.53996 -0.51694311 -0.81079045 -0.10320176 -0.63683713 -330.53996 0 105300 -330.53996 -330.53996 -0.20413994 -0.06247493 -0.22948116 -0.32046374 -330.53996 0 105400 -330.53996 -330.53996 0.55476865 1.2387997 0.10413069 0.32137562 -330.53996 0 105500 -330.53996 -330.53996 0.08628339 0.1326023 0.062326834 0.063921034 -330.53996 0 105600 -330.53996 -330.53996 0.1838865 0.0091369053 0.40917043 0.13335216 -330.53996 0 105700 -330.53996 -330.53996 0.0020557673 0.0051704231 -0.023106193 0.024103072 -330.53996 0 105800 -330.53996 -330.53996 4.3392672e-05 -0.00032466578 -0.00092846988 0.0013833137 -330.53996 0 105900 -330.53996 -330.53996 -3.0636845e-07 -2.9697803e-06 -1.1985148e-06 3.2491898e-06 -330.53996 0 106000 -330.53996 -330.53996 1.6502867e-07 1.6030886e-07 1.7713302e-07 1.5764413e-07 -330.53996 0 106100 -330.53996 -330.53996 -3.3988945e-09 -3.5980735e-08 7.3037001e-09 1.8480351e-08 -330.53996 0 106200 -330.53996 -330.53996 3.4836507e-08 3.3892778e-08 3.3570164e-08 3.704658e-08 -330.53996 0 106217 -330.53996 -330.53996 -1.1681062e-08 -8.013748e-09 -1.9551436e-09 -2.5074295e-08 -330.53996 0 Loop time of 1.44616 on 1 procs for 1290 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 = -330.539051135 -330.539959193 -330.539959193 Force two-norm initial, final = 0.448944 4.18932e-11 Force max component initial, final = 0.297507 3.10535e-11 Final line search alpha, max atom move = 1 3.10535e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 81.67 Neigh | 0.026768 | 0.026768 | 0.026768 | 0.0 | 1.85 Comm | 0.056769 | 0.056769 | 0.056769 | 0.0 | 3.93 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.017342 | 0.017342 | 0.017342 | 0.0 | 1.20 Other | | 0.1639 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106217 -330.54592 -330.54592 -9.429269 -201.75565 207.5381 -34.070262 -330.54592 0 106300 -330.54603 -330.54603 -0.58069812 0.11797998 0.69096317 -2.5510375 -330.54603 0 106400 -330.54603 -330.54603 -0.36947438 -1.5139792 0.32780033 0.077755765 -330.54603 0 106500 -330.54603 -330.54603 -0.27498021 -0.76323279 0.30451345 -0.36622129 -330.54603 0 106600 -330.54603 -330.54603 -0.0065164157 -0.0077011329 0.0078375616 -0.019685676 -330.54603 0 106700 -330.54603 -330.54603 0.0013260092 -0.017871724 0.0011427012 0.02070705 -330.54603 0 106750 -330.54603 -330.54603 -0.00054832864 5.8483874e-05 -0.00052173794 -0.0011817319 -330.54603 0 Loop time of 0.654335 on 1 procs for 533 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 = -330.545922378 -330.546030063 -330.546030063 Force two-norm initial, final = 0.361491 1.82397e-06 Force max component initial, final = 0.256977 1.46327e-06 Final line search alpha, max atom move = 1 1.46327e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5623 | 0.5623 | 0.5623 | 0.0 | 85.93 Neigh | 0.003942 | 0.003942 | 0.003942 | 0.0 | 0.60 Comm | 0.027477 | 0.027477 | 0.027477 | 0.0 | 4.20 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.09 Other | | 0.05994 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 106750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106750 -330.52886 -330.52886 44.509659 9.4636626 -11.650741 135.71606 -330.52886 0 106800 -330.52908 -330.52908 -4.4156404 -3.273165 0.080690862 -10.054447 -330.52908 0 106900 -330.52909 -330.52909 -1.4303475 -2.0240872 1.1098116 -3.3767668 -330.52909 0 107000 -330.52909 -330.52909 -0.97441683 -1.9462453 0.1639336 -1.1409388 -330.52909 0 107100 -330.52909 -330.52909 -0.86605194 -1.7789257 -0.19071203 -0.6285181 -330.52909 0 107200 -330.52909 -330.52909 -0.1621767 -0.66986653 -0.13882843 0.32216487 -330.52909 0 107300 -330.52909 -330.52909 -0.054012305 -0.1226575 0.0035895429 -0.042968959 -330.52909 0 107400 -330.52909 -330.52909 -0.02651471 -0.049064418 -0.014090282 -0.016389431 -330.52909 0 107500 -330.52909 -330.52909 -0.0023152779 -0.0036736546 -0.00042892073 -0.0028432583 -330.52909 0 107600 -330.52909 -330.52909 3.5757171e-06 -2.8712498e-06 -7.8060957e-06 2.1404497e-05 -330.52909 0 107700 -330.52909 -330.52909 1.2078135e-06 1.4805879e-06 1.1959128e-06 9.4693992e-07 -330.52909 0 107732 -330.52909 -330.52909 6.3797814e-09 4.4409206e-08 -8.1289577e-08 5.6019715e-08 -330.52909 0 Loop time of 0.760272 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 = -330.528861998 -330.529090913 -330.529090913 Force two-norm initial, final = 0.177764 1.34834e-10 Force max component initial, final = 0.168044 1.00662e-10 Final line search alpha, max atom move = 1 1.00662e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64851 | 0.64851 | 0.64851 | 0.0 | 85.30 Neigh | 0.015565 | 0.015565 | 0.015565 | 0.0 | 2.05 Comm | 0.022682 | 0.022682 | 0.022682 | 0.0 | 2.98 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.12 Other | | 0.07242 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107732 -330.51126 -330.51126 85.327087 -209.53016 239.33605 226.17537 -330.51126 0 107800 -330.51187 -330.51187 -6.127042 3.3169841 -19.199793 -2.4983175 -330.51187 0 107900 -330.51187 -330.51187 -1.3691801 -2.574493 -0.40215915 -1.1308883 -330.51187 0 108000 -330.51188 -330.51188 -1.0166101 -0.33541449 -2.1859209 -0.52849489 -330.51188 0 108100 -330.51188 -330.51188 -0.2346798 -0.24315376 -0.18688933 -0.27399631 -330.51188 0 108200 -330.51188 -330.51188 0.0034345668 -0.0016224391 0.036527093 -0.024600953 -330.51188 0 108300 -330.51188 -330.51188 5.259525e-05 1.0229935e-05 -1.5979769e-05 0.00016353559 -330.51188 0 108373 -330.51188 -330.51188 -3.6485967e-05 -6.9907767e-05 -4.4858442e-05 5.3083088e-06 -330.51188 0 Loop time of 0.669424 on 1 procs for 641 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 = -330.511259505 -330.511875738 -330.511875738 Force two-norm initial, final = 0.491448 1.35135e-07 Force max component initial, final = 0.296358 8.65979e-08 Final line search alpha, max atom move = 1 8.65979e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58184 | 0.58184 | 0.58184 | 0.0 | 86.92 Neigh | 0.017045 | 0.017045 | 0.017045 | 0.0 | 2.55 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 2.46 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.05328 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 108373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108373 -330.47934 -330.47934 138.51338 -212.55453 251.09474 376.99995 -330.47934 0 108400 -330.48065 -330.48065 -0.1915892 3.9947387 47.970592 -52.540098 -330.48065 0 108500 -330.48073 -330.48073 1.9078766 1.7109624 2.4317171 1.5809503 -330.48073 0 108600 -330.48073 -330.48073 -0.6668765 -0.69864545 -1.012301 -0.28968305 -330.48073 0 108700 -330.48073 -330.48073 0.37671668 0.74887986 -0.023727222 0.40499739 -330.48073 0 108800 -330.48073 -330.48073 0.00062553599 -0.00083974407 0.0031348281 -0.0004184761 -330.48073 0 108897 -330.48073 -330.48073 -0.00025674968 -9.1672815e-05 -0.00030015717 -0.00037841906 -330.48073 0 Loop time of 0.462281 on 1 procs for 524 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 = -330.47933913 -330.48072727 -330.48072727 Force two-norm initial, final = 0.636269 7.52426e-07 Force max component initial, final = 0.466851 4.68549e-07 Final line search alpha, max atom move = 1 4.68549e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37502 | 0.37502 | 0.37502 | 0.0 | 81.12 Neigh | 0.021662 | 0.021662 | 0.021662 | 0.0 | 4.69 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 2.95 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.05139 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 57 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 : 108897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108897 -330.44024 -330.44024 154.76864 -202.0749 234.89353 431.48729 -330.44024 0 108900 -330.44049 -330.44049 149.74153 110.41801 84.922268 253.8843 -330.44049 0 109000 -330.44193 -330.44193 -14.331351 2.9354248 -23.083349 -22.84613 -330.44193 0 109100 -330.44193 -330.44193 -0.83665098 -1.8801172 0.50086099 -1.1306967 -330.44193 0 109200 -330.44193 -330.44193 -0.40122102 0.23461585 -1.0066391 -0.43163985 -330.44193 0 109300 -330.44193 -330.44193 -0.058884193 -0.0079385207 -0.087815984 -0.080898074 -330.44193 0 109400 -330.44193 -330.44193 0.00079349455 0.0012587514 0.00014009357 0.00098163864 -330.44193 0 109500 -330.44193 -330.44193 -1.8241486e-05 -3.8294084e-05 1.4012574e-05 -3.0442947e-05 -330.44193 0 109512 -330.44193 -330.44193 -1.1667135e-05 -0.00011582312 4.5868726e-05 3.4952989e-05 -330.44193 0 Loop time of 0.643593 on 1 procs for 615 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 = -330.440239974 -330.441934611 -330.441934611 Force two-norm initial, final = 0.678189 1.6242e-07 Force max component initial, final = 0.534375 1.435e-07 Final line search alpha, max atom move = 1 1.435e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52275 | 0.52275 | 0.52275 | 0.0 | 81.22 Neigh | 0.02647 | 0.02647 | 0.02647 | 0.0 | 4.11 Comm | 0.028418 | 0.028418 | 0.028418 | 0.0 | 4.42 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.06519 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 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 : 109512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109512 -330.39964 -330.39964 150.72228 -171.27124 203.04346 420.39462 -330.39964 0 109600 -330.40118 -330.40118 0.53668596 3.1026611 -0.76773412 -0.72486906 -330.40118 0 109700 -330.40119 -330.40119 0.019664644 0.059900379 -0.54579228 0.54488583 -330.40119 0 109800 -330.40119 -330.40119 0.075855667 0.063907405 -0.11225294 0.27591254 -330.40119 0 109900 -330.40119 -330.40119 -0.00014501248 -0.0063096859 0.00540091 0.00047373848 -330.40119 0 110000 -330.40119 -330.40119 0.00050779451 0.00015836504 0.00074985463 0.00061516386 -330.40119 0 110100 -330.40119 -330.40119 -4.8233096e-08 4.555064e-07 8.6646686e-07 -1.4666725e-06 -330.40119 0 110200 -330.40119 -330.40119 -1.8525878e-07 -1.0608172e-07 -2.8233297e-07 -1.6736165e-07 -330.40119 0 110216 -330.40119 -330.40119 -9.9926758e-10 3.9242837e-08 2.1387673e-09 -4.4379407e-08 -330.40119 0 Loop time of 0.600145 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399636382 -330.401191203 -330.401191203 Force two-norm initial, final = 0.636418 8.18264e-11 Force max component initial, final = 0.520691 5.49605e-11 Final line search alpha, max atom move = 1 5.49605e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50283 | 0.50283 | 0.50283 | 0.0 | 83.79 Neigh | 0.020041 | 0.020041 | 0.020041 | 0.0 | 3.34 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 3.10 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.12 Other | | 0.05778 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 110216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110216 -330.3621 -330.3621 138.79114 -114.27993 163.80086 366.85249 -330.3621 0 110300 -330.36326 -330.36326 3.0646858 9.8210307 1.0307347 -1.657708 -330.36326 0 110400 -330.36327 -330.36327 1.5241247 2.7048582 2.6710229 -0.80350711 -330.36327 0 110500 -330.36327 -330.36327 1.117487 2.1318965 1.6835837 -0.46301913 -330.36327 0 110600 -330.36327 -330.36327 0.33524312 0.33332657 0.4550094 0.21739339 -330.36327 0 110700 -330.36327 -330.36327 -0.00096755421 0.023900708 -0.026291151 -0.00051221954 -330.36327 0 110714 -330.36327 -330.36327 -0.0025097647 0.012303335 -0.020660537 0.00082790802 -330.36327 0 Loop time of 0.448069 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362099845 -330.363271757 -330.363271757 Force two-norm initial, final = 0.536124 5.08604e-05 Force max component initial, final = 0.454421 2.55929e-05 Final line search alpha, max atom move = 1 2.55929e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35744 | 0.35744 | 0.35744 | 0.0 | 79.77 Neigh | 0.034285 | 0.034285 | 0.034285 | 0.0 | 7.65 Comm | 0.014308 | 0.014308 | 0.014308 | 0.0 | 3.19 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.12 Other | | 0.04141 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 110714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110714 -330.3314 -330.3314 121.87663 -40.091284 120.72422 284.99696 -330.3314 0 110800 -330.33212 -330.33212 -3.2999072 -3.7097501 -1.4044791 -4.7854925 -330.33212 0 110900 -330.33212 -330.33212 -0.43952997 -0.43437692 -0.44584037 -0.43837262 -330.33212 0 111000 -330.33212 -330.33212 -0.01718677 -0.020655775 0.0047417271 -0.035646261 -330.33212 0 111100 -330.33212 -330.33212 -0.021327332 -0.020920659 -0.022766608 -0.020294728 -330.33212 0 111200 -330.33212 -330.33212 0.00025508788 0.0010523198 0.00035703557 -0.00064409171 -330.33212 0 111300 -330.33212 -330.33212 4.2475017e-06 -2.8110676e-06 -1.0955073e-05 2.6508646e-05 -330.33212 0 111400 -330.33212 -330.33212 2.25931e-07 7.5827364e-08 4.9888149e-07 1.0308413e-07 -330.33212 0 111500 -330.33212 -330.33212 1.1966545e-08 1.8655946e-08 2.2029804e-08 -4.7861163e-09 -330.33212 0 111520 -330.33212 -330.33212 1.0704409e-08 9.9622356e-09 4.8000536e-09 1.7350938e-08 -330.33212 0 Loop time of 1.25242 on 1 procs for 806 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 = -330.331401839 -330.332121543 -330.332121543 Force two-norm initial, final = 0.402217 2.76567e-11 Force max component initial, final = 0.353061 2.14939e-11 Final line search alpha, max atom move = 1 2.14939e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 88.71 Neigh | 0.030588 | 0.030588 | 0.030588 | 0.0 | 2.44 Comm | 0.019781 | 0.019781 | 0.019781 | 0.0 | 1.58 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.07 Other | | 0.09004 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111520 -330.31031 -330.31031 88.36721 12.99684 73.338905 178.76588 -330.31031 0 111600 -330.31062 -330.31062 2.8017417 2.8523185 2.6905296 2.8623771 -330.31062 0 111700 -330.31062 -330.31062 0.5021942 -0.024741856 0.66737055 0.8639539 -330.31062 0 111800 -330.31062 -330.31062 0.45318702 0.89387531 0.44720457 0.018481191 -330.31062 0 111900 -330.31062 -330.31062 -0.20120701 -0.077679933 -0.28291513 -0.24302597 -330.31062 0 112000 -330.31062 -330.31062 -0.12115525 -0.18930267 0.092221502 -0.26638458 -330.31062 0 112100 -330.31062 -330.31062 -0.086684406 -0.074147715 -0.032459619 -0.15344588 -330.31062 0 112200 -330.31062 -330.31062 -0.0098263657 -0.03042933 0.022917119 -0.021966886 -330.31062 0 112300 -330.31062 -330.31062 4.7948993e-05 0.00015406319 0.00016431948 -0.00017453569 -330.31062 0 112400 -330.31062 -330.31062 3.0628964e-07 3.3978327e-07 2.6789588e-07 3.1118978e-07 -330.31062 0 112481 -330.31062 -330.31062 1.0820499e-08 1.4528899e-08 2.2039794e-09 1.5728619e-08 -330.31062 0 Loop time of 1.20296 on 1 procs for 961 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 = -330.310314827 -330.310623475 -330.310623475 Force two-norm initial, final = 0.250825 2.87616e-11 Force max component initial, final = 0.22148 1.94868e-11 Final line search alpha, max atom move = 1 1.94868e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 89.44 Neigh | 0.030015 | 0.030015 | 0.030015 | 0.0 | 2.50 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 1.89 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.08 Other | | 0.07313 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 112481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112481 -330.30022 -330.30022 28.217568 12.151403 21.159694 51.341609 -330.30022 0 112500 -330.30026 -330.30026 2.7718118 3.0612985 2.7762343 2.4779026 -330.30026 0 112600 -330.30026 -330.30026 0.19424119 0.37176078 0.36822374 -0.15726095 -330.30026 0 112700 -330.30026 -330.30026 0.069490836 0.17194868 -0.14241513 0.17893896 -330.30026 0 112800 -330.30026 -330.30026 0.073117362 -0.014476233 -0.054501812 0.28833013 -330.30026 0 112900 -330.30026 -330.30026 0.00019101853 0.011945297 -0.0049639416 -0.0064082997 -330.30026 0 113000 -330.30026 -330.30026 -1.9999473e-05 -2.87683e-05 -8.6249986e-06 -2.2605121e-05 -330.30026 0 113090 -330.30026 -330.30026 -1.329273e-08 3.7674851e-08 3.6537062e-08 -1.140901e-07 -330.30026 0 Loop time of 0.840488 on 1 procs for 609 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 = -330.300216691 -330.300264556 -330.300264556 Force two-norm initial, final = 0.0763935 3.16143e-10 Force max component initial, final = 0.0636136 1.41362e-10 Final line search alpha, max atom move = 1 1.41362e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7044 | 0.7044 | 0.7044 | 0.0 | 83.81 Neigh | 0.0066133 | 0.0066133 | 0.0066133 | 0.0 | 0.79 Comm | 0.026871 | 0.026871 | 0.026871 | 0.0 | 3.20 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.08 Other | | 0.1018 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113090 -330.30142 -330.30142 -46.26931 -22.027157 -32.660181 -84.12059 -330.30142 0 113100 -330.30145 -330.30145 7.7351821 8.2021018 -14.480348 29.483792 -330.30145 0 113200 -330.30147 -330.30147 0.36890394 0.097178432 1.2176716 -0.20813825 -330.30147 0 113300 -330.30147 -330.30147 -0.19329692 -0.29816306 -0.007337672 -0.27439003 -330.30147 0 113400 -330.30147 -330.30147 -0.20100875 -0.22363801 -0.27540072 -0.10398754 -330.30147 0 113482 -330.30147 -330.30147 0.014301825 0.016269072 0.062468875 -0.035832472 -330.30147 0 Loop time of 0.483249 on 1 procs for 392 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 = -330.301416534 -330.301468567 -330.301468567 Force two-norm initial, final = 0.118086 0.000102069 Force max component initial, final = 0.10423 7.73987e-05 Final line search alpha, max atom move = 1 7.73987e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4053 | 0.4053 | 0.4053 | 0.0 | 83.87 Neigh | 0.010413 | 0.010413 | 0.010413 | 0.0 | 2.15 Comm | 0.0092978 | 0.0092978 | 0.0092978 | 0.0 | 1.92 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.08 Other | | 0.05779 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 113482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113482 -330.31375 -330.31375 -109.02163 -34.013511 -83.376659 -209.67473 -330.31375 0 113500 -330.31405 -330.31405 16.296298 1.0063858 42.686932 5.1955758 -330.31405 0 113600 -330.31408 -330.31408 -1.3723875 -0.65880279 -3.2937654 -0.16459425 -330.31408 0 113700 -330.31408 -330.31408 -0.19116832 -0.0095643498 -0.3436348 -0.2203058 -330.31408 0 113800 -330.31408 -330.31408 -0.21249475 -0.29516002 -0.2902719 -0.052052329 -330.31408 0 113900 -330.31408 -330.31408 0.01036231 0.057234819 0.01993663 -0.046084519 -330.31408 0 114000 -330.31408 -330.31408 0.01000505 0.024388102 0.010794111 -0.005167064 -330.31408 0 114100 -330.31408 -330.31408 0.0053715707 0.005541127 0.023756994 -0.013183409 -330.31408 0 114200 -330.31408 -330.31408 0.00023125137 0.00016594804 0.00032479527 0.0002030108 -330.31408 0 114300 -330.31408 -330.31408 1.1341614e-05 8.6410076e-06 1.2518261e-05 1.2865574e-05 -330.31408 0 114387 -330.31408 -330.31408 2.3555793e-08 2.0140312e-08 1.3589023e-08 3.6938044e-08 -330.31408 0 Loop time of 0.885814 on 1 procs for 905 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 = -330.313751507 -330.314079125 -330.314079125 Force two-norm initial, final = 0.290984 5.66598e-11 Force max component initial, final = 0.259788 4.57665e-11 Final line search alpha, max atom move = 1 4.57665e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75185 | 0.75185 | 0.75185 | 0.0 | 84.88 Neigh | 0.016035 | 0.016035 | 0.016035 | 0.0 | 1.81 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 2.31 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.09 Other | | 0.09643 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 114387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114387 -330.33629 -330.33629 -145.81035 5.6557263 -128.34803 -314.73875 -330.33629 0 114400 -330.33693 -330.33693 42.622016 42.574331 31.491702 53.800014 -330.33693 0 114500 -330.33705 -330.33705 -0.9962141 -9.1532974 0.57722435 5.5874307 -330.33705 0 114600 -330.33706 -330.33706 -0.21574213 0.21528491 -1.0522065 0.18969522 -330.33706 0 114700 -330.33706 -330.33706 -0.07869451 -0.10174214 -0.016703833 -0.11763756 -330.33706 0 114758 -330.33706 -330.33706 -0.00038899934 0.0151238 -0.022480548 0.0061897497 -330.33706 0 Loop time of 0.570086 on 1 procs for 371 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 = -330.336286616 -330.337056183 -330.337056183 Force two-norm initial, final = 0.434114 3.72542e-05 Force max component initial, final = 0.389927 2.78479e-05 Final line search alpha, max atom move = 1 2.78479e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49252 | 0.49252 | 0.49252 | 0.0 | 86.39 Neigh | 0.040403 | 0.040403 | 0.040403 | 0.0 | 7.09 Comm | 0.010057 | 0.010057 | 0.010057 | 0.0 | 1.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.06 Other | | 0.02669 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 114758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114758 -330.36685 -330.36685 -165.25934 72.386017 -168.23611 -399.92793 -330.36685 0 114800 -330.36808 -330.36808 -79.187208 -110.40719 -89.168402 -37.98603 -330.36808 0 114900 -330.36813 -330.36813 -0.33280638 -0.25218236 -0.35767301 -0.38856378 -330.36813 0 115000 -330.36813 -330.36813 0.20068901 0.69270944 0.013218167 -0.10386058 -330.36813 0 115100 -330.36813 -330.36813 0.26031805 0.214093 0.13710381 0.42975734 -330.36813 0 115200 -330.36813 -330.36813 -0.013216824 0.0072053908 -0.064198227 0.017342364 -330.36813 0 115300 -330.36813 -330.36813 -0.0085674451 -0.048462112 -0.057100776 0.079860553 -330.36813 0 115400 -330.36813 -330.36813 0.036750005 0.059279861 0.011976929 0.038993226 -330.36813 0 115500 -330.36813 -330.36813 0.014108188 0.016187092 0.015753424 0.010384048 -330.36813 0 115600 -330.36813 -330.36813 -1.8986876e-05 -7.5701621e-05 3.2463485e-05 -1.3722493e-05 -330.36813 0 115700 -330.36813 -330.36813 -2.68542e-08 -7.0476648e-08 -7.0961262e-08 6.087531e-08 -330.36813 0 115783 -330.36813 -330.36813 1.0321268e-08 9.4911571e-09 9.5367321e-09 1.1935915e-08 -330.36813 0 Loop time of 0.788185 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366848339 -330.368132519 -330.368132519 Force two-norm initial, final = 0.561023 2.58199e-11 Force max component initial, final = 0.495406 1.47868e-11 Final line search alpha, max atom move = 1 1.47868e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66556 | 0.66556 | 0.66556 | 0.0 | 84.44 Neigh | 0.02649 | 0.02649 | 0.02649 | 0.0 | 3.36 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 2.96 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.12 Other | | 0.0717 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 115783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115783 -330.40233 -330.40233 -180.66042 127.18551 -204.83483 -464.33195 -330.40233 0 115800 -330.40383 -330.40383 -1.4123469 11.730809 3.6375838 -19.605433 -330.40383 0 115900 -330.40411 -330.40411 -1.6838408 2.1933201 -6.6761338 -0.56870865 -330.40411 0 116000 -330.40411 -330.40411 -1.711845 -2.5474742 0.41395842 -3.0020191 -330.40411 0 116100 -330.40411 -330.40411 -0.97639902 -0.14956347 -0.83325507 -1.9463785 -330.40411 0 116200 -330.40411 -330.40411 -0.047097222 -0.1885234 0.018520444 0.028711295 -330.40411 0 116300 -330.40411 -330.40411 -0.076998536 -0.056364164 -0.094914415 -0.079717029 -330.40411 0 116400 -330.40411 -330.40411 -0.00035462192 -0.0014325157 0.002944652 -0.0025760021 -330.40411 0 116429 -330.40411 -330.40411 0.0016401655 0.0057405624 -0.0074618377 0.0066417717 -330.40411 0 Loop time of 0.603772 on 1 procs for 646 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 = -330.402327674 -330.404113409 -330.404113409 Force two-norm initial, final = 0.665963 1.45663e-05 Force max component initial, final = 0.575108 9.24148e-06 Final line search alpha, max atom move = 1 9.24148e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47069 | 0.47069 | 0.47069 | 0.0 | 77.96 Neigh | 0.060264 | 0.060264 | 0.060264 | 0.0 | 9.98 Comm | 0.027915 | 0.027915 | 0.027915 | 0.0 | 4.62 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.04421 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 116429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116429 -330.43891 -330.43891 -189.20729 160.51045 -236.59748 -491.53483 -330.43891 0 116500 -330.44097 -330.44097 -2.0540831 -0.74230731 -2.1977676 -3.2221744 -330.44097 0 116600 -330.441 -330.441 -2.9836946 -4.5273448 -2.5573912 -1.8663477 -330.441 0 116700 -330.441 -330.441 0.083457671 1.1033176 -0.50894741 -0.34399715 -330.441 0 116800 -330.441 -330.441 0.00011209488 -0.00062790724 0.00089811526 6.6076625e-05 -330.441 0 116900 -330.441 -330.441 -1.9744434e-06 -2.4574456e-06 -2.9504433e-06 -5.1544117e-07 -330.441 0 116943 -330.441 -330.441 8.2249343e-09 1.0040521e-08 3.3167239e-09 1.1317558e-08 -330.441 0 Loop time of 0.441338 on 1 procs for 514 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 = -330.438912933 -330.44099777 -330.44099777 Force two-norm initial, final = 0.722406 3.44209e-11 Force max component initial, final = 0.608708 1.40178e-11 Final line search alpha, max atom move = 1 1.40178e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35172 | 0.35172 | 0.35172 | 0.0 | 79.69 Neigh | 0.035978 | 0.035978 | 0.035978 | 0.0 | 8.15 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.19 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.11 Other | | 0.039 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 116943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116943 -330.47154 -330.47154 -175.18296 182.88868 -257.71352 -450.72405 -330.47154 0 117000 -330.47336 -330.47336 -3.494877 -4.4622546 -8.1946538 2.1722772 -330.47336 0 117100 -330.47343 -330.47343 -0.7443051 -0.82656468 -0.58990201 -0.81644861 -330.47343 0 117200 -330.47343 -330.47343 0.9778738 0.35178517 1.07915 1.5026862 -330.47343 0 117300 -330.47343 -330.47343 0.061122656 0.080497961 0.10791361 -0.0050436064 -330.47343 0 117400 -330.47343 -330.47343 -0.0045776757 0.0058004323 0.014426353 -0.033959813 -330.47343 0 117500 -330.47343 -330.47343 3.0389179e-05 0.002496312 -0.0017451951 -0.00065994938 -330.47343 0 117600 -330.47343 -330.47343 4.1925171e-06 4.0787699e-05 6.2412826e-05 -9.0622974e-05 -330.47343 0 117700 -330.47343 -330.47343 -2.4049709e-08 -9.860405e-09 -2.5875242e-08 -3.6413479e-08 -330.47343 0 117800 -330.47343 -330.47343 3.3389924e-09 -2.2840358e-08 9.7368547e-09 2.312048e-08 -330.47343 0 117802 -330.47343 -330.47343 -1.1032886e-08 -6.5942876e-09 6.3966507e-09 -3.290102e-08 -330.47343 0 Loop time of 1.14701 on 1 procs for 859 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471539438 -330.473430198 -330.473430198 Force two-norm initial, final = 0.6976 4.27615e-11 Force max component initial, final = 0.558078 4.07441e-11 Final line search alpha, max atom move = 1 4.07441e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97648 | 0.97648 | 0.97648 | 0.0 | 85.13 Neigh | 0.030714 | 0.030714 | 0.030714 | 0.0 | 2.68 Comm | 0.021261 | 0.021261 | 0.021261 | 0.0 | 1.85 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.07 Other | | 0.1176 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117802 -330.49331 -330.49331 -121.7886 202.84811 -259.43783 -308.7761 -330.49331 0 117900 -330.49437 -330.49437 -1.4504481 -5.0029023 -0.64331192 1.2948698 -330.49437 0 118000 -330.49438 -330.49438 -0.29865442 -0.58347166 -0.28788928 -0.024602322 -330.49438 0 118100 -330.49438 -330.49438 0.57175585 0.65700745 0.39584184 0.66241826 -330.49438 0 118200 -330.49438 -330.49438 -0.0039608839 -0.0059896418 0.0018970381 -0.007790048 -330.49438 0 118300 -330.49438 -330.49438 0.0015455335 -0.0085812107 0.018404366 -0.0051865552 -330.49438 0 118400 -330.49438 -330.49438 8.6844751e-05 0.00010492719 5.8981495e-05 9.6625563e-05 -330.49438 0 118500 -330.49438 -330.49438 4.2072819e-06 2.7858879e-06 -2.0087624e-06 1.184472e-05 -330.49438 0 118600 -330.49438 -330.49438 -2.1598176e-09 -1.9539102e-09 -1.6321983e-09 -2.8933441e-09 -330.49438 0 118601 -330.49438 -330.49438 2.4898957e-08 2.5815458e-08 1.8519839e-08 3.0361576e-08 -330.49438 0 Loop time of 0.746594 on 1 procs for 799 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 = -330.49330864 -330.494377255 -330.494377255 Force two-norm initial, final = 0.568872 5.67063e-11 Force max component initial, final = 0.382261 3.75918e-11 Final line search alpha, max atom move = 1 3.75918e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6316 | 0.6316 | 0.6316 | 0.0 | 84.60 Neigh | 0.019307 | 0.019307 | 0.019307 | 0.0 | 2.59 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 2.56 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.10 Other | | 0.07565 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 118601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118601 -330.49641 -330.49641 -25.608489 219.73136 -236.09548 -60.461352 -330.49641 0 118700 -330.49662 -330.49662 4.112793 6.4502532 4.1554026 1.7327232 -330.49662 0 118800 -330.49663 -330.49663 1.4003781 0.93452037 1.5023978 1.764216 -330.49663 0 118900 -330.49663 -330.49663 0.0057570529 0.0063729113 -0.39944644 0.41034469 -330.49663 0 119000 -330.49663 -330.49663 -0.044978183 0.079953826 -0.11521361 -0.099674768 -330.49663 0 119100 -330.49663 -330.49663 -4.1742036e-05 -0.00020347459 9.3385158e-05 -1.513668e-05 -330.49663 0 119198 -330.49663 -330.49663 7.1304115e-05 7.0692664e-05 0.00016276273 -1.9543047e-05 -330.49663 0 Loop time of 0.467555 on 1 procs for 597 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 = -330.496408673 -330.496628082 -330.496628082 Force two-norm initial, final = 0.40792 2.22246e-07 Force max component initial, final = 0.29225 2.01532e-07 Final line search alpha, max atom move = 1 2.01532e-07 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39765 | 0.39765 | 0.39765 | 0.0 | 85.05 Neigh | 0.012097 | 0.012097 | 0.012097 | 0.0 | 2.59 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 2.96 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.04332 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 32 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 : 119198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119198 -330.47442 -330.47442 121.79943 256.59498 -201.22615 310.02945 -330.47442 0 119200 -330.47456 -330.47456 -13.046652 5.4766418 8.8210887 -53.437686 -330.47456 0 119300 -330.47541 -330.47541 -1.8663145 -3.1852225 -5.3472147 2.9334938 -330.47541 0 119400 -330.47543 -330.47543 -0.11648959 1.1268931 -0.62702299 -0.84933888 -330.47543 0 119500 -330.47544 -330.47544 -0.070645477 0.27092313 -0.81595462 0.33309505 -330.47544 0 119600 -330.47544 -330.47544 0.0091753597 0.023318313 0.021911132 -0.017703366 -330.47544 0 119700 -330.47544 -330.47544 -4.6163483e-05 4.4059676e-05 -9.3867312e-05 -8.8682813e-05 -330.47544 0 119800 -330.47544 -330.47544 -1.1063904e-06 -4.5356263e-07 -8.6653626e-07 -1.9990723e-06 -330.47544 0 119890 -330.47544 -330.47544 4.9805164e-07 3.9274616e-07 3.4911714e-07 7.5229163e-07 -330.47544 0 Loop time of 0.791034 on 1 procs for 692 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 = -330.474416326 -330.475435335 -330.475435335 Force two-norm initial, final = 0.567989 1.13639e-09 Force max component initial, final = 0.383759 9.31094e-10 Final line search alpha, max atom move = 1 9.31094e-10 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67692 | 0.67692 | 0.67692 | 0.0 | 85.57 Neigh | 0.025409 | 0.025409 | 0.025409 | 0.0 | 3.21 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 2.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.09 Other | | 0.07011 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 119890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119890 -330.42223 -330.42223 339.40002 326.83912 -163.41947 854.78041 -330.42223 0 119900 -330.42651 -330.42651 20.266187 287.62413 -393.64776 166.8222 -330.42651 0 120000 -330.42778 -330.42778 -1.3017738 1.6181117 0.14952757 -5.6729608 -330.42778 0 120100 -330.4278 -330.4278 -4.029376 -2.4195829 0.38348425 -10.052029 -330.4278 0 120200 -330.4278 -330.4278 0.41190395 0.29711986 0.5282529 0.41033909 -330.4278 0 120300 -330.4278 -330.4278 -0.0035471479 -0.0036846989 -0.003385139 -0.0035716056 -330.4278 0 120400 -330.4278 -330.4278 -2.2589572e-07 -5.3340059e-06 7.3362222e-06 -2.6799035e-06 -330.4278 0 120439 -330.4278 -330.4278 1.0122021e-06 1.0697211e-06 9.6459152e-07 1.0022937e-06 -330.4278 0 Loop time of 0.773677 on 1 procs for 549 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 = -330.422229356 -330.42780128 -330.42780128 Force two-norm initial, final = 1.18838 2.495e-09 Force max component initial, final = 1.05817 1.32447e-09 Final line search alpha, max atom move = 1 1.32447e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63745 | 0.63745 | 0.63745 | 0.0 | 82.39 Neigh | 0.035899 | 0.035899 | 0.035899 | 0.0 | 4.64 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.17 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.016762 | 0.016762 | 0.016762 | 0.0 | 2.17 Other | | 0.06664 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 120439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120439 -330.34595 -330.34595 467.2841 299.46637 -117.81929 1220.2052 -330.34595 0 120500 -330.3562 -330.3562 -8.9128808 -11.648856 40.890374 -55.98016 -330.3562 0 120600 -330.35631 -330.35631 1.1090769 1.0760753 1.1731513 1.078004 -330.35631 0 120700 -330.35631 -330.35631 0.8029509 0.01078524 1.0969179 1.3011495 -330.35631 0 120800 -330.35631 -330.35631 -0.10749503 0.82387029 -2.1615771 1.0152217 -330.35631 0 120900 -330.35631 -330.35631 -0.073274867 0.11265903 -0.14068615 -0.19179748 -330.35631 0 121000 -330.35631 -330.35631 -0.027471437 -0.0029497921 0.019354922 -0.09881944 -330.35631 0 121100 -330.35631 -330.35631 -0.064550584 -0.24630702 -0.026176372 0.078831644 -330.35631 0 121200 -330.35631 -330.35631 -0.00083141536 -0.0042192731 -0.005296112 0.0070211391 -330.35631 0 121300 -330.35631 -330.35631 -1.8088896e-06 -1.986025e-06 -2.2609273e-06 -1.1797167e-06 -330.35631 0 121392 -330.35631 -330.35631 -4.5085758e-10 -6.0487063e-10 -5.1154127e-10 -2.3616082e-10 -330.35631 0 Loop time of 1.04532 on 1 procs for 953 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 = -330.345954247 -330.356310518 -330.356310518 Force two-norm initial, final = 1.61906 2.20434e-12 Force max component initial, final = 1.51091 7.49273e-13 Final line search alpha, max atom move = 1 7.49273e-13 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85255 | 0.85255 | 0.85255 | 0.0 | 81.56 Neigh | 0.070809 | 0.070809 | 0.070809 | 0.0 | 6.77 Comm | 0.028961 | 0.028961 | 0.028961 | 0.0 | 2.77 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.11 Other | | 0.09165 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 121392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121392 -330.25535 -330.25535 515.8182 221.84492 -71.786493 1397.3962 -330.25535 0 121400 -330.26483 -330.26483 404.47581 780.55255 187.08688 245.78799 -330.26483 0 121500 -330.26832 -330.26832 0.063305525 -2.5401831 5.1418121 -2.4117124 -330.26832 0 121600 -330.26836 -330.26836 -2.139075 -2.1534414 -4.8115452 0.54776147 -330.26836 0 121700 -330.26836 -330.26836 1.1854106 1.0372943 1.2624418 1.2564956 -330.26836 0 121800 -330.26836 -330.26836 -0.065601474 0.063238108 0.017783717 -0.27782625 -330.26836 0 121900 -330.26836 -330.26836 -2.8672163e-05 -0.00023998562 0.00033355651 -0.00017958738 -330.26836 0 121987 -330.26836 -330.26836 -2.2389276e-07 -0.00013065307 0.00010931697 2.0664429e-05 -330.26836 0 Loop time of 0.894371 on 1 procs for 595 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255346837 -330.268360284 -330.268360284 Force two-norm initial, final = 1.82112 2.14342e-07 Force max component initial, final = 1.73088 1.61919e-07 Final line search alpha, max atom move = 1 1.61919e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71089 | 0.71089 | 0.71089 | 0.0 | 79.48 Neigh | 0.082244 | 0.082244 | 0.082244 | 0.0 | 9.20 Comm | 0.019096 | 0.019096 | 0.019096 | 0.0 | 2.14 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.07 Other | | 0.08138 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121987 -330.15811 -330.15811 530.06281 148.58985 -28.734449 1470.333 -330.15811 0 122000 -330.17044 -330.17044 -64.410805 -54.720919 151.22663 -289.73813 -330.17044 0 122100 -330.172 -330.172 6.2056814 -7.0359507 16.409452 9.2435432 -330.172 0 122200 -330.17204 -330.17204 -0.22641153 -0.95022525 1.4124343 -1.1414437 -330.17204 0 122300 -330.17204 -330.17204 -0.016992362 -0.00060495457 -0.015911799 -0.034460332 -330.17204 0 122400 -330.17204 -330.17204 0.00026846621 -0.0014498428 0.0020781896 0.00017705184 -330.17204 0 122500 -330.17204 -330.17204 0.00013445801 0.00011422238 0.00017937612 0.00010977554 -330.17204 0 122596 -330.17204 -330.17204 3.5889389e-07 1.0703744e-06 2.85491e-06 -2.8486026e-06 -330.17204 0 Loop time of 0.711918 on 1 procs for 609 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 = -330.158105432 -330.172039697 -330.172039697 Force two-norm initial, final = 1.90124 6.85025e-09 Force max component initial, final = 1.82187 3.53905e-09 Final line search alpha, max atom move = 1 3.53905e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57106 | 0.57106 | 0.57106 | 0.0 | 80.21 Neigh | 0.049942 | 0.049942 | 0.049942 | 0.0 | 7.02 Comm | 0.020001 | 0.020001 | 0.020001 | 0.0 | 2.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.10 Other | | 0.07004 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 122596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122596 -330.06104 -330.06104 525.9809 94.982856 6.8169628 1476.1429 -330.06104 0 122600 -330.06486 -330.06486 -424.24419 -999.96863 -1109.3478 836.58389 -330.06486 0 122700 -330.07452 -330.07452 1.055769 -3.342679 -19.008054 25.51804 -330.07452 0 122800 -330.07461 -330.07461 0.30858203 -0.11810367 0.20262328 0.84122649 -330.07461 0 122900 -330.07461 -330.07461 -0.20243902 -0.18828921 0.43947549 -0.85850334 -330.07461 0 123000 -330.07461 -330.07461 -0.035472756 0.0066110866 -0.53117537 0.41814601 -330.07461 0 123100 -330.07461 -330.07461 -0.079327842 0.28160332 -0.4373813 -0.082205548 -330.07461 0 123200 -330.07461 -330.07461 -0.019703721 -0.28365969 -0.064702061 0.28925058 -330.07461 0 123300 -330.07461 -330.07461 0.053307013 0.010393087 -0.4288889 0.57841685 -330.07461 0 123400 -330.07461 -330.07461 -0.00054029333 -0.010399755 0.004431496 0.0043473794 -330.07461 0 123500 -330.07461 -330.07461 -9.7133211e-05 -8.6170129e-05 -0.00010969869 -9.553082e-05 -330.07461 0 123600 -330.07461 -330.07461 -2.4296155e-06 -3.2381063e-07 -2.3511928e-06 -4.6138429e-06 -330.07461 0 123638 -330.07461 -330.07461 2.4221971e-08 -1.0908906e-07 -4.7796494e-07 6.5971991e-07 -330.07461 0 Loop time of 1.80771 on 1 procs for 1042 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 = -330.061037721 -330.074613248 -330.074613248 Force two-norm initial, final = 1.90214 1.21356e-09 Force max component initial, final = 1.82976 8.17559e-10 Final line search alpha, max atom move = 1 8.17559e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4767 | 1.4767 | 1.4767 | 0.0 | 81.69 Neigh | 0.11449 | 0.11449 | 0.11449 | 0.0 | 6.33 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 2.43 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.06 Other | | 0.1712 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 123638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123638 -329.96938 -329.96938 503.73969 55.350283 30.167001 1425.7018 -329.96938 0 123700 -329.98141 -329.98141 50.348992 47.821158 47.405838 55.819981 -329.98141 0 123800 -329.98163 -329.98163 1.0065788 1.2285705 1.4714951 0.31967091 -329.98163 0 123900 -329.98163 -329.98163 -0.23211523 -0.24611593 -1.2565521 0.80632235 -329.98163 0 124000 -329.98163 -329.98163 0.0094524308 0.18506095 -0.12919088 -0.027512781 -329.98163 0 124100 -329.98163 -329.98163 -0.007518731 -0.011690512 -0.16434607 0.15348039 -329.98163 0 124106 -329.98163 -329.98163 0.062893932 0.057555163 0.094832647 0.036293986 -329.98163 0 Loop time of 0.794006 on 1 procs for 468 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 = -329.969380769 -329.981634214 -329.981634214 Force two-norm initial, final = 1.83398 0.000150908 Force max component initial, final = 1.76793 0.00011764 Final line search alpha, max atom move = 1 0.00011764 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57456 | 0.57456 | 0.57456 | 0.0 | 72.36 Neigh | 0.090568 | 0.090568 | 0.090568 | 0.0 | 11.41 Comm | 0.06973 | 0.06973 | 0.06973 | 0.0 | 8.78 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.05851 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124106 -329.88623 -329.88623 462.28146 20.070268 40.881538 1325.8926 -329.88623 0 124200 -329.89648 -329.89648 5.7911595 6.535905 5.3366588 5.5009147 -329.89648 0 124300 -329.89654 -329.89654 -0.064233046 0.027500765 -0.031045084 -0.18915482 -329.89654 0 124400 -329.89654 -329.89654 -0.22623249 -0.22494906 -0.22182006 -0.23192834 -329.89654 0 124500 -329.89654 -329.89654 -0.41310224 -0.18124642 -0.23062493 -0.82743537 -329.89654 0 124600 -329.89654 -329.89654 -0.1025943 -0.1175427 -0.090246728 -0.099993458 -329.89654 0 124700 -329.89654 -329.89654 -0.060167068 -0.20637062 -0.062232888 0.088102302 -329.89654 0 124800 -329.89654 -329.89654 -0.1039285 -0.095006856 -0.10965418 -0.10712445 -329.89654 0 124900 -329.89654 -329.89654 -0.0008477159 0.0028778277 -0.0033535848 -0.0020673906 -329.89654 0 125000 -329.89654 -329.89654 -4.868458e-05 -0.00081594755 -3.6306368e-05 0.00070620018 -329.89654 0 125100 -329.89654 -329.89654 -5.3840418e-06 -7.6376833e-06 -9.0741317e-06 5.5968975e-07 -329.89654 0 125200 -329.89654 -329.89654 6.1379976e-07 7.0058402e-07 7.8315917e-07 3.5765608e-07 -329.89654 0 125231 -329.89654 -329.89654 -1.2787381e-07 -1.224683e-07 -1.4699815e-07 -1.1415497e-07 -329.89654 0 Loop time of 1.4583 on 1 procs for 1125 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 = -329.886232275 -329.896539094 -329.896539094 Force two-norm initial, final = 1.70394 2.77908e-10 Force max component initial, final = 1.6448 1.82417e-10 Final line search alpha, max atom move = 1 1.82417e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 86.89 Neigh | 0.03024 | 0.03024 | 0.03024 | 0.0 | 2.07 Comm | 0.051213 | 0.051213 | 0.051213 | 0.0 | 3.51 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.07 Other | | 0.1085 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 125231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125231 -329.81275 -329.81275 404.71083 -15.791609 41.366419 1188.5577 -329.81275 0 125300 -329.82075 -329.82075 -7.2630917 -9.6354625 9.7105779 -21.864391 -329.82075 0 125400 -329.82086 -329.82086 0.39101645 0.27613287 0.66948564 0.22743083 -329.82086 0 125500 -329.82087 -329.82087 0.41106884 0.30810247 0.81306499 0.11203905 -329.82087 0 125600 -329.82087 -329.82087 0.001753895 0.024012362 -0.045627076 0.0268764 -329.82087 0 125700 -329.82087 -329.82087 0.00017776296 0.0037443073 0.0003630331 -0.0035740516 -329.82087 0 125743 -329.82087 -329.82087 -1.3686104e-05 -3.074142e-05 0.00046939275 -0.00047970964 -329.82087 0 Loop time of 0.538981 on 1 procs for 512 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 = -329.812751322 -329.820865775 -329.820865775 Force two-norm initial, final = 1.52694 8.40488e-07 Force max component initial, final = 1.47498 5.95235e-07 Final line search alpha, max atom move = 1 5.95235e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44529 | 0.44529 | 0.44529 | 0.0 | 82.62 Neigh | 0.035731 | 0.035731 | 0.035731 | 0.0 | 6.63 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 3.30 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.09 Other | | 0.03958 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125743 -329.74898 -329.74898 340.47336 -45.189504 37.123988 1029.4856 -329.74898 0 125800 -329.75488 -329.75488 43.909718 19.786041 61.20192 50.741193 -329.75488 0 125900 -329.75499 -329.75499 0.21158126 -0.39587978 -0.63528672 1.6659103 -329.75499 0 126000 -329.75499 -329.75499 0.10672485 0.16871687 0.021420167 0.13003751 -329.75499 0 126100 -329.75499 -329.75499 0.41562646 0.40577501 0.47482922 0.36627514 -329.75499 0 126173 -329.75499 -329.75499 -0.0038977248 0.00023564611 0.0067556458 -0.018684466 -329.75499 0 Loop time of 0.687321 on 1 procs for 430 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 = -329.748980054 -329.754989333 -329.754989333 Force two-norm initial, final = 1.32334 2.79513e-05 Force max component initial, final = 1.278 2.31922e-05 Final line search alpha, max atom move = 1 2.31922e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5338 | 0.5338 | 0.5338 | 0.0 | 77.66 Neigh | 0.051789 | 0.051789 | 0.051789 | 0.0 | 7.53 Comm | 0.043375 | 0.043375 | 0.043375 | 0.0 | 6.31 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.07 Other | | 0.05785 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 126173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126173 -329.69476 -329.69476 277.4576 -59.891333 31.473362 860.79078 -329.69476 0 126200 -329.69872 -329.69872 -86.619111 -79.651979 -158.99321 -21.212148 -329.69872 0 126300 -329.69893 -329.69893 3.5048581 11.157123 2.6447478 -3.287296 -329.69893 0 126400 -329.69893 -329.69893 0.96730882 -0.19750332 1.0817979 2.0176319 -329.69893 0 126500 -329.69894 -329.69894 1.0324857 1.335263 0.62321992 1.1389742 -329.69894 0 126600 -329.69894 -329.69894 -0.0037611873 0.015309168 -0.0091882877 -0.017404442 -329.69894 0 126700 -329.69894 -329.69894 -0.00035477375 -0.0023845355 -0.010306792 0.011627007 -329.69894 0 126800 -329.69894 -329.69894 0.00040812385 0.00037927486 0.00048388872 0.00036120797 -329.69894 0 126824 -329.69894 -329.69894 -2.543122e-05 -0.00028985086 -0.00011274435 0.00032630155 -329.69894 0 Loop time of 0.715545 on 1 procs for 651 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 = -329.694758948 -329.698936674 -329.698936674 Force two-norm initial, final = 1.10786 5.6151e-07 Force max component initial, final = 1.06888 4.05146e-07 Final line search alpha, max atom move = 1 4.05146e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54423 | 0.54423 | 0.54423 | 0.0 | 76.06 Neigh | 0.076459 | 0.076459 | 0.076459 | 0.0 | 10.69 Comm | 0.016451 | 0.016451 | 0.016451 | 0.0 | 2.30 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.08 Other | | 0.07768 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 95 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 : 126824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126824 -329.65012 -329.65012 218.7794 -57.444596 24.510133 689.27266 -329.65012 0 126900 -329.65277 -329.65277 -0.31032729 3.4873287 -0.051039489 -4.3672711 -329.65277 0 127000 -329.6528 -329.6528 3.1926219 4.0232484 3.374571 2.1800465 -329.6528 0 127100 -329.6528 -329.6528 -0.2008739 -0.2810839 0.31875503 -0.64029283 -329.6528 0 127200 -329.6528 -329.6528 0.74987528 0.65461649 0.23608219 1.3589272 -329.6528 0 127300 -329.6528 -329.6528 0.046849315 0.028578681 0.060571511 0.051397752 -329.6528 0 127400 -329.6528 -329.6528 0.024565541 0.084995363 -0.0063942878 -0.004904453 -329.6528 0 127500 -329.6528 -329.6528 0.010129168 0.011321471 0.033049566 -0.013983533 -329.6528 0 127600 -329.6528 -329.6528 0.002674302 0.020426917 0.0035756212 -0.015979632 -329.6528 0 127700 -329.6528 -329.6528 6.2836878e-05 9.9617865e-07 5.2018429e-05 0.00013549603 -329.6528 0 127800 -329.6528 -329.6528 9.2904295e-06 8.5146267e-06 5.0462936e-06 1.4310368e-05 -329.6528 0 127869 -329.6528 -329.6528 -1.9496049e-06 -2.2986127e-06 -1.6844298e-06 -1.8657721e-06 -329.6528 0 Loop time of 1.29832 on 1 procs for 1045 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 = -329.650117974 -329.652801455 -329.652801455 Force two-norm initial, final = 0.887931 4.2443e-09 Force max component initial, final = 0.856101 2.85579e-09 Final line search alpha, max atom move = 1 2.85579e-09 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1128 | 1.1128 | 1.1128 | 0.0 | 85.71 Neigh | 0.046508 | 0.046508 | 0.046508 | 0.0 | 3.58 Comm | 0.037142 | 0.037142 | 0.037142 | 0.0 | 2.86 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.08 Other | | 0.1006 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 127869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127869 -329.61538 -329.61538 166.54779 -36.498722 16.547631 519.59447 -329.61538 0 127900 -329.61686 -329.61686 -2.036551 -5.8636034 -6.357363 6.1113133 -329.61686 0 128000 -329.61692 -329.61692 -5.9032191 -2.8758057 -15.381358 0.54750601 -329.61692 0 128100 -329.61692 -329.61692 -0.76728296 -1.6928262 -0.22117091 -0.38785177 -329.61692 0 128200 -329.61692 -329.61692 -0.42151561 0.82299714 -1.4402726 -0.64727132 -329.61692 0 128300 -329.61692 -329.61692 0.014569339 0.02127667 0.019285845 0.003145501 -329.61692 0 128400 -329.61692 -329.61692 0.003236057 0.0037264118 0.0030086669 0.0029730922 -329.61692 0 128500 -329.61692 -329.61692 6.4132138e-05 0.00023665681 2.4706469e-05 -6.8966867e-05 -329.61692 0 128600 -329.61692 -329.61692 1.2020883e-08 1.3815636e-06 1.5529637e-06 -2.8984647e-06 -329.61692 0 128636 -329.61692 -329.61692 6.6282547e-06 7.3187077e-06 5.5783347e-06 6.9877219e-06 -329.61692 0 Loop time of 0.861731 on 1 procs for 767 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 = -329.615383401 -329.616923296 -329.616923296 Force two-norm initial, final = 0.668739 1.43693e-08 Force max component initial, final = 0.645477 9.09373e-09 Final line search alpha, max atom move = 1 9.09373e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72117 | 0.72117 | 0.72117 | 0.0 | 83.69 Neigh | 0.043061 | 0.043061 | 0.043061 | 0.0 | 5.00 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 2.43 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.09 Other | | 0.07563 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128636 -329.59125 -329.59125 118.87893 -4.9913307 8.8582175 352.76991 -329.59125 0 128700 -329.59196 -329.59196 8.2931594 -0.26733609 20.582604 4.5642105 -329.59196 0 128800 -329.59198 -329.59198 -0.84990624 0.90463852 -1.0852507 -2.3691065 -329.59198 0 128900 -329.59198 -329.59198 -0.17842052 -0.06646042 -0.42643829 -0.042362836 -329.59198 0 129000 -329.59198 -329.59198 -0.44741965 -0.51052955 -0.60392049 -0.22780892 -329.59198 0 129100 -329.59198 -329.59198 -0.00058045642 -0.03128765 0.027416156 0.0021301238 -329.59198 0 129200 -329.59198 -329.59198 2.6308785e-05 0.00044141561 0.0007464517 -0.0011089409 -329.59198 0 129300 -329.59198 -329.59198 -1.7645615e-06 -2.0679667e-05 -2.5303959e-05 4.0689941e-05 -329.59198 0 129400 -329.59198 -329.59198 1.4446751e-09 -4.2070625e-09 2.3375754e-08 -1.4834666e-08 -329.59198 0 129474 -329.59198 -329.59198 -6.641779e-10 -1.1407446e-09 2.1642708e-09 -3.0160599e-09 -329.59198 0 Loop time of 1.02253 on 1 procs for 838 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 = -329.591249659 -329.591975238 -329.591975238 Force two-norm initial, final = 0.453141 7.17602e-12 Force max component initial, final = 0.438301 3.74726e-12 Final line search alpha, max atom move = 1 3.74726e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8786 | 0.8786 | 0.8786 | 0.0 | 85.92 Neigh | 0.025038 | 0.025038 | 0.025038 | 0.0 | 2.45 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 2.12 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.0962 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 129474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129474 -329.57858 -329.57858 66.820282 13.23157 3.0777863 184.15149 -329.57858 0 129500 -329.57878 -329.57878 -6.9842773 -13.014389 -1.8997174 -6.0387253 -329.57878 0 129600 -329.57879 -329.57879 0.3728685 0.51305536 0.21556274 0.38998739 -329.57879 0 129700 -329.57879 -329.57879 -0.17133144 -0.37535065 0.086721634 -0.2253653 -329.57879 0 129800 -329.57879 -329.57879 -0.1095178 -0.077891367 -0.11583845 -0.13482359 -329.57879 0 129900 -329.57879 -329.57879 0.0094039558 0.047968835 -0.016529574 -0.0032273931 -329.57879 0 130000 -329.57879 -329.57879 0.00021152131 0.00013358803 0.00030484144 0.00019613447 -329.57879 0 130036 -329.57879 -329.57879 -0.0001196867 -0.0001631733 -6.4382035e-05 -0.00013150476 -329.57879 0 Loop time of 0.869753 on 1 procs for 562 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 = -329.578577977 -329.578789417 -329.578789417 Force two-norm initial, final = 0.237491 2.78899e-07 Force max component initial, final = 0.228825 2.02768e-07 Final line search alpha, max atom move = 1 2.02768e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73054 | 0.73054 | 0.73054 | 0.0 | 83.99 Neigh | 0.015013 | 0.015013 | 0.015013 | 0.0 | 1.73 Comm | 0.013963 | 0.013963 | 0.013963 | 0.0 | 1.61 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.1095 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130036 -329.57789 -329.57789 4.1644629 2.303172 -0.91778475 11.108001 -329.57789 0 130100 -329.57791 -329.57791 3.4433941 3.8187983 3.1582863 3.3530976 -329.57791 0 130200 -329.57791 -329.57791 0.099542144 0.011322817 0.168995 0.11830862 -329.57791 0 130300 -329.57791 -329.57791 0.27463672 0.078552198 0.30734509 0.43801286 -329.57791 0 130400 -329.57791 -329.57791 0.0093866827 0.018631111 0.0042392625 0.0052896743 -329.57791 0 130500 -329.57791 -329.57791 0.0086449493 0.0059946303 0.0093727578 0.01056746 -329.57791 0 130556 -329.57791 -329.57791 0.00042889949 -8.8582895e-05 0.00097702375 0.00039825762 -329.57791 0 Loop time of 0.619223 on 1 procs for 520 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 = -329.577893588 -329.577908079 -329.577908079 Force two-norm initial, final = 0.0213603 1.91056e-06 Force max component initial, final = 0.0138036 1.21412e-06 Final line search alpha, max atom move = 1 1.21412e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51956 | 0.51956 | 0.51956 | 0.0 | 83.90 Neigh | 0.0033 | 0.0033 | 0.0033 | 0.0 | 0.53 Comm | 0.044054 | 0.044054 | 0.044054 | 0.0 | 7.11 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.08 Other | | 0.0517 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 10 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 : 130556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130556 -329.58922 -329.58922 -58.17295 -12.282339 -4.7957203 -157.44079 -329.58922 0 130600 -329.58937 -329.58937 -4.896024 -8.8855273 8.4870879 -14.289633 -329.58937 0 130700 -329.58938 -329.58938 -0.34529185 -0.43229294 -0.84714606 0.24356346 -329.58938 0 130800 -329.58938 -329.58938 -0.52204376 -0.39149764 -1.0929062 -0.081727463 -329.58938 0 130900 -329.58938 -329.58938 -0.10989624 0.091617508 -0.25075035 -0.17055587 -329.58938 0 131000 -329.58938 -329.58938 -0.015172626 -0.0224993 -0.0057323196 -0.017286258 -329.58938 0 131100 -329.58938 -329.58938 -1.6031225e-05 -7.486592e-07 6.6233553e-05 -0.00011357857 -329.58938 0 131200 -329.58938 -329.58938 -1.9996127e-06 2.7381567e-05 1.7129125e-06 -3.5093318e-05 -329.58938 0 131300 -329.58938 -329.58938 3.9793226e-08 2.2196837e-07 2.8317208e-07 -3.8576077e-07 -329.58938 0 131342 -329.58938 -329.58938 7.3947965e-08 1.9722352e-08 9.1742114e-08 1.1037943e-07 -329.58938 0 Loop time of 1.13849 on 1 procs for 786 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 = -329.589216446 -329.589378414 -329.589378414 Force two-norm initial, final = 0.203242 1.80401e-10 Force max component initial, final = 0.195647 1.37165e-10 Final line search alpha, max atom move = 1 1.37165e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94571 | 0.94571 | 0.94571 | 0.0 | 83.07 Neigh | 0.025404 | 0.025404 | 0.025404 | 0.0 | 2.23 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 1.70 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1471 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 131342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131342 -329.61214 -329.61214 -107.54433 0.0007146035 -10.225979 -312.40774 -329.61214 0 131400 -329.61274 -329.61274 2.5920977 3.4715965 6.2857625 -1.9810659 -329.61274 0 131500 -329.61275 -329.61275 -0.2290034 -0.38739388 -0.26206628 -0.037550022 -329.61275 0 131600 -329.61275 -329.61275 0.2431161 0.019047507 0.19820495 0.51209584 -329.61275 0 131700 -329.61275 -329.61275 0.0087973871 -0.0060396574 0.011190948 0.021240871 -329.61275 0 131773 -329.61275 -329.61275 0.002024506 0.00040590445 0.0010140288 0.0046535846 -329.61275 0 Loop time of 0.478239 on 1 procs for 431 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 = -329.612136198 -329.612749016 -329.612749016 Force two-norm initial, final = 0.401452 2.22776e-05 Force max component initial, final = 0.388199 5.78263e-06 Final line search alpha, max atom move = 1 5.78263e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38418 | 0.38418 | 0.38418 | 0.0 | 80.33 Neigh | 0.021739 | 0.021739 | 0.021739 | 0.0 | 4.55 Comm | 0.011152 | 0.011152 | 0.011152 | 0.0 | 2.33 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.09 Other | | 0.06067 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131773 -329.64592 -329.64592 -148.6624 29.124217 -17.441107 -457.67031 -329.64592 0 131800 -329.64718 -329.64718 -6.5395235 -2.6773545 -6.5516615 -10.389554 -329.64718 0 131900 -329.64725 -329.64725 -0.044830675 -0.1088361 0.097061734 -0.12271765 -329.64725 0 132000 -329.64725 -329.64725 0.12021867 0.64561987 0.26320804 -0.54817189 -329.64725 0 132100 -329.64725 -329.64725 0.019365418 0.048295081 0.16144689 -0.15164572 -329.64725 0 132200 -329.64725 -329.64725 -0.035203705 0.076460895 -0.017266981 -0.16480503 -329.64725 0 132300 -329.64725 -329.64725 -0.001081624 -0.0013232321 -0.0034850907 0.0015634506 -329.64725 0 132400 -329.64725 -329.64725 1.135729e-06 -8.5771399e-07 -1.293938e-06 5.5588391e-06 -329.64725 0 132500 -329.64725 -329.64725 -2.741955e-07 1.9268063e-07 4.5804639e-08 -1.0610718e-06 -329.64725 0 132577 -329.64725 -329.64725 4.5725192e-08 5.7573735e-08 3.5915429e-08 4.368641e-08 -329.64725 0 Loop time of 1.27833 on 1 procs for 804 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 = -329.645919564 -329.647250233 -329.647250233 Force two-norm initial, final = 0.589125 1.04397e-10 Force max component initial, final = 0.568644 7.15197e-11 Final line search alpha, max atom move = 1 7.15197e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 81.85 Neigh | 0.083612 | 0.083612 | 0.083612 | 0.0 | 6.54 Comm | 0.022339 | 0.022339 | 0.022339 | 0.0 | 1.75 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.013213 | 0.013213 | 0.013213 | 0.0 | 1.03 Other | | 0.1127 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 132577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132577 -329.68996 -329.68996 -192.42828 49.561999 -24.920282 -601.92656 -329.68996 0 132600 -329.69214 -329.69214 24.982744 -21.565077 75.198207 21.315101 -329.69214 0 132700 -329.6923 -329.6923 0.52972159 0.44748601 0.43002695 0.71165181 -329.6923 0 132800 -329.6923 -329.6923 0.10684464 0.01714003 0.1715805 0.13181338 -329.6923 0 132900 -329.6923 -329.6923 0.10684725 -0.033569294 0.27012539 0.083985646 -329.6923 0 133000 -329.6923 -329.6923 0.0015904252 0.0015850917 0.0030107222 0.00017546173 -329.6923 0 133100 -329.6923 -329.6923 8.1015013e-05 4.0944805e-05 6.8984349e-05 0.00013311589 -329.6923 0 133150 -329.6923 -329.6923 4.107861e-05 7.5596211e-05 3.3345715e-05 1.4293905e-05 -329.6923 0 Loop time of 0.968459 on 1 procs for 573 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.68995517 -329.692297679 -329.692297679 Force two-norm initial, final = 0.775601 1.04932e-07 Force max component initial, final = 0.747773 9.38867e-08 Final line search alpha, max atom move = 1 9.38867e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78982 | 0.78982 | 0.78982 | 0.0 | 81.55 Neigh | 0.059872 | 0.059872 | 0.059872 | 0.0 | 6.18 Comm | 0.016252 | 0.016252 | 0.016252 | 0.0 | 1.68 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.06 Other | | 0.1018 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 133150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133150 -329.7441 -329.7441 -242.73833 51.135725 -31.142337 -748.20838 -329.7441 0 133200 -329.74772 -329.74772 -4.8212979 -10.024432 -12.063012 7.6235508 -329.74772 0 133300 -329.74779 -329.74779 3.819172 5.0365074 3.4800377 2.9409708 -329.74779 0 133400 -329.74779 -329.74779 0.38574168 0.57782085 0.17585635 0.40354783 -329.74779 0 133492 -329.74779 -329.74779 0.030819654 0.015353108 0.040317842 0.036788012 -329.74779 0 Loop time of 0.356862 on 1 procs for 342 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 = -329.744104328 -329.747792111 -329.747792111 Force two-norm initial, final = 0.962694 7.14779e-05 Force max component initial, final = 0.929327 5.00676e-05 Final line search alpha, max atom move = 1 5.00676e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26546 | 0.26546 | 0.26546 | 0.0 | 74.39 Neigh | 0.034831 | 0.034831 | 0.034831 | 0.0 | 9.76 Comm | 0.011445 | 0.011445 | 0.011445 | 0.0 | 3.21 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.12 Other | | 0.04465 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 133492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133492 -329.80871 -329.80871 -297.2101 36.342285 -35.464144 -892.50843 -329.80871 0 133500 -329.8129 -329.8129 17.466626 57.501136 10.71963 -15.820888 -329.8129 0 133600 -329.81404 -329.81404 -9.060784 -19.613592 -7.5039423 -0.064817576 -329.81404 0 133700 -329.81407 -329.81407 -1.4642719 -1.3489455 1.7737425 -4.8176128 -329.81407 0 133800 -329.81407 -329.81407 0.070880316 0.30887774 -0.18704808 0.090811289 -329.81407 0 133900 -329.81407 -329.81407 -0.014997998 -0.029882802 -0.036131455 0.021020263 -329.81407 0 133993 -329.81407 -329.81407 -0.016549483 -0.018204204 -0.0085725509 -0.022871695 -329.81407 0 Loop time of 0.926515 on 1 procs for 501 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.808711562 -329.814072094 -329.814072094 Force two-norm initial, final = 1.14622 4.28994e-05 Force max component initial, final = 1.1083 2.84048e-05 Final line search alpha, max atom move = 1 2.84048e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73588 | 0.73588 | 0.73588 | 0.0 | 79.42 Neigh | 0.091339 | 0.091339 | 0.091339 | 0.0 | 9.86 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 1.65 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.08335 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 133993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133993 -329.88433 -329.88433 -350.50909 10.070393 -38.142363 -1023.4553 -329.88433 0 134000 -329.88997 -329.88997 -37.067348 -63.129638 10.236374 -58.308781 -329.88997 0 134100 -329.89152 -329.89152 13.728167 23.903857 26.406857 -9.1262138 -329.89152 0 134200 -329.89157 -329.89157 -0.17812206 -1.4948016 1.692875 -0.73243956 -329.89157 0 134300 -329.89158 -329.89158 -0.023003044 0.096711641 -0.092852501 -0.072868272 -329.89158 0 134342 -329.89158 -329.89158 -0.0031589944 -0.00088794496 -0.03931182 0.030722782 -329.89158 0 Loop time of 0.680782 on 1 procs for 349 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884331002 -329.891575337 -329.891575337 Force two-norm initial, final = 1.31338 6.47638e-05 Force max component initial, final = 1.27054 4.87871e-05 Final line search alpha, max atom move = 1 4.87871e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47563 | 0.47563 | 0.47563 | 0.0 | 69.87 Neigh | 0.11817 | 0.11817 | 0.11817 | 0.0 | 17.36 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 3.65 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.06 Other | | 0.06165 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 127 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 : 134342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134342 -329.97103 -329.97103 -393.051 -18.964247 -37.310563 -1122.8782 -329.97103 0 134400 -329.97993 -329.97993 22.507404 31.426606 39.256078 -3.1604729 -329.97993 0 134500 -329.98009 -329.98009 1.8699509 8.793798 -1.9740467 -1.2098984 -329.98009 0 134600 -329.98009 -329.98009 -0.52166597 -0.90433418 -0.1984783 -0.46218543 -329.98009 0 134700 -329.98009 -329.98009 0.006709665 -0.28001765 0.26991868 0.030227972 -329.98009 0 134800 -329.98009 -329.98009 0.019003596 0.077642794 0.02037803 -0.041010036 -329.98009 0 134900 -329.98009 -329.98009 0.00059413592 0.0023238677 -0.0028747691 0.0023333092 -329.98009 0 135000 -329.98009 -329.98009 0.00043211377 -0.0013901943 0.0016597447 0.0010267909 -329.98009 0 135100 -329.98009 -329.98009 1.0473883e-07 1.0824387e-05 1.5186418e-05 -2.5696589e-05 -329.98009 0 135200 -329.98009 -329.98009 3.9218102e-08 1.0127164e-07 2.3006084e-08 -6.6234136e-09 -329.98009 0 135219 -329.98009 -329.98009 -8.6943361e-09 -8.265038e-09 -4.0418778e-09 -1.3776093e-08 -329.98009 0 Loop time of 1.45812 on 1 procs for 877 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.971026817 -329.980090109 -329.980090109 Force two-norm initial, final = 1.44206 2.74248e-11 Force max component initial, final = 1.3935 1.70989e-11 Final line search alpha, max atom move = 1 1.70989e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2041 | 1.2041 | 1.2041 | 0.0 | 82.58 Neigh | 0.07069 | 0.07069 | 0.07069 | 0.0 | 4.85 Comm | 0.055554 | 0.055554 | 0.055554 | 0.0 | 3.81 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1266 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135219 -330.06727 -330.06727 -416.27171 -42.989817 -28.547209 -1177.2781 -330.06727 0 135300 -330.07765 -330.07765 6.5878079 11.31751 -5.1779769 13.623891 -330.07765 0 135400 -330.07775 -330.07775 0.086686551 -1.4866241 0.1387447 1.6079391 -330.07775 0 135500 -330.07775 -330.07775 -0.065962366 0.50942522 0.12943919 -0.8367515 -330.07775 0 135600 -330.07775 -330.07775 -0.46497593 -0.20272399 -0.47159784 -0.72060596 -330.07775 0 135700 -330.07775 -330.07775 -0.32538951 -0.36376756 -0.14309492 -0.46930606 -330.07775 0 135800 -330.07775 -330.07775 -0.19344755 -0.18711877 -0.29345888 -0.099765009 -330.07775 0 135900 -330.07775 -330.07775 -0.15261922 -0.040349925 -0.15101886 -0.26648888 -330.07775 0 136000 -330.07775 -330.07775 -0.00053321811 0.0016859006 0.0014464364 -0.0047319913 -330.07775 0 136100 -330.07775 -330.07775 -1.9414176e-05 -0.00010764666 9.8120272e-05 -4.8716137e-05 -330.07775 0 136200 -330.07775 -330.07775 -7.366342e-06 -1.5771665e-05 -8.4187885e-06 2.0914278e-06 -330.07775 0 136260 -330.07775 -330.07775 -3.3546642e-07 4.027402e-07 -1.3488383e-06 -6.0301122e-08 -330.07775 0 Loop time of 1.05758 on 1 procs for 1041 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 = -330.067266221 -330.077753158 -330.077753158 Force two-norm initial, final = 1.51451 1.75716e-09 Force max component initial, final = 1.46047 1.67268e-09 Final line search alpha, max atom move = 1 1.67268e-09 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85288 | 0.85288 | 0.85288 | 0.0 | 80.64 Neigh | 0.075789 | 0.075789 | 0.075789 | 0.0 | 7.17 Comm | 0.037133 | 0.037133 | 0.037133 | 0.0 | 3.51 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.09 Other | | 0.09064 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 136260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136260 -330.16927 -330.16927 -419.51281 -65.434593 -9.2308328 -1183.873 -330.16927 0 136300 -330.18017 -330.18017 84.468459 147.01396 16.304368 90.087046 -330.18017 0 136400 -330.18054 -330.18054 2.1041112 3.4741135 -0.22750695 3.0657272 -330.18054 0 136500 -330.18055 -330.18055 -2.141216 -3.9850579 -0.4658956 -1.9726945 -330.18055 0 136600 -330.18055 -330.18055 0.39643961 -0.57227147 1.9789294 -0.21733911 -330.18055 0 136700 -330.18055 -330.18055 0.041372952 0.0086916783 0.094160773 0.021266406 -330.18055 0 136800 -330.18055 -330.18055 0.012242079 -0.029056844 0.052228087 0.013554995 -330.18055 0 136900 -330.18055 -330.18055 0.0014040969 -0.0017632757 0.003224501 0.0027510655 -330.18055 0 137000 -330.18055 -330.18055 -3.7542349e-06 -2.8150324e-05 2.0496748e-05 -3.6091295e-06 -330.18055 0 137088 -330.18055 -330.18055 8.2872094e-09 7.1766003e-09 1.0591965e-08 7.0930629e-09 -330.18055 0 Loop time of 0.847389 on 1 procs for 828 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 = -330.169267549 -330.180548419 -330.180548419 Force two-norm initial, final = 1.52645 2.17886e-11 Force max component initial, final = 1.4681 1.313e-11 Final line search alpha, max atom move = 1 1.313e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69239 | 0.69239 | 0.69239 | 0.0 | 81.71 Neigh | 0.035543 | 0.035543 | 0.035543 | 0.0 | 4.19 Comm | 0.032287 | 0.032287 | 0.032287 | 0.0 | 3.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.09 Other | | 0.08626 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 105 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 : 137088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137088 -330.27119 -330.27119 -403.37742 -92.975519 21.28031 -1138.4371 -330.27119 0 137100 -330.28115 -330.28115 105.19779 356.90921 -114.9266 73.61075 -330.28115 0 137200 -330.28237 -330.28237 -18.046625 -8.0410273 -32.995052 -13.103794 -330.28237 0 137300 -330.2824 -330.2824 -0.90019885 -4.6064194 -1.2116992 3.1175221 -330.2824 0 137400 -330.2824 -330.2824 -1.3057782 -3.3763124 -0.006363085 -0.53465904 -330.2824 0 137500 -330.2824 -330.2824 0.014656988 0.017307773 -0.00011983416 0.026783025 -330.2824 0 137582 -330.2824 -330.2824 0.020277347 0.04138357 0.0075536282 0.011894843 -330.2824 0 Loop time of 0.566411 on 1 procs for 494 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.27119474 -330.28239962 -330.28239962 Force two-norm initial, final = 1.47289 7.50747e-05 Force max component initial, final = 1.41125 5.12727e-05 Final line search alpha, max atom move = 1 5.12727e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40699 | 0.40699 | 0.40699 | 0.0 | 71.85 Neigh | 0.04179 | 0.04179 | 0.04179 | 0.0 | 7.38 Comm | 0.041482 | 0.041482 | 0.041482 | 0.0 | 7.32 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.08 Other | | 0.07562 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137582 -330.36556 -330.36556 -365.08973 -128.40559 60.000638 -1026.8642 -330.36556 0 137600 -330.37467 -330.37467 -231.05272 -110.94777 -384.21592 -197.99447 -330.37467 0 137700 -330.37546 -330.37546 11.230508 -15.206399 16.250769 32.647154 -330.37546 0 137800 -330.37551 -330.37551 -1.5454188 -1.8711154 -3.0252299 0.26008878 -330.37551 0 137900 -330.37551 -330.37551 -1.3785623 -1.2172647 -0.67340383 -2.2450184 -330.37551 0 138000 -330.37551 -330.37551 -0.14001532 0.50139825 -1.110754 0.18930979 -330.37551 0 138100 -330.37551 -330.37551 -0.023096454 0.0339533 0.056507291 -0.15974995 -330.37551 0 138200 -330.37551 -330.37551 -7.6875316e-06 0.00060049277 -4.1519931e-05 -0.00058203543 -330.37551 0 138300 -330.37551 -330.37551 -4.7140062e-05 -4.3912952e-05 -4.2996791e-05 -5.4510442e-05 -330.37551 0 138400 -330.37551 -330.37551 -5.0661778e-10 9.1568935e-09 -2.0298691e-08 9.6219439e-09 -330.37551 0 138469 -330.37551 -330.37551 7.1145817e-09 8.9437676e-09 2.4991259e-09 9.9008515e-09 -330.37551 0 Loop time of 0.975046 on 1 procs for 887 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 = -330.365557077 -330.375514536 -330.375514536 Force two-norm initial, final = 1.33783 1.75048e-11 Force max component initial, final = 1.27251 1.2273e-11 Final line search alpha, max atom move = 1 1.2273e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74053 | 0.74053 | 0.74053 | 0.0 | 75.95 Neigh | 0.096826 | 0.096826 | 0.096826 | 0.0 | 9.93 Comm | 0.040189 | 0.040189 | 0.040189 | 0.0 | 4.12 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.10 Other | | 0.09638 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138469 -330.444 -330.444 -295.88892 -164.30678 101.63605 -824.99602 -330.444 0 138500 -330.45087 -330.45087 42.339375 71.592277 22.95579 32.470059 -330.45087 0 138600 -330.45127 -330.45127 -5.786945 -3.2167638 -20.515326 6.3712547 -330.45127 0 138700 -330.45128 -330.45128 0.11678317 0.80767354 -0.28508509 -0.17223894 -330.45128 0 138800 -330.45128 -330.45128 0.079873505 0.07364758 -0.19891793 0.36489087 -330.45128 0 138900 -330.45128 -330.45128 -0.16340319 -0.20280066 -0.13648122 -0.15092769 -330.45128 0 139000 -330.45128 -330.45128 -0.41407542 -0.34940659 -0.55414801 -0.33867165 -330.45128 0 139100 -330.45128 -330.45128 -0.031834567 -0.02469501 -0.037922397 -0.032886296 -330.45128 0 139200 -330.45128 -330.45128 0.026121992 0.072790789 -0.036264448 0.041839634 -330.45128 0 139300 -330.45128 -330.45128 -7.0377551e-07 3.911409e-07 -1.5990017e-06 -9.034657e-07 -330.45128 0 139400 -330.45128 -330.45128 -3.6137304e-09 2.3534905e-09 -4.3337156e-09 -8.8609661e-09 -330.45128 0 139464 -330.45128 -330.45128 2.1706063e-08 2.2183205e-08 2.7095584e-08 1.58394e-08 -330.45128 0 Loop time of 1.09143 on 1 procs for 995 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443995401 -330.45128267 -330.45128267 Force two-norm initial, final = 1.09379 5.18231e-11 Force max component initial, final = 1.02205 3.35519e-11 Final line search alpha, max atom move = 1 3.35519e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85512 | 0.85512 | 0.85512 | 0.0 | 78.35 Neigh | 0.05753 | 0.05753 | 0.05753 | 0.0 | 5.27 Comm | 0.079424 | 0.079424 | 0.079424 | 0.0 | 7.28 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.10 Other | | 0.09807 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 109 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 : 139464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139464 -330.499 -330.499 -183.57431 -177.82944 142.94177 -515.83524 -330.499 0 139500 -330.50221 -330.50221 9.1605572 -15.668266 22.84783 20.302107 -330.50221 0 139600 -330.50241 -330.50241 5.1033012 -4.9310792 15.085675 5.1553075 -330.50241 0 139700 -330.50242 -330.50242 -0.55058273 0.36902173 -1.1134321 -0.90733781 -330.50242 0 139800 -330.50242 -330.50242 -0.69047992 -0.20680388 0.35927276 -2.2239086 -330.50242 0 139900 -330.50242 -330.50242 0.6158185 0.86783814 0.52602397 0.45359338 -330.50242 0 140000 -330.50242 -330.50242 0.062441211 0.10244872 0.042014882 0.04286003 -330.50242 0 140100 -330.50242 -330.50242 0.0040334636 0.0041815271 0.0043436192 0.0035752444 -330.50242 0 140101 -330.50242 -330.50242 -0.0014240763 0.0022196091 -0.0079610252 0.0014691872 -330.50242 0 Loop time of 0.643085 on 1 procs for 637 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 = -330.499002013 -330.502416851 -330.502416851 Force two-norm initial, final = 0.726503 1.17691e-05 Force max component initial, final = 0.638882 9.85559e-06 Final line search alpha, max atom move = 1 9.85559e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52111 | 0.52111 | 0.52111 | 0.0 | 81.03 Neigh | 0.046553 | 0.046553 | 0.046553 | 0.0 | 7.24 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 2.35 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.09 Other | | 0.05964 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 82 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 : 140101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140101 -330.52662 -330.52662 -62.001445 -174.13404 178.81034 -190.68064 -330.52662 0 140200 -330.52722 -330.52722 2.0166507 4.2261867 -0.86323281 2.6869983 -330.52722 0 140300 -330.52722 -330.52722 -0.18051387 -0.32792412 0.49407777 -0.70769525 -330.52722 0 140400 -330.52722 -330.52722 0.0066603791 -0.025225379 0.037339039 0.0078674772 -330.52722 0 140500 -330.52722 -330.52722 0.019867182 0.016431583 0.01872375 0.024446213 -330.52722 0 140524 -330.52722 -330.52722 -0.0033920615 -0.0026889605 -0.0038518483 -0.0036353756 -330.52722 0 Loop time of 0.308437 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526619133 -330.527223175 -330.527223175 Force two-norm initial, final = 0.397157 7.85996e-06 Force max component initial, final = 0.236124 4.76818e-06 Final line search alpha, max atom move = 1 4.76818e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25299 | 0.25299 | 0.25299 | 0.0 | 82.02 Neigh | 0.018126 | 0.018126 | 0.018126 | 0.0 | 5.88 Comm | 0.0096705 | 0.0096705 | 0.0096705 | 0.0 | 3.14 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.12 Other | | 0.02721 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 140524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140524 -330.52878 -330.52878 10.155065 -195.1882 206.77503 18.878366 -330.52878 0 140600 -330.52888 -330.52888 0.37165146 -0.35950757 0.81907727 0.6553847 -330.52888 0 140700 -330.52888 -330.52888 -0.14957855 -0.14614046 -0.10531332 -0.19728186 -330.52888 0 140800 -330.52888 -330.52888 0.010344155 0.011315803 -0.0027458635 0.022462527 -330.52888 0 140900 -330.52888 -330.52888 -0.015940124 -0.0086801395 -0.02444926 -0.014690973 -330.52888 0 141000 -330.52888 -330.52888 -0.0016913765 -0.0013753712 -0.0018240848 -0.0018746736 -330.52888 0 141100 -330.52888 -330.52888 -2.336834e-05 -1.9803718e-06 -1.5328425e-05 -5.2796223e-05 -330.52888 0 141200 -330.52888 -330.52888 -3.8058944e-08 1.8494121e-07 -5.700618e-09 -2.9341743e-07 -330.52888 0 141300 -330.52888 -330.52888 7.1644991e-08 -1.3976805e-07 1.6740211e-07 1.8730091e-07 -330.52888 0 141357 -330.52888 -330.52888 -5.6628662e-09 -6.3915863e-09 -1.6158693e-08 5.5616807e-09 -330.52888 0 Loop time of 0.793559 on 1 procs for 833 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 = -330.528775855 -330.52888062 -330.52888062 Force two-norm initial, final = 0.353557 2.39373e-11 Force max component initial, final = 0.256038 2.0003e-11 Final line search alpha, max atom move = 1 2.0003e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71277 | 0.71277 | 0.71277 | 0.0 | 89.82 Neigh | 0.0048592 | 0.0048592 | 0.0048592 | 0.0 | 0.61 Comm | 0.01766 | 0.01766 | 0.01766 | 0.0 | 2.23 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.09 Other | | 0.05738 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 141357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141357 -330.50476 -330.50476 90.00066 20.670119 -0.9238827 250.25574 -330.50476 0 141400 -330.5054 -330.5054 16.119333 35.595862 9.6849178 3.0772189 -330.5054 0 141500 -330.50541 -330.50541 1.5609781 -0.55383348 3.1342754 2.1024925 -330.50541 0 141600 -330.50542 -330.50542 1.0997484 1.1159558 0.68601263 1.4972766 -330.50542 0 141700 -330.50542 -330.50542 0.25352845 0.31623622 0.18863879 0.25571033 -330.50542 0 141800 -330.50542 -330.50542 0.0412038 0.12649715 -0.25065587 0.24777012 -330.50542 0 141900 -330.50542 -330.50542 0.01111781 0.023264333 -0.0025730303 0.012662126 -330.50542 0 142000 -330.50542 -330.50542 0.0030282729 0.0031909082 0.0026482266 0.0032456839 -330.50542 0 142100 -330.50542 -330.50542 0.00055798941 0.00073089664 0.00038735637 0.00055571522 -330.50542 0 142200 -330.50542 -330.50542 2.0668147e-07 -2.9188097e-07 5.2548793e-07 3.8643745e-07 -330.50542 0 142275 -330.50542 -330.50542 4.9546175e-09 4.5276301e-09 4.6701189e-09 5.6661034e-09 -330.50542 0 Loop time of 0.685318 on 1 procs for 918 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 = -330.504756036 -330.505417283 -330.505417283 Force two-norm initial, final = 0.326165 1.21767e-11 Force max component initial, final = 0.30988 7.0154e-12 Final line search alpha, max atom move = 1 7.0154e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58237 | 0.58237 | 0.58237 | 0.0 | 84.98 Neigh | 0.018164 | 0.018164 | 0.018164 | 0.0 | 2.65 Comm | 0.020541 | 0.020541 | 0.020541 | 0.0 | 3.00 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.06326 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 142275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142275 -330.48136 -330.48136 137.04552 -193.36488 248.42492 356.07653 -330.48136 0 142300 -330.4825 -330.4825 19.823136 29.179039 10.10151 20.18886 -330.4825 0 142400 -330.48258 -330.48258 -1.0924037 -3.1256324 -5.4480281 5.2964493 -330.48258 0 142500 -330.48258 -330.48258 -0.24981744 -0.11393039 -0.20661205 -0.42890989 -330.48258 0 142600 -330.48258 -330.48258 -0.26896543 -0.34130834 -0.2924527 -0.17313524 -330.48258 0 142700 -330.48258 -330.48258 5.1366795e-05 0.00039650619 -7.6101424e-05 -0.00016630437 -330.48258 0 142800 -330.48258 -330.48258 2.0772346e-05 1.2842727e-05 2.1336494e-05 2.8137818e-05 -330.48258 0 142900 -330.48258 -330.48258 -3.1158185e-08 -3.9653593e-08 -1.1403096e-08 -4.2417866e-08 -330.48258 0 142945 -330.48258 -330.48258 1.1201914e-08 8.1654203e-09 1.4727923e-08 1.0712397e-08 -330.48258 0 Loop time of 0.677957 on 1 procs for 670 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 = -330.481356156 -330.482581827 -330.482581827 Force two-norm initial, final = 0.603911 2.5507e-11 Force max component initial, final = 0.440943 1.82357e-11 Final line search alpha, max atom move = 1 1.82357e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56862 | 0.56862 | 0.56862 | 0.0 | 83.87 Neigh | 0.013874 | 0.013874 | 0.013874 | 0.0 | 2.05 Comm | 0.014879 | 0.014879 | 0.014879 | 0.0 | 2.19 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.09 Other | | 0.07985 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 142945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142945 -330.44505 -330.44505 173.2318 -198.79936 248.77801 469.71674 -330.44505 0 143000 -330.44694 -330.44694 -18.903468 -14.248649 -32.112447 -10.349306 -330.44694 0 143100 -330.44699 -330.44699 -1.5343458 -4.4005201 -1.65114 1.4486228 -330.44699 0 143200 -330.44699 -330.44699 -0.5833615 -0.80373053 -0.39493919 -0.55141479 -330.44699 0 143300 -330.44699 -330.44699 -0.1109966 -0.10527267 -0.11419997 -0.11351717 -330.44699 0 143400 -330.44699 -330.44699 0.0011906935 -0.050476244 0.054108065 -5.9740712e-05 -330.44699 0 143500 -330.44699 -330.44699 0.0013635903 -0.0064371876 0.0051907595 0.0053371991 -330.44699 0 143600 -330.44699 -330.44699 -4.5218038e-05 0.0010658426 -0.0010750665 -0.00012643021 -330.44699 0 143700 -330.44699 -330.44699 7.588909e-06 7.5827915e-05 7.4752861e-05 -0.00012781405 -330.44699 0 143800 -330.44699 -330.44699 3.9927941e-08 1.2637393e-07 -1.8867805e-08 1.2277693e-08 -330.44699 0 143839 -330.44699 -330.44699 5.6941427e-10 -4.3197707e-09 -1.014348e-08 1.6171493e-08 -330.44699 0 Loop time of 1.16022 on 1 procs for 894 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 = -330.445049714 -330.446989563 -330.446989563 Force two-norm initial, final = 0.72483 2.7398e-11 Force max component initial, final = 0.581723 2.00249e-11 Final line search alpha, max atom move = 1 2.00249e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93619 | 0.93619 | 0.93619 | 0.0 | 80.69 Neigh | 0.054221 | 0.054221 | 0.054221 | 0.0 | 4.67 Comm | 0.071151 | 0.071151 | 0.071151 | 0.0 | 6.13 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.08 Other | | 0.09757 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 143839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143839 -330.40303 -330.40303 178.751 -188.60551 227.41879 497.4397 -330.40303 0 143900 -330.40507 -330.40507 -2.0333794 2.1548463 -3.1826483 -5.072336 -330.40507 0 144000 -330.40511 -330.40511 2.0418264 3.3694295 1.8763622 0.87968745 -330.40511 0 144100 -330.40511 -330.40511 0.29338432 0.40811512 0.45727458 0.014763267 -330.40511 0 144200 -330.40511 -330.40511 -0.6338523 -1.4432394 -0.86861432 0.41029684 -330.40511 0 144300 -330.40511 -330.40511 -0.10379756 -0.15638368 -0.065514926 -0.089494087 -330.40511 0 144400 -330.40511 -330.40511 -0.0085257469 -0.0093554872 -0.0092288751 -0.0069928784 -330.40511 0 144500 -330.40511 -330.40511 -0.00091910817 -0.0010683661 -0.00091005203 -0.00077890642 -330.40511 0 144571 -330.40511 -330.40511 -9.4996535e-06 0.00015465526 -0.00017612893 -7.0252946e-06 -330.40511 0 Loop time of 0.933933 on 1 procs for 732 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 = -330.403032768 -330.405109998 -330.405109998 Force two-norm initial, final = 0.740596 3.65512e-07 Force max component initial, final = 0.616127 2.18146e-07 Final line search alpha, max atom move = 1 2.18146e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76632 | 0.76632 | 0.76632 | 0.0 | 82.05 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 2.42 Comm | 0.030885 | 0.030885 | 0.030885 | 0.0 | 3.31 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.08 Other | | 0.1133 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 144571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144571 -330.36069 -330.36069 168.71698 -156.66553 194.68414 468.13232 -330.36069 0 144600 -330.36239 -330.36239 -15.991486 -28.247884 -41.247005 21.52043 -330.36239 0 144700 -330.36248 -330.36248 -5.680749 -17.857461 0.46015931 0.35505482 -330.36248 0 144800 -330.36249 -330.36249 -0.023593272 -0.080048068 -0.082181024 0.091449278 -330.36249 0 144900 -330.36249 -330.36249 -0.061762552 -0.083955748 0.014099648 -0.11543156 -330.36249 0 145000 -330.36249 -330.36249 -0.00025866319 -0.016187634 0.0054103832 0.010001261 -330.36249 0 145100 -330.36249 -330.36249 -2.7978833e-05 -0.00016768174 0.00056749185 -0.0004837466 -330.36249 0 145200 -330.36249 -330.36249 6.2843734e-07 4.7253613e-06 -9.4985713e-06 6.658522e-06 -330.36249 0 145300 -330.36249 -330.36249 -5.3743091e-09 -7.5281467e-08 1.9063893e-09 5.7252151e-08 -330.36249 0 145385 -330.36249 -330.36249 1.9861699e-09 5.2885401e-09 2.9808161e-09 -2.3108466e-09 -330.36249 0 Loop time of 0.964738 on 1 procs for 814 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360693067 -330.362487153 -330.362487153 Force two-norm initial, final = 0.680364 9.44243e-12 Force max component initial, final = 0.579895 6.55338e-12 Final line search alpha, max atom move = 1 6.55338e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79665 | 0.79665 | 0.79665 | 0.0 | 82.58 Neigh | 0.041138 | 0.041138 | 0.041138 | 0.0 | 4.26 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.25 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.1042 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 109 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 : 145385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145385 -330.32237 -330.32237 152.62709 -99.845898 156.62224 401.10492 -330.32237 0 145400 -330.32354 -330.32354 28.611374 51.525606 30.24877 4.059747 -330.32354 0 145500 -330.32368 -330.32368 -0.92042183 -0.52265864 -1.5300552 -0.70855162 -330.32368 0 145600 -330.32368 -330.32368 -0.35170652 -0.094353538 -0.086147171 -0.87461885 -330.32368 0 145700 -330.32368 -330.32368 -0.31912178 -0.0023599263 -0.52677832 -0.42822709 -330.32368 0 145800 -330.32368 -330.32368 -0.085944075 -0.076399371 -0.070331902 -0.11110095 -330.32368 0 145900 -330.32368 -330.32368 -0.0010769232 -0.0098623348 0.005027011 0.0016045542 -330.32368 0 146000 -330.32368 -330.32368 0.00033227633 0.00031533112 0.00041511387 0.00026638401 -330.32368 0 146100 -330.32368 -330.32368 -6.2872615e-09 -3.387748e-08 2.9703722e-08 -1.4688026e-08 -330.32368 0 146193 -330.32368 -330.32368 -3.4842214e-09 -8.7821919e-09 -4.0231094e-10 -1.2681612e-09 -330.32368 0 Loop time of 0.828334 on 1 procs for 808 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.322371775 -330.323679451 -330.323679451 Force two-norm initial, final = 0.567987 1.16593e-11 Force max component initial, final = 0.496922 1.08829e-11 Final line search alpha, max atom move = 1 1.08829e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66631 | 0.66631 | 0.66631 | 0.0 | 80.44 Neigh | 0.017452 | 0.017452 | 0.017452 | 0.0 | 2.11 Comm | 0.03315 | 0.03315 | 0.03315 | 0.0 | 4.00 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.10 Other | | 0.1104 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 146193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146193 -330.29156 -330.29156 130.37081 -31.824215 115.13896 307.79768 -330.29156 0 146200 -330.29212 -330.29212 -9.9969797 -0.22233426 1.6805504 -31.449155 -330.29212 0 146300 -330.29234 -330.29234 1.5284632 2.7725996 -0.046596251 1.8593864 -330.29234 0 146400 -330.29234 -330.29234 -0.39813002 -0.46734335 -0.66135762 -0.065689085 -330.29234 0 146500 -330.29234 -330.29234 -0.00041131481 -0.0022104309 0.0030060931 -0.0020296066 -330.29234 0 146599 -330.29234 -330.29234 -3.384915e-05 0.00016140897 -0.00025703858 -5.917842e-06 -330.29234 0 Loop time of 0.491696 on 1 procs for 406 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 = -330.291561351 -330.292343872 -330.292343872 Force two-norm initial, final = 0.425507 4.95344e-07 Force max component initial, final = 0.381366 3.18499e-07 Final line search alpha, max atom move = 1 3.18499e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38023 | 0.38023 | 0.38023 | 0.0 | 77.33 Neigh | 0.02027 | 0.02027 | 0.02027 | 0.0 | 4.12 Comm | 0.011368 | 0.011368 | 0.011368 | 0.0 | 2.31 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.07933 | | | 16.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 146599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146599 -330.27068 -330.27068 91.33053 12.68159 69.480007 191.82999 -330.27068 0 146600 -330.2707 -330.2707 -51.577628 -94.461839 -60.350816 0.079769921 -330.2707 0 146700 -330.27101 -330.27101 -0.028150527 0.27711386 -0.89456667 0.53300123 -330.27101 0 146800 -330.27101 -330.27101 -0.10182582 -1.1132752 -0.0048884497 0.81268615 -330.27101 0 146900 -330.27101 -330.27101 0.09415248 -0.15488051 0.079755633 0.35758232 -330.27101 0 146983 -330.27101 -330.27101 -0.00051351248 0.030276843 -0.061403016 0.029585636 -330.27101 0 Loop time of 0.321394 on 1 procs for 384 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270683576 -330.271009857 -330.271009857 Force two-norm initial, final = 0.264431 0.000102328 Force max component initial, final = 0.237703 7.60925e-05 Final line search alpha, max atom move = 1 7.60925e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27014 | 0.27014 | 0.27014 | 0.0 | 84.05 Neigh | 0.010853 | 0.010853 | 0.010853 | 0.0 | 3.38 Comm | 0.0095751 | 0.0095751 | 0.0095751 | 0.0 | 2.98 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.12 Other | | 0.03038 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 146983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146983 -330.26087 -330.26087 29.170722 9.8841053 19.968073 57.659987 -330.26087 0 147000 -330.26091 -330.26091 -1.2109638 -0.52275899 -1.9285593 -1.1815732 -330.26091 0 147100 -330.26092 -330.26092 -0.27437091 -0.23897981 -0.20324583 -0.38088709 -330.26092 0 147200 -330.26092 -330.26092 -0.61499487 -1.5047136 0.14862739 -0.48889843 -330.26092 0 147300 -330.26092 -330.26092 -0.07719667 -0.044859079 -0.088981497 -0.097749434 -330.26092 0 147400 -330.26092 -330.26092 0.014740996 0.031917869 0.020761098 -0.0084559787 -330.26092 0 147500 -330.26092 -330.26092 0.00088371559 0.0026736141 -0.0021749541 0.0021524868 -330.26092 0 147600 -330.26092 -330.26092 1.4665771e-05 3.531549e-05 5.4576239e-05 -4.5894415e-05 -330.26092 0 147674 -330.26092 -330.26092 8.6233267e-06 -1.1669605e-07 -1.2529554e-05 3.8516231e-05 -330.26092 0 Loop time of 0.964618 on 1 procs for 691 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 = -330.260868803 -330.260917996 -330.260917996 Force two-norm initial, final = 0.0823122 5.28175e-08 Force max component initial, final = 0.0714537 4.77305e-08 Final line search alpha, max atom move = 1 4.77305e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82604 | 0.82604 | 0.82604 | 0.0 | 85.63 Neigh | 0.0085766 | 0.0085766 | 0.0085766 | 0.0 | 0.89 Comm | 0.048005 | 0.048005 | 0.048005 | 0.0 | 4.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.07 Other | | 0.08117 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 147674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147674 -330.26237 -330.26237 -44.554336 -20.623493 -30.380208 -82.659309 -330.26237 0 147700 -330.26242 -330.26242 -0.15185738 3.0580586 -2.5087019 -1.0049289 -330.26242 0 147800 -330.26242 -330.26242 -0.093257739 0.16038137 3.1072945 -3.5474491 -330.26242 0 147900 -330.26242 -330.26242 0.62892177 1.1201859 0.515254 0.25132538 -330.26242 0 148000 -330.26242 -330.26242 0.24973723 0.58861371 -0.31072024 0.47131822 -330.26242 0 148100 -330.26242 -330.26242 0.059297558 0.067543491 0.024183288 0.086165896 -330.26242 0 148200 -330.26242 -330.26242 -0.030251642 -0.014164297 -0.0304401 -0.04615053 -330.26242 0 148300 -330.26242 -330.26242 0.003991619 0.0045861526 0.0034438102 0.0039448942 -330.26242 0 148400 -330.26242 -330.26242 4.4178634e-06 -8.7080015e-06 -6.9260973e-06 2.8887689e-05 -330.26242 0 148500 -330.26242 -330.26242 -4.2317723e-08 -1.4869661e-08 -8.7963073e-08 -2.4120435e-08 -330.26242 0 148570 -330.26242 -330.26242 -4.1276913e-09 -6.1802177e-09 4.2774919e-09 -1.0480348e-08 -330.26242 0 Loop time of 0.911767 on 1 procs for 896 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 = -330.262366883 -330.262419371 -330.262419371 Force two-norm initial, final = 0.115454 2.01208e-11 Force max component initial, final = 0.102436 1.29878e-11 Final line search alpha, max atom move = 1 1.29878e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80382 | 0.80382 | 0.80382 | 0.0 | 88.16 Neigh | 0.01105 | 0.01105 | 0.01105 | 0.0 | 1.21 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 2.15 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.08 Other | | 0.07636 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148570 -330.27504 -330.27504 -107.41803 -30.978449 -78.134522 -213.14112 -330.27504 0 148600 -330.27536 -330.27536 -2.7223214 -1.806429 -2.8022309 -3.5583044 -330.27536 0 148700 -330.27538 -330.27538 -0.37425992 -0.33738137 -0.12503682 -0.66036159 -330.27538 0 148800 -330.27538 -330.27538 0.0091814043 -0.49290064 0.0043914603 0.5160534 -330.27538 0 148900 -330.27538 -330.27538 0.021160682 0.00019815022 0.033139803 0.030144092 -330.27538 0 149000 -330.27538 -330.27538 1.7563364e-06 -5.5922323e-05 7.8716203e-05 -1.7524871e-05 -330.27538 0 149100 -330.27538 -330.27538 7.581213e-08 4.9069829e-08 4.9743141e-08 1.2862342e-07 -330.27538 0 149200 -330.27538 -330.27538 -3.1206395e-08 3.2090333e-08 -1.0648587e-07 -1.9223649e-08 -330.27538 0 149205 -330.27538 -330.27538 -1.0515552e-08 -9.617276e-09 -1.221622e-08 -9.7131586e-09 -330.27538 0 Loop time of 0.495762 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275039885 -330.275377529 -330.275377529 Force two-norm initial, final = 0.292885 2.52202e-11 Force max component initial, final = 0.264126 1.51369e-11 Final line search alpha, max atom move = 1 1.51369e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42126 | 0.42126 | 0.42126 | 0.0 | 84.97 Neigh | 0.013162 | 0.013162 | 0.013162 | 0.0 | 2.65 Comm | 0.014502 | 0.014502 | 0.014502 | 0.0 | 2.93 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04611 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 149205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149205 -330.29809 -330.29809 -147.29059 3.4948906 -120.85858 -324.50808 -330.29809 0 149300 -330.29889 -330.29889 -12.517823 -25.618746 -14.328936 2.3942121 -330.29889 0 149400 -330.2989 -330.2989 0.31491093 -1.347762 1.0962987 1.1961961 -330.2989 0 149500 -330.2989 -330.2989 0.13395164 0.33755551 -0.06914663 0.13344605 -330.2989 0 149592 -330.2989 -330.2989 0.0079976576 0.0067862525 -2.7628444e-05 0.017234349 -330.2989 0 Loop time of 0.385689 on 1 procs for 387 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 = -330.29809237 -330.298901564 -330.298901564 Force two-norm initial, final = 0.443204 2.61143e-05 Force max component initial, final = 0.402097 2.13557e-05 Final line search alpha, max atom move = 1 2.13557e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31159 | 0.31159 | 0.31159 | 0.0 | 80.79 Neigh | 0.034652 | 0.034652 | 0.034652 | 0.0 | 8.98 Comm | 0.01086 | 0.01086 | 0.01086 | 0.0 | 2.82 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.09 Other | | 0.02818 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149592 -330.32961 -330.32961 -170.34673 64.140392 -158.68392 -416.49665 -330.32961 0 149600 -330.33066 -330.33066 -18.559721 -48.746901 5.0792124 -12.011474 -330.33066 0 149700 -330.33097 -330.33097 8.9188533 9.1275033 10.492104 7.1369526 -330.33097 0 149800 -330.33098 -330.33098 0.011814281 0.047497465 0.46781589 -0.47987051 -330.33098 0 149900 -330.33098 -330.33098 -0.11290207 -0.15421968 -0.064594967 -0.11989155 -330.33098 0 150000 -330.33098 -330.33098 1.8839916e-05 -1.7101435e-05 -0.00017591172 0.0002495329 -330.33098 0 150041 -330.33098 -330.33098 -5.1228669e-05 -0.0001109282 -2.5237288e-06 -4.023408e-05 -330.33098 0 Loop time of 0.766084 on 1 procs for 449 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 = -330.329609185 -330.330981948 -330.330981948 Force two-norm initial, final = 0.575736 1.47306e-07 Force max component initial, final = 0.516017 1.37397e-07 Final line search alpha, max atom move = 1 1.37397e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64453 | 0.64453 | 0.64453 | 0.0 | 84.13 Neigh | 0.020455 | 0.020455 | 0.020455 | 0.0 | 2.67 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 4.57 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.07 Other | | 0.06547 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 150041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150041 -330.3667 -330.3667 -188.0382 117.56223 -193.19249 -488.48434 -330.3667 0 150100 -330.36859 -330.36859 1.5220773 6.8918108 2.6763493 -5.0019281 -330.36859 0 150200 -330.36864 -330.36864 -0.035449192 -0.17833431 0.031656695 0.040330041 -330.36864 0 150300 -330.36864 -330.36864 0.11436381 -0.21749188 0.93951151 -0.3789282 -330.36864 0 150400 -330.36864 -330.36864 0.079189542 0.067346158 0.093526724 0.076695743 -330.36864 0 150500 -330.36864 -330.36864 -0.051132615 -0.053576785 0.01760051 -0.11742157 -330.36864 0 150600 -330.36864 -330.36864 -0.00068675295 -0.0068748881 0.00033636149 0.0044782677 -330.36864 0 150700 -330.36864 -330.36864 -0.0002496232 -0.00074745698 -0.00034320588 0.00034179326 -330.36864 0 150717 -330.36864 -330.36864 0.00037606301 0.00053381787 0.00024590976 0.00034846139 -330.36864 0 Loop time of 0.780063 on 1 procs for 676 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 = -330.366701195 -330.368644283 -330.368644283 Force two-norm initial, final = 0.687048 8.7776e-07 Force max component initial, final = 0.605122 6.61036e-07 Final line search alpha, max atom move = 1 6.61036e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60765 | 0.60765 | 0.60765 | 0.0 | 77.90 Neigh | 0.056477 | 0.056477 | 0.056477 | 0.0 | 7.24 Comm | 0.017369 | 0.017369 | 0.017369 | 0.0 | 2.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.08 Other | | 0.09778 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 150717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150717 -330.40573 -330.40573 -200.20332 150.58995 -223.90911 -527.29081 -330.40573 0 150800 -330.40804 -330.40804 -2.5540595 -34.753713 -24.101416 51.19295 -330.40804 0 150900 -330.40808 -330.40808 -0.65721826 -1.5680595 -0.31635037 -0.087244871 -330.40808 0 151000 -330.40808 -330.40808 0.36801513 0.67056893 1.1736203 -0.74014386 -330.40808 0 151100 -330.40808 -330.40808 0.11899371 0.065404832 0.19893082 0.09264547 -330.40808 0 151200 -330.40808 -330.40808 0.019995894 0.058776694 -0.0023166425 0.0035276317 -330.40808 0 151300 -330.40808 -330.40808 0.0010973121 0.00036813888 0.0054863637 -0.0025625664 -330.40808 0 151400 -330.40808 -330.40808 0.00014642284 0.00027097325 0.00034204995 -0.00017375467 -330.40808 0 151500 -330.40808 -330.40808 -2.3509226e-06 -9.2557654e-06 -8.0855274e-06 1.0288525e-05 -330.40808 0 151558 -330.40808 -330.40808 -7.8399377e-08 -6.0048079e-08 -1.0388053e-07 -7.1269519e-08 -330.40808 0 Loop time of 0.886322 on 1 procs for 841 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 = -330.40572802 -330.408076978 -330.408076978 Force two-norm initial, final = 0.754807 1.73644e-10 Force max component initial, final = 0.653094 1.28659e-10 Final line search alpha, max atom move = 1 1.28659e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71848 | 0.71848 | 0.71848 | 0.0 | 81.06 Neigh | 0.082209 | 0.082209 | 0.082209 | 0.0 | 9.28 Comm | 0.021014 | 0.021014 | 0.021014 | 0.0 | 2.37 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.09 Other | | 0.06366 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 151558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151558 -330.44188 -330.44188 -194.24053 170.23294 -246.51374 -506.44079 -330.44188 0 151600 -330.4441 -330.4441 -41.082649 -62.905544 -66.136792 5.7943894 -330.4441 0 151700 -330.44418 -330.44418 0.74236501 0.43977149 1.0297611 0.75756246 -330.44418 0 151800 -330.44419 -330.44419 0.39092956 0.23893045 0.6517854 0.28207282 -330.44419 0 151900 -330.44419 -330.44419 0.010992698 0.0068132711 0.01684852 0.0093163022 -330.44419 0 152000 -330.44419 -330.44419 -2.141663e-07 2.625747e-06 -6.6618743e-07 -2.6020584e-06 -330.44419 0 152093 -330.44419 -330.44419 -1.3877126e-07 -1.3572544e-07 -1.45598e-07 -1.3499035e-07 -330.44419 0 Loop time of 0.422694 on 1 procs for 535 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 = -330.441879448 -330.444185979 -330.444185979 Force two-norm initial, final = 0.748572 3.68988e-10 Force max component initial, final = 0.627165 1.80306e-10 Final line search alpha, max atom move = 1 1.80306e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3399 | 0.3399 | 0.3399 | 0.0 | 80.41 Neigh | 0.033289 | 0.033289 | 0.033289 | 0.0 | 7.88 Comm | 0.012431 | 0.012431 | 0.012431 | 0.0 | 2.94 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.03652 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 152093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152093 -330.46853 -330.46853 -154.4486 184.85018 -253.49459 -394.70139 -330.46853 0 152100 -330.46968 -330.46968 -25.58155 -11.899484 -90.857924 26.012758 -330.46968 0 152200 -330.47012 -330.47012 -5.5381393 3.8894658 -10.547277 -9.9566068 -330.47012 0 152300 -330.47013 -330.47013 1.2724698 1.1359476 1.8804555 0.80100635 -330.47013 0 152400 -330.47013 -330.47013 -0.51225764 -0.32688751 -0.59031239 -0.61957303 -330.47013 0 152500 -330.47013 -330.47013 0.57399302 0.77465092 0.40804218 0.53928595 -330.47013 0 152600 -330.47013 -330.47013 0.0050907686 0.0068881987 0.0051977888 0.0031863183 -330.47013 0 152700 -330.47013 -330.47013 1.8423156e-06 2.1945411e-06 2.1275682e-06 1.2048375e-06 -330.47013 0 152800 -330.47013 -330.47013 -1.9212665e-09 4.875026e-08 1.0818687e-07 -1.6270093e-07 -330.47013 0 152812 -330.47013 -330.47013 9.6465634e-09 8.4642819e-09 1.4988394e-08 5.4870146e-09 -330.47013 0 Loop time of 0.687011 on 1 procs for 719 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 = -330.468529601 -330.470126509 -330.470126509 Force two-norm initial, final = 0.639335 3.63834e-11 Force max component initial, final = 0.488708 1.85598e-11 Final line search alpha, max atom move = 1 1.85598e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57901 | 0.57901 | 0.57901 | 0.0 | 84.28 Neigh | 0.037784 | 0.037784 | 0.037784 | 0.0 | 5.50 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 2.62 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.10 Other | | 0.05138 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152812 -330.4777 -330.4777 -68.511261 197.49045 -235.50423 -167.52 -330.4777 0 152900 -330.47817 -330.47817 -8.2620522 -3.7723503 -4.4960584 -16.517748 -330.47817 0 153000 -330.47818 -330.47818 -2.1344999 -1.5028952 -0.16958857 -4.731016 -330.47818 0 153100 -330.47818 -330.47818 0.0049750392 -0.21999615 0.47476159 -0.23984031 -330.47818 0 153200 -330.47818 -330.47818 -1.1366043 -2.3758422 -0.97265144 -0.061319372 -330.47818 0 153300 -330.47818 -330.47818 0.0016666777 -0.0067724502 -0.0077454147 0.019517898 -330.47818 0 153304 -330.47818 -330.47818 0.0089398961 0.0093493374 0.018970125 -0.0014997741 -330.47818 0 Loop time of 0.861067 on 1 procs for 492 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 = -330.477698643 -330.478184742 -330.478184742 Force two-norm initial, final = 0.438916 4.37676e-05 Force max component initial, final = 0.291555 2.34899e-05 Final line search alpha, max atom move = 1 2.34899e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65507 | 0.65507 | 0.65507 | 0.0 | 76.08 Neigh | 0.097002 | 0.097002 | 0.097002 | 0.0 | 11.27 Comm | 0.030494 | 0.030494 | 0.030494 | 0.0 | 3.54 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.06 Other | | 0.07788 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153304 -330.46238 -330.46238 74.031015 224.04785 -194.95893 193.00412 -330.46238 0 153400 -330.46289 -330.46289 0.11472982 -0.5915419 -0.37633486 1.3120662 -330.46289 0 153500 -330.4629 -330.4629 -6.986575 -0.79632206 -5.0724353 -15.090968 -330.4629 0 153600 -330.4629 -330.4629 -0.055120015 -0.20557026 0.03924298 0.00096723061 -330.4629 0 153700 -330.4629 -330.4629 0.059368083 0.080742402 0.097202786 0.00015906123 -330.4629 0 153800 -330.4629 -330.4629 -0.0019011354 -0.00080820389 -0.0027437121 -0.0021514902 -330.4629 0 153900 -330.4629 -330.4629 1.4608027e-06 -1.5597631e-06 7.4699887e-08 5.8674714e-06 -330.4629 0 154000 -330.4629 -330.4629 5.8776094e-09 2.6751889e-08 -3.4208095e-09 -5.6982514e-09 -330.4629 0 154088 -330.4629 -330.4629 -2.0114869e-09 -7.5216713e-09 -8.2605362e-09 9.7477468e-09 -330.4629 0 Loop time of 0.84371 on 1 procs for 784 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 = -330.462382729 -330.462903042 -330.462903042 Force two-norm initial, final = 0.444907 1.92201e-11 Force max component initial, final = 0.277353 1.20661e-11 Final line search alpha, max atom move = 1 1.20661e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71145 | 0.71145 | 0.71145 | 0.0 | 84.32 Neigh | 0.021285 | 0.021285 | 0.021285 | 0.0 | 2.52 Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 2.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.09 Other | | 0.09008 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 154088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154088 -330.41708 -330.41708 295.03839 296.69684 -153.05889 741.47723 -330.41708 0 154100 -330.42072 -330.42072 -38.724544 -110.16741 10.995868 -17.00209 -330.42072 0 154200 -330.42138 -330.42138 -9.7958721 9.8955709 -10.721218 -28.561969 -330.42138 0 154300 -330.4214 -330.4214 -2.4214992 -2.2152947 -2.1031 -2.9461031 -330.4214 0 154400 -330.4214 -330.4214 0.09795719 0.10585623 0.040319594 0.14769575 -330.4214 0 154500 -330.4214 -330.4214 -0.011517608 0.020728435 -0.056962588 0.0016813289 -330.4214 0 154600 -330.4214 -330.4214 -0.00012112008 -0.00018723729 -0.0001286504 -4.7472543e-05 -330.4214 0 154700 -330.4214 -330.4214 -2.3830849e-07 -2.5896795e-07 -2.67102e-07 -1.8885551e-07 -330.4214 0 154780 -330.4214 -330.4214 -1.9162982e-08 -1.1737714e-08 -2.865226e-08 -1.7098973e-08 -330.4214 0 Loop time of 0.654331 on 1 procs for 692 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 = -330.417077885 -330.421398934 -330.421398934 Force two-norm initial, final = 1.03942 4.54846e-11 Force max component initial, final = 0.917947 3.549e-11 Final line search alpha, max atom move = 1 3.549e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50769 | 0.50769 | 0.50769 | 0.0 | 77.59 Neigh | 0.049008 | 0.049008 | 0.049008 | 0.0 | 7.49 Comm | 0.032108 | 0.032108 | 0.032108 | 0.0 | 4.91 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.06473 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 154780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154780 -330.34602 -330.34602 440.8291 286.30203 -107.57657 1143.7618 -330.34602 0 154800 -330.35456 -330.35456 -21.877802 21.176297 -46.902467 -39.907236 -330.35456 0 154900 -330.3552 -330.3552 -1.6968388 -2.3524585 -3.3349815 0.59692347 -330.3552 0 155000 -330.35522 -330.35522 0.40652366 0.96207202 0.62789445 -0.37039549 -330.35522 0 155100 -330.35522 -330.35522 0.38510445 0.24020894 1.1524552 -0.23735077 -330.35522 0 155200 -330.35522 -330.35522 0.070827515 0.069376032 0.049799154 0.09330736 -330.35522 0 155300 -330.35522 -330.35522 -0.0019809423 -0.0089946538 -0.0046120065 0.0076638332 -330.35522 0 155400 -330.35522 -330.35522 0.00046481088 0.00030998762 0.00038674608 0.00069769894 -330.35522 0 155500 -330.35522 -330.35522 -8.4946771e-09 -3.8827139e-07 3.0702678e-07 5.5760585e-08 -330.35522 0 155530 -330.35522 -330.35522 -2.8314482e-06 -2.7150118e-06 -3.060773e-06 -2.7185599e-06 -330.35522 0 Loop time of 0.599667 on 1 procs for 750 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 = -330.346020614 -330.35521867 -330.35521867 Force two-norm initial, final = 1.51923 6.15999e-09 Force max component initial, final = 1.41628 3.79211e-09 Final line search alpha, max atom move = 1 3.79211e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48658 | 0.48658 | 0.48658 | 0.0 | 81.14 Neigh | 0.041311 | 0.041311 | 0.041311 | 0.0 | 6.89 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 3.10 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.11 Other | | 0.0524 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 155530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155530 -330.25928 -330.25928 500.87017 217.77757 -60.896519 1345.7295 -330.25928 0 155600 -330.27127 -330.27127 34.225087 23.192408 69.312358 10.170497 -330.27127 0 155700 -330.27141 -330.27141 1.931355 -4.2474096 3.4505902 6.5908844 -330.27141 0 155800 -330.27142 -330.27142 0.59318914 0.88758957 0.17835439 0.71362345 -330.27142 0 155900 -330.27142 -330.27142 0.54586044 -0.13496501 1.0654388 0.70710757 -330.27142 0 156000 -330.27142 -330.27142 0.16861673 0.25456441 0.073133538 0.17815226 -330.27142 0 156100 -330.27142 -330.27142 0.1581511 0.21570905 0.10594538 0.15279888 -330.27142 0 156200 -330.27142 -330.27142 0.1413109 0.024431484 0.24111105 0.15839017 -330.27142 0 156300 -330.27142 -330.27142 0.0057169711 -0.045032378 0.10061575 -0.038432462 -330.27142 0 156400 -330.27142 -330.27142 -0.00012557957 -0.0018931288 -7.8699333e-05 0.0015950894 -330.27142 0 156500 -330.27142 -330.27142 0.0096419558 0.010472207 0.0059647447 0.012488915 -330.27142 0 156600 -330.27142 -330.27142 -9.5378696e-06 -0.00032257106 -0.00068640199 0.00098035944 -330.27142 0 156700 -330.27142 -330.27142 1.6135844e-08 -4.2131941e-09 -4.6723761e-08 9.9344489e-08 -330.27142 0 156800 -330.27142 -330.27142 2.2421997e-07 2.2809285e-07 1.6307263e-07 2.8149443e-07 -330.27142 0 156849 -330.27142 -330.27142 2.8442454e-08 3.147299e-08 3.1504939e-08 2.2349433e-08 -330.27142 0 Loop time of 1.54783 on 1 procs for 1319 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.259284419 -330.271424508 -330.271424508 Force two-norm initial, final = 1.75439 7.37828e-11 Force max component initial, final = 1.66688 3.90424e-11 Final line search alpha, max atom move = 1 3.90424e-11 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 82.72 Neigh | 0.05888 | 0.05888 | 0.05888 | 0.0 | 3.80 Comm | 0.061775 | 0.061775 | 0.061775 | 0.0 | 3.99 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.09 Other | | 0.1453 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156849 -330.16493 -330.16493 520.0672 146.04637 -18.744838 1432.9001 -330.16493 0 156900 -330.178 -330.178 11.111636 14.714289 0.37642971 18.244189 -330.178 0 157000 -330.17822 -330.17822 -0.14473751 0.66597 -3.0969457 1.9967632 -330.17822 0 157100 -330.17823 -330.17823 -0.34261045 1.3305438 -2.7190547 0.36067949 -330.17823 0 157200 -330.17823 -330.17823 -0.13914456 -0.27229357 -0.096319744 -0.048820372 -330.17823 0 157300 -330.17823 -330.17823 0.0042086263 0.0070702038 0.033240993 -0.027685318 -330.17823 0 157400 -330.17823 -330.17823 0.0015340927 0.00061249814 0.0039183294 7.1450558e-05 -330.17823 0 157500 -330.17823 -330.17823 4.1228308e-05 -2.4645048e-05 1.8577744e-05 0.00012975223 -330.17823 0 157600 -330.17823 -330.17823 -2.9483167e-05 3.5122172e-05 -6.2913979e-05 -6.0657693e-05 -330.17823 0 157700 -330.17823 -330.17823 5.1423574e-09 1.8658788e-08 7.6930559e-10 -4.0010216e-09 -330.17823 0 157702 -330.17823 -330.17823 1.5261006e-09 9.0590806e-10 2.8614193e-10 3.3862517e-09 -330.17823 0 Loop time of 0.891276 on 1 procs for 853 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 = -330.164931552 -330.178228268 -330.178228268 Force two-norm initial, final = 1.8531 7.90742e-12 Force max component initial, final = 1.77547 4.19463e-12 Final line search alpha, max atom move = 1 4.19463e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69929 | 0.69929 | 0.69929 | 0.0 | 78.46 Neigh | 0.077368 | 0.077368 | 0.077368 | 0.0 | 8.68 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 3.03 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.08659 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 157702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157702 -330.06983 -330.06983 515.35743 86.783904 13.2286 1446.0598 -330.06983 0 157800 -330.08287 -330.08287 -1.9855821 0.43101093 -8.5394199 2.1516627 -330.08287 0 157900 -330.08293 -330.08293 1.5730721 0.37268064 1.644459 2.7020768 -330.08293 0 158000 -330.08293 -330.08293 -0.025346415 -0.23028313 0.36537759 -0.2111337 -330.08293 0 158100 -330.08293 -330.08293 -0.034886424 -0.28325227 0.13257012 0.046022876 -330.08293 0 158200 -330.08293 -330.08293 0.00022626241 -0.0053521378 0.010426396 -0.0043954707 -330.08293 0 158300 -330.08293 -330.08293 -1.9793991e-05 0.00064253366 -0.00039557649 -0.00030633914 -330.08293 0 158400 -330.08293 -330.08293 -2.9733822e-06 -0.00015529692 -5.3539531e-05 0.0001999163 -330.08293 0 158500 -330.08293 -330.08293 -7.1263143e-08 -7.6208731e-08 -5.7034158e-08 -8.0546541e-08 -330.08293 0 158507 -330.08293 -330.08293 1.3411378e-07 1.757524e-08 1.7699212e-07 2.0777399e-07 -330.08293 0 Loop time of 0.783027 on 1 procs for 805 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 = -330.069834795 -330.082930689 -330.082930689 Force two-norm initial, final = 1.86327 3.40134e-10 Force max component initial, final = 1.79243 2.57479e-10 Final line search alpha, max atom move = 1 2.57479e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66 | 0.66 | 0.66 | 0.0 | 84.29 Neigh | 0.030686 | 0.030686 | 0.030686 | 0.0 | 3.92 Comm | 0.020087 | 0.020087 | 0.020087 | 0.0 | 2.57 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.07135 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158507 -329.9792 -329.9792 492.79628 42.524644 33.863542 1402.0007 -329.9792 0 158600 -329.99105 -329.99105 48.602221 75.700032 62.379471 7.7271603 -329.99105 0 158700 -329.99112 -329.99112 -0.72676414 -1.4655927 0.57366797 -1.2883677 -329.99112 0 158800 -329.99112 -329.99112 0.40928709 0.75584608 0.0072415341 0.46477366 -329.99112 0 158900 -329.99112 -329.99112 0.082898252 1.0638528 0.10853286 -0.92369093 -329.99112 0 159000 -329.99112 -329.99112 0.0010680437 0.00053346801 -0.0222781 0.024948763 -329.99112 0 159100 -329.99112 -329.99112 4.0508001e-06 1.7262881e-05 4.7518879e-06 -9.8623681e-06 -329.99112 0 159191 -329.99112 -329.99112 -1.3288884e-08 -3.8728528e-08 -5.2494647e-09 4.1113407e-09 -329.99112 0 Loop time of 0.577835 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.979198576 -329.99111865 -329.99111865 Force two-norm initial, final = 1.80335 6.89026e-11 Force max component initial, final = 1.73849 4.80524e-11 Final line search alpha, max atom move = 1 4.80524e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46618 | 0.46618 | 0.46618 | 0.0 | 80.68 Neigh | 0.040527 | 0.040527 | 0.040527 | 0.0 | 7.01 Comm | 0.018331 | 0.018331 | 0.018331 | 0.0 | 3.17 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.11 Other | | 0.05206 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 159191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159191 -329.89643 -329.89643 455.6759 11.088475 45.473649 1310.4656 -329.89643 0 159200 -329.90437 -329.90437 -417.83964 -854.68046 93.496526 -492.335 -329.90437 0 159300 -329.90652 -329.90652 52.835749 -4.7067719 68.473972 94.740048 -329.90652 0 159400 -329.90656 -329.90656 1.6192115 1.4542267 1.7005735 1.7028341 -329.90656 0 159500 -329.90656 -329.90656 -0.045355078 -0.073380769 -0.10860049 0.045916026 -329.90656 0 159600 -329.90656 -329.90656 -0.03971875 -0.038837252 -0.011395118 -0.06892388 -329.90656 0 159700 -329.90656 -329.90656 -5.4185429e-05 -0.00014826112 1.5751019e-05 -3.0046184e-05 -329.90656 0 159800 -329.90656 -329.90656 -2.0024794e-07 1.6211653e-06 2.4673252e-07 -2.4686416e-06 -329.90656 0 159900 -329.90656 -329.90656 -1.3375332e-09 2.720169e-09 -1.6290226e-09 -5.1037459e-09 -329.90656 0 159930 -329.90656 -329.90656 1.0664909e-08 7.3531054e-09 -8.6420748e-10 2.550583e-08 -329.90656 0 Loop time of 0.736303 on 1 procs for 739 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 = -329.896427564 -329.906559092 -329.906559092 Force two-norm initial, final = 1.6843 3.37688e-11 Force max component initial, final = 1.6256 3.16343e-11 Final line search alpha, max atom move = 1 3.16343e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.601 | 0.601 | 0.601 | 0.0 | 81.62 Neigh | 0.038004 | 0.038004 | 0.038004 | 0.0 | 5.16 Comm | 0.01817 | 0.01817 | 0.01817 | 0.0 | 2.47 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.07836 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 159930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159930 -329.82325 -329.82325 403.16503 -17.581416 47.282455 1179.794 -329.82325 0 160000 -329.83121 -329.83121 4.025104 5.3981028 -0.56248263 7.2396919 -329.83121 0 160100 -329.83129 -329.83129 6.1330416 7.7992882 3.4145223 7.1853144 -329.83129 0 160200 -329.83129 -329.83129 -0.10260426 -0.10467451 0.064474966 -0.26761322 -329.83129 0 160300 -329.83129 -329.83129 -0.055958672 -0.0034736693 0.13050917 -0.29491151 -329.83129 0 160400 -329.83129 -329.83129 -0.010056283 -0.145342 0.042871239 0.072301908 -329.83129 0 160500 -329.83129 -329.83129 0.054043599 0.17252237 0.075879057 -0.086270628 -329.83129 0 160600 -329.83129 -329.83129 -0.0032118214 -0.029598203 0.016716821 0.0032459178 -329.83129 0 160700 -329.83129 -329.83129 0.010113808 0.015267187 0.0064154306 0.0086588059 -329.83129 0 160772 -329.83129 -329.83129 3.9828129e-07 1.8336674e-06 -1.6671546e-07 -4.7210811e-07 -329.83129 0 Loop time of 0.769136 on 1 procs for 842 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 = -329.823245124 -329.831287148 -329.831287148 Force two-norm initial, final = 1.516 2.01725e-08 Force max component initial, final = 1.46404 6.38581e-09 Final line search alpha, max atom move = 1 6.38581e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62311 | 0.62311 | 0.62311 | 0.0 | 81.01 Neigh | 0.036347 | 0.036347 | 0.036347 | 0.0 | 4.73 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 2.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.10 Other | | 0.08816 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 160772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160772 -329.76 -329.76 339.67109 -44.502704 40.70441 1022.8115 -329.76 0 160800 -329.76568 -329.76568 -3.3389145 -10.567177 -5.2448316 5.7952653 -329.76568 0 160900 -329.76596 -329.76596 -5.4112931 7.0047175 -5.8162967 -17.4223 -329.76596 0 161000 -329.76596 -329.76596 -0.63744413 0.37932273 -2.4235503 0.13189523 -329.76596 0 161100 -329.76596 -329.76596 -0.059544544 -0.12431001 0.051890885 -0.10621451 -329.76596 0 161200 -329.76596 -329.76596 -0.00090237832 -0.0022088417 0.0028837947 -0.0033820879 -329.76596 0 161300 -329.76596 -329.76596 -0.00016593243 -0.00018790991 -0.00012937609 -0.0001805113 -329.76596 0 161400 -329.76596 -329.76596 -6.0882441e-06 -6.1581997e-06 -5.3407289e-06 -6.7658037e-06 -329.76596 0 161500 -329.76596 -329.76596 3.6255421e-07 7.8535381e-07 1.2303879e-06 -9.2807905e-07 -329.76596 0 161600 -329.76596 -329.76596 -4.0827558e-09 -6.0533013e-09 -1.2583733e-08 6.3887669e-09 -329.76596 0 161618 -329.76596 -329.76596 -2.7203408e-09 -2.5112377e-09 -2.0464013e-09 -3.6033834e-09 -329.76596 0 Loop time of 0.951062 on 1 procs for 846 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 = -329.759998425 -329.765960185 -329.765960185 Force two-norm initial, final = 1.31487 7.44364e-12 Force max component initial, final = 1.26966 4.47254e-12 Final line search alpha, max atom move = 1 4.47254e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81505 | 0.81505 | 0.81505 | 0.0 | 85.70 Neigh | 0.034127 | 0.034127 | 0.034127 | 0.0 | 3.59 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 2.15 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.08 Other | | 0.08048 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 161618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161618 -329.70648 -329.70648 274.0424 -60.950699 29.935099 853.1428 -329.70648 0 161700 -329.71054 -329.71054 6.3085817 2.9872525 11.869212 4.0692803 -329.71054 0 161800 -329.7106 -329.7106 -3.9412445 -4.138929 -3.4140797 -4.2707249 -329.7106 0 161900 -329.7106 -329.7106 -0.045462916 -0.057177183 0.035075163 -0.11428673 -329.7106 0 162000 -329.7106 -329.7106 0.017667312 0.022721351 0.014899261 0.015381322 -329.7106 0 162023 -329.7106 -329.7106 -0.000330318 0.0057631849 -0.001530739 -0.0052233999 -329.7106 0 Loop time of 0.340554 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.70648155 -329.710602418 -329.710602418 Force two-norm initial, final = 1.09803 1.14937e-05 Force max component initial, final = 1.05934 7.15871e-06 Final line search alpha, max atom move = 1 7.15871e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26441 | 0.26441 | 0.26441 | 0.0 | 77.64 Neigh | 0.03535 | 0.03535 | 0.03535 | 0.0 | 10.38 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 3.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.11 Other | | 0.02913 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 162023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162023 -329.66258 -329.66258 212.73725 -60.274136 18.19462 680.29126 -329.66258 0 162100 -329.66516 -329.66516 -1.4658697 -1.2711731 -0.57031636 -2.5561197 -329.66516 0 162200 -329.6652 -329.6652 -1.4748194 0.62135725 -2.4141262 -2.6316892 -329.6652 0 162300 -329.6652 -329.6652 -0.24337124 -0.43814263 0.0071171371 -0.29908824 -329.6652 0 162400 -329.6652 -329.6652 0.42394498 0.27229172 0.34837416 0.65116906 -329.6652 0 162500 -329.6652 -329.6652 0.022721127 0.021180522 0.025231207 0.021751651 -329.6652 0 162600 -329.6652 -329.6652 9.0263244e-05 -0.0021942119 -0.0023727778 0.0048377794 -329.6652 0 162700 -329.6652 -329.6652 -0.00040882536 -0.00039990711 -0.00017910486 -0.00064746412 -329.6652 0 162800 -329.6652 -329.6652 4.9699427e-08 2.361263e-06 2.5140111e-06 -4.7261758e-06 -329.6652 0 162900 -329.6652 -329.6652 -1.0361485e-09 -1.9630456e-09 -2.5294586e-09 1.3840587e-09 -329.6652 0 162909 -329.6652 -329.6652 4.4218599e-09 8.0710892e-09 4.2624198e-09 9.3207058e-10 -329.6652 0 Loop time of 0.89041 on 1 procs for 886 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 = -329.662580614 -329.665203101 -329.665203101 Force two-norm initial, final = 0.876456 1.39961e-11 Force max component initial, final = 0.844909 1.0027e-11 Final line search alpha, max atom move = 1 1.0027e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75036 | 0.75036 | 0.75036 | 0.0 | 84.27 Neigh | 0.02392 | 0.02392 | 0.02392 | 0.0 | 2.69 Comm | 0.037141 | 0.037141 | 0.037141 | 0.0 | 4.17 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.07798 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 162909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162909 -329.62853 -329.62853 159.6673 -39.378748 7.9654528 510.4152 -329.62853 0 163000 -329.63001 -329.63001 2.4819811 -5.8606339 11.021905 2.2846726 -329.63001 0 163100 -329.63002 -329.63002 1.3314821 2.2589816 1.201751 0.53371375 -329.63002 0 163200 -329.63002 -329.63002 0.37259631 -0.49923246 1.2648123 0.35220912 -329.63002 0 163300 -329.63002 -329.63002 -0.0076011009 0.1268764 -0.084340243 -0.065339461 -329.63002 0 163400 -329.63002 -329.63002 0.031709889 -0.044032159 0.042285748 0.096876077 -329.63002 0 163454 -329.63002 -329.63002 0.0011426155 0.0010675314 0.0017507305 0.0006095847 -329.63002 0 Loop time of 0.506658 on 1 procs for 545 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 = -329.628532958 -329.630022516 -329.630022516 Force two-norm initial, final = 0.656976 5.17583e-06 Force max component initial, final = 0.634043 2.17506e-06 Final line search alpha, max atom move = 1 2.17506e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42737 | 0.42737 | 0.42737 | 0.0 | 84.35 Neigh | 0.023885 | 0.023885 | 0.023885 | 0.0 | 4.71 Comm | 0.013959 | 0.013959 | 0.013959 | 0.0 | 2.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.10 Other | | 0.04083 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 163454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163454 -329.60499 -329.60499 112.78063 -7.1020769 1.0541068 344.38986 -329.60499 0 163500 -329.60566 -329.60566 17.274184 0.02547783 23.337915 28.459159 -329.60566 0 163600 -329.60569 -329.60569 -0.55325216 2.0839188 -0.62900987 -3.1146655 -329.60569 0 163700 -329.60569 -329.60569 -0.20082804 -0.12927421 -0.039649393 -0.43356051 -329.60569 0 163800 -329.60569 -329.60569 -0.32746823 0.10171091 -0.15249965 -0.93161596 -329.60569 0 163900 -329.60569 -329.60569 0.015376416 0.13049679 -0.10108406 0.016716522 -329.60569 0 164000 -329.60569 -329.60569 -0.020792203 -0.024147962 0.0067165971 -0.044945245 -329.60569 0 164100 -329.60569 -329.60569 -0.0005111664 -0.00029754848 -0.00063804697 -0.00059790374 -329.60569 0 164200 -329.60569 -329.60569 1.0837353e-05 -3.5744138e-06 2.5301347e-05 1.0785126e-05 -329.60569 0 164213 -329.60569 -329.60569 5.8872395e-07 1.1300226e-06 -4.6174545e-08 6.8232381e-07 -329.60569 0 Loop time of 0.743006 on 1 procs for 759 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 = -329.604992712 -329.605685876 -329.605685876 Force two-norm initial, final = 0.442302 2.29656e-09 Force max component initial, final = 0.427865 1.40409e-09 Final line search alpha, max atom move = 1 1.40409e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60165 | 0.60165 | 0.60165 | 0.0 | 80.98 Neigh | 0.03826 | 0.03826 | 0.03826 | 0.0 | 5.15 Comm | 0.033607 | 0.033607 | 0.033607 | 0.0 | 4.52 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.0687 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 164213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164213 -329.59278 -329.59278 62.38084 11.678986 -1.6540436 177.11758 -329.59278 0 164300 -329.59298 -329.59298 0.17839117 -0.45678125 -0.072024664 1.0639794 -329.59298 0 164400 -329.59298 -329.59298 0.20772992 -0.23978692 0.44281853 0.42015816 -329.59298 0 164500 -329.59298 -329.59298 -0.38591755 -0.56566794 -0.12810333 -0.46398139 -329.59298 0 164600 -329.59298 -329.59298 -0.066567069 -0.014222557 -0.13169758 -0.053781067 -329.59298 0 164700 -329.59298 -329.59298 -0.00098337428 0.023939188 -0.011932741 -0.01495657 -329.59298 0 164800 -329.59298 -329.59298 -0.00012638193 -0.0071314888 0.0044369219 0.0023154211 -329.59298 0 164900 -329.59298 -329.59298 -0.00082065219 -0.0015445706 -0.00125421 0.00033682402 -329.59298 0 165000 -329.59298 -329.59298 1.6914951e-07 2.4041995e-06 -2.0038819e-06 1.0713099e-07 -329.59298 0 165100 -329.59298 -329.59298 1.5881971e-10 -1.4136058e-08 -5.5729372e-08 7.0341889e-08 -329.59298 0 165168 -329.59298 -329.59298 4.0073543e-09 5.3576159e-09 5.5223345e-09 1.1421125e-09 -329.59298 0 Loop time of 0.990586 on 1 procs for 955 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 = -329.592780339 -329.59297731 -329.59297731 Force two-norm initial, final = 0.228369 1.17683e-11 Force max component initial, final = 0.220071 6.86205e-12 Final line search alpha, max atom move = 1 6.86205e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82292 | 0.82292 | 0.82292 | 0.0 | 83.07 Neigh | 0.0284 | 0.0284 | 0.0284 | 0.0 | 2.87 Comm | 0.021987 | 0.021987 | 0.021987 | 0.0 | 2.22 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.09 Other | | 0.1162 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 165168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165168 -329.59239 -329.59239 2.1237074 1.6947761 -1.2702911 5.9466374 -329.59239 0 165200 -329.5924 -329.5924 -1.7862162 -1.9720615 -1.1155715 -2.2710158 -329.5924 0 165300 -329.5924 -329.5924 0.18299324 -0.96459662 0.87510223 0.63847413 -329.5924 0 165400 -329.5924 -329.5924 -0.22275468 0.48972734 -0.71515317 -0.44283821 -329.5924 0 165500 -329.5924 -329.5924 -0.010258294 0.065571345 -0.12907414 0.032727909 -329.5924 0 165576 -329.5924 -329.5924 0.0011082826 0.027018526 -0.0029595855 -0.020734092 -329.5924 0 Loop time of 0.391232 on 1 procs for 408 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 = -329.59238536 -329.592398999 -329.592398999 Force two-norm initial, final = 0.0174019 4.38276e-05 Force max component initial, final = 0.00738919 3.35728e-05 Final line search alpha, max atom move = 1 3.35728e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33458 | 0.33458 | 0.33458 | 0.0 | 85.52 Neigh | 0.0041947 | 0.0041947 | 0.0041947 | 0.0 | 1.07 Comm | 0.025155 | 0.025155 | 0.025155 | 0.0 | 6.43 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.09 Other | | 0.02689 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165576 -329.60382 -329.60382 -57.235532 -10.857946 -0.58536925 -160.26328 -329.60382 0 165600 -329.60397 -329.60397 11.93267 6.0664087 18.848525 10.883075 -329.60397 0 165700 -329.60398 -329.60398 -0.56238986 -0.59455383 -0.49318153 -0.59943421 -329.60398 0 165800 -329.60398 -329.60398 0.047111643 0.34713424 -0.26602217 0.060222857 -329.60398 0 165900 -329.60398 -329.60398 0.01046434 0.013678149 0.014659154 0.0030557153 -329.60398 0 166000 -329.60398 -329.60398 0.00017693065 0.00050724133 -0.00027693146 0.00030048209 -329.60398 0 166100 -329.60398 -329.60398 4.4882716e-08 -2.6675372e-06 2.1907511e-06 6.1143427e-07 -329.60398 0 166184 -329.60398 -329.60398 -5.9664648e-10 -4.1763467e-09 -2.3615895e-09 4.7479968e-09 -329.60398 0 Loop time of 1.02538 on 1 procs for 608 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.603816053 -329.603982248 -329.603982248 Force two-norm initial, final = 0.20657 1.63893e-11 Force max component initial, final = 0.199141 5.89981e-12 Final line search alpha, max atom move = 1 5.89981e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87778 | 0.87778 | 0.87778 | 0.0 | 85.61 Neigh | 0.014246 | 0.014246 | 0.014246 | 0.0 | 1.39 Comm | 0.030462 | 0.030462 | 0.030462 | 0.0 | 2.97 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.06 Other | | 0.1021 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 166184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166184 -329.62667 -329.62667 -104.01769 3.4700995 -2.4794354 -313.04374 -329.62667 0 166200 -329.62723 -329.62723 9.3013275 13.321149 -8.7961083 23.378942 -329.62723 0 166300 -329.62728 -329.62728 -0.18193399 0.86867755 -1.149145 -0.26533449 -329.62728 0 166400 -329.62729 -329.62729 0.10168931 0.37161849 -0.27880241 0.21225184 -329.62729 0 166500 -329.62729 -329.62729 -0.29440146 0.13950526 -0.72964195 -0.29306768 -329.62729 0 166600 -329.62729 -329.62729 -0.02424856 0.16107679 -0.27947058 0.045648111 -329.62729 0 166700 -329.62729 -329.62729 0.00055343429 0.019611358 -0.010829654 -0.0071214016 -329.62729 0 166704 -329.62729 -329.62729 0.00043946309 -0.008120221 0.0045905013 0.004848109 -329.62729 0 Loop time of 0.862955 on 1 procs for 520 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 = -329.626671412 -329.627285352 -329.627285352 Force two-norm initial, final = 0.402047 1.64501e-05 Force max component initial, final = 0.388963 1.00884e-05 Final line search alpha, max atom move = 1 1.00884e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72437 | 0.72437 | 0.72437 | 0.0 | 83.94 Neigh | 0.057037 | 0.057037 | 0.057037 | 0.0 | 6.61 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 3.38 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.05178 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 166704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166704 -329.66025 -329.66025 -143.96512 33.448751 -8.3224461 -457.02166 -329.66025 0 166800 -329.66157 -329.66157 15.235651 9.7897313 16.437643 19.47958 -329.66157 0 166900 -329.66157 -329.66157 1.4162776 3.0843198 -1.316678 2.481191 -329.66157 0 167000 -329.66158 -329.66158 0.11568816 0.19164736 0.098362642 0.057054474 -329.66158 0 167100 -329.66158 -329.66158 0.016855064 0.10236591 0.012298319 -0.064099039 -329.66158 0 167200 -329.66158 -329.66158 -2.6772353e-05 0.0027493092 0.0010656564 -0.0038952827 -329.66158 0 167300 -329.66158 -329.66158 -0.00017484709 -7.9498447e-05 -0.00013473067 -0.00031031217 -329.66158 0 167400 -329.66158 -329.66158 -4.2478524e-07 -3.038535e-07 -5.6143396e-07 -4.0906826e-07 -329.66158 0 167467 -329.66158 -329.66158 -1.4822604e-08 2.107985e-08 -5.2190009e-08 -1.3357654e-08 -329.66158 0 Loop time of 1.13492 on 1 procs for 763 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 = -329.660248472 -329.661575383 -329.661575383 Force two-norm initial, final = 0.588292 8.35839e-11 Force max component initial, final = 0.567802 6.48325e-11 Final line search alpha, max atom move = 1 6.48325e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94336 | 0.94336 | 0.94336 | 0.0 | 83.12 Neigh | 0.051359 | 0.051359 | 0.051359 | 0.0 | 4.53 Comm | 0.05182 | 0.05182 | 0.05182 | 0.0 | 4.57 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.07 Other | | 0.08747 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167467 -329.70398 -329.70398 -188.43604 53.095772 -17.379387 -601.0245 -329.70398 0 167500 -329.70623 -329.70623 -7.7138507 1.8575942 -2.8318902 -22.167256 -329.70623 0 167600 -329.70631 -329.70631 5.3188809 -8.1204249 17.49357 6.5834978 -329.70631 0 167700 -329.70632 -329.70632 -0.76378552 -1.0231041 -0.19224795 -1.0760045 -329.70632 0 167800 -329.70632 -329.70632 -0.9787451 -1.1788673 -0.18683144 -1.5705366 -329.70632 0 167900 -329.70632 -329.70632 -0.10870237 0.0081503519 -0.31230884 -0.02194863 -329.70632 0 168000 -329.70632 -329.70632 -0.027767294 0.0043959001 0.054857738 -0.14255552 -329.70632 0 168100 -329.70632 -329.70632 -0.00075882186 -0.005223481 -0.00065403297 0.0036010484 -329.70632 0 168200 -329.70632 -329.70632 -1.8466618e-05 -2.8357551e-05 -1.4927239e-05 -1.2115064e-05 -329.70632 0 168300 -329.70632 -329.70632 5.3735986e-08 7.5470687e-08 3.5212518e-07 -2.6638791e-07 -329.70632 0 168338 -329.70632 -329.70632 2.2674019e-09 1.9490359e-09 8.6171654e-10 3.9914533e-09 -329.70632 0 Loop time of 0.690926 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.703983379 -329.706322939 -329.706322939 Force two-norm initial, final = 0.774445 7.28366e-12 Force max component initial, final = 0.746609 4.95866e-12 Final line search alpha, max atom move = 1 4.95866e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5709 | 0.5709 | 0.5709 | 0.0 | 82.63 Neigh | 0.033973 | 0.033973 | 0.033973 | 0.0 | 4.92 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 3.12 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.12 Other | | 0.06353 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168338 -329.75781 -329.75781 -241.24972 51.961289 -27.819577 -747.89089 -329.75781 0 168400 -329.76144 -329.76144 -1.7613132 4.4463026 -10.345237 0.61499468 -329.76144 0 168500 -329.76151 -329.76151 0.058747098 -0.28204482 0.61143053 -0.15314441 -329.76151 0 168600 -329.76151 -329.76151 0.62059002 0.62738567 0.61044064 0.62394376 -329.76151 0 168700 -329.76151 -329.76151 0.12829973 0.31836347 0.48804392 -0.4215082 -329.76151 0 168800 -329.76151 -329.76151 -0.00022909481 0.0003757008 -0.0046164344 0.0035534491 -329.76151 0 168900 -329.76151 -329.76151 0.00081920964 0.00044023234 0.00097751451 0.0010398821 -329.76151 0 168989 -329.76151 -329.76151 -5.8012247e-06 -2.1214997e-06 -1.935861e-06 -1.3346313e-05 -329.76151 0 Loop time of 1.10311 on 1 procs for 651 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.757813717 -329.761510144 -329.761510144 Force two-norm initial, final = 0.962165 3.09401e-08 Force max component initial, final = 0.928883 1.65777e-08 Final line search alpha, max atom move = 1 1.65777e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91881 | 0.91881 | 0.91881 | 0.0 | 83.29 Neigh | 0.040861 | 0.040861 | 0.040861 | 0.0 | 3.70 Comm | 0.045743 | 0.045743 | 0.045743 | 0.0 | 4.15 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.0969 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 168989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168989 -329.82219 -329.82219 -298.63429 34.070877 -37.369409 -892.60434 -329.82219 0 169000 -329.82665 -329.82665 -137.21438 -373.65344 96.064653 -134.05436 -329.82665 0 169100 -329.82756 -329.82756 -18.750015 -15.639239 -15.454906 -25.155899 -329.82756 0 169200 -329.82757 -329.82757 -0.1775588 -0.32519517 -0.17661185 -0.030869375 -329.82757 0 169300 -329.82757 -329.82757 0.026117152 -0.010219999 0.043029034 0.045542421 -329.82757 0 169400 -329.82757 -329.82757 0.0032161729 -0.0095650798 0.0028063262 0.016407272 -329.82757 0 169500 -329.82757 -329.82757 0.00020764458 0.00020914529 0.00018678144 0.00022700701 -329.82757 0 169600 -329.82757 -329.82757 6.5467448e-05 7.1106312e-05 5.6515065e-05 6.8780968e-05 -329.82757 0 169700 -329.82757 -329.82757 -5.5060881e-07 -2.3265955e-06 8.6133083e-07 -1.8656181e-07 -329.82757 0 169800 -329.82757 -329.82757 1.2728317e-08 2.2994493e-09 -3.3118852e-08 6.9004352e-08 -329.82757 0 169857 -329.82757 -329.82757 -4.4171527e-10 5.557467e-10 -1.3175269e-09 -5.6336556e-10 -329.82757 0 Loop time of 1.16511 on 1 procs for 868 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 = -329.822188979 -329.827572758 -329.827572758 Force two-norm initial, final = 1.14633 6.7473e-12 Force max component initial, final = 1.10836 2.41061e-12 Final line search alpha, max atom move = 1 2.41061e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94304 | 0.94304 | 0.94304 | 0.0 | 80.94 Neigh | 0.054708 | 0.054708 | 0.054708 | 0.0 | 4.70 Comm | 0.05726 | 0.05726 | 0.05726 | 0.0 | 4.91 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.09 Other | | 0.1089 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 169857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169857 -329.89769 -329.89769 -352.15036 8.2862986 -43.300028 -1021.4374 -329.89769 0 169900 -329.90474 -329.90474 -73.762707 5.4411043 -62.668884 -164.06034 -329.90474 0 170000 -329.90493 -329.90493 15.486227 21.456668 16.18384 8.8181722 -329.90493 0 170100 -329.90494 -329.90494 0.37298781 0.010985652 0.45006474 0.65791305 -329.90494 0 170200 -329.90494 -329.90494 -0.014933304 -0.015346782 -0.013867847 -0.015585283 -329.90494 0 170300 -329.90494 -329.90494 -1.4286812e-05 -0.00011832657 -0.00011672698 0.00019219311 -329.90494 0 170400 -329.90494 -329.90494 -2.398374e-08 -2.4557376e-08 -3.850417e-08 -8.8896719e-09 -329.90494 0 170418 -329.90494 -329.90494 -1.7487204e-08 -2.3620554e-08 -1.2056296e-08 -1.6784763e-08 -329.90494 0 Loop time of 0.73285 on 1 procs for 561 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 = -329.897687913 -329.904939304 -329.904939304 Force two-norm initial, final = 1.31109 5.30012e-11 Force max component initial, final = 1.26797 2.9307e-11 Final line search alpha, max atom move = 1 2.9307e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59223 | 0.59223 | 0.59223 | 0.0 | 80.81 Neigh | 0.051285 | 0.051285 | 0.051285 | 0.0 | 7.00 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 2.56 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.09 Other | | 0.0698 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 119 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 : 170418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170418 -329.98411 -329.98411 -390.4516 -14.522175 -42.035556 -1114.7971 -329.98411 0 170500 -329.99299 -329.99299 -13.049309 -25.956883 -10.603306 -2.5877377 -329.99299 0 170600 -329.99308 -329.99308 -0.96127832 -1.7880826 -2.4743823 1.3786299 -329.99308 0 170700 -329.99308 -329.99308 -0.60777811 -0.1964042 -1.3566139 -0.2703162 -329.99308 0 170800 -329.99309 -329.99309 -0.39492117 -1.2382277 0.57638697 -0.52292275 -329.99309 0 170900 -329.99309 -329.99309 -0.047288632 -0.15707748 1.0300576 -1.0148461 -329.99309 0 171000 -329.99309 -329.99309 0.92912538 0.62015387 0.85105351 1.3161688 -329.99309 0 171100 -329.99309 -329.99309 -0.12955581 0.069321055 -0.2826982 -0.17529029 -329.99309 0 171200 -329.99309 -329.99309 -7.7991086e-05 -0.0016668932 0.0065638189 -0.0051308989 -329.99309 0 171300 -329.99309 -329.99309 0.00064395459 0.00068019292 0.00084201213 0.00040965872 -329.99309 0 171400 -329.99309 -329.99309 1.1152905e-06 -2.5980871e-05 1.3515088e-05 1.5811654e-05 -329.99309 0 171500 -329.99309 -329.99309 1.6891632e-08 9.7927658e-07 1.3125799e-06 -2.2411816e-06 -329.99309 0 171600 -329.99309 -329.99309 -5.9982206e-08 -6.1609601e-08 -5.206359e-08 -6.6273426e-08 -329.99309 0 171640 -329.99309 -329.99309 1.9204931e-09 3.558152e-09 2.0369791e-09 1.6634822e-10 -329.99309 0 Loop time of 1.52815 on 1 procs for 1222 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 = -329.984106015 -329.993087237 -329.993087237 Force two-norm initial, final = 1.43197 7.79868e-12 Force max component initial, final = 1.38339 4.41303e-12 Final line search alpha, max atom move = 1 4.41303e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 82.46 Neigh | 0.049289 | 0.049289 | 0.049289 | 0.0 | 3.23 Comm | 0.052371 | 0.052371 | 0.052371 | 0.0 | 3.43 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.10 Other | | 0.1646 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 171640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171640 -330.07934 -330.07934 -408.49275 -32.790524 -31.752058 -1160.9357 -330.07934 0 171700 -330.08936 -330.08936 -11.060766 -21.184417 -24.761163 12.763282 -330.08936 0 171800 -330.0896 -330.0896 0.95655653 -3.8359446 -0.12082376 6.826438 -330.0896 0 171900 -330.08961 -330.08961 0.02087564 0.0054104068 -0.01196364 0.069180153 -330.08961 0 172000 -330.08961 -330.08961 6.9743585e-05 -0.00025666169 0.00034070839 0.00012518405 -330.08961 0 172100 -330.08961 -330.08961 3.8789936e-06 -7.4050551e-05 7.1700038e-05 1.3987494e-05 -330.08961 0 172200 -330.08961 -330.08961 2.2201291e-06 2.6064762e-06 1.3016829e-06 2.7522283e-06 -330.08961 0 172204 -330.08961 -330.08961 -5.8210369e-07 -8.5080651e-07 -5.5937854e-07 -3.3612602e-07 -330.08961 0 Loop time of 1.02314 on 1 procs for 564 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 = -330.079340477 -330.089605393 -330.089605393 Force two-norm initial, final = 1.49345 1.36411e-09 Force max component initial, final = 1.44012 1.05481e-09 Final line search alpha, max atom move = 1 1.05481e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79681 | 0.79681 | 0.79681 | 0.0 | 77.88 Neigh | 0.074131 | 0.074131 | 0.074131 | 0.0 | 7.25 Comm | 0.042355 | 0.042355 | 0.042355 | 0.0 | 4.14 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.06 Other | | 0.1091 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 98 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 : 172204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172204 -330.17917 -330.17917 -410.4665 -57.529734 -13.788979 -1160.0808 -330.17917 0 172300 -330.19003 -330.19003 -7.9555875 -11.093031 -9.0298545 -3.743877 -330.19003 0 172400 -330.19009 -330.19009 -0.80871326 -0.76220108 -0.89111149 -0.7728272 -330.19009 0 172500 -330.19009 -330.19009 -0.6717137 -0.98058314 -0.10506816 -0.92948979 -330.19009 0 172600 -330.19009 -330.19009 -0.23850083 -0.0015397629 -0.10033453 -0.61362819 -330.19009 0 172700 -330.19009 -330.19009 -0.11075394 -0.2003946 -0.099768493 -0.032098732 -330.19009 0 172800 -330.19009 -330.19009 -0.0070730555 -0.023891848 -0.00063143373 0.0033041153 -330.19009 0 172900 -330.19009 -330.19009 -0.023792824 -0.055643704 -0.0048612183 -0.01087355 -330.19009 0 172966 -330.19009 -330.19009 0.00059394576 0.0018747881 0.0030757841 -0.0031687349 -330.19009 0 Loop time of 0.859374 on 1 procs for 762 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 = -330.179165106 -330.190089805 -330.190089805 Force two-norm initial, final = 1.49569 6.27111e-06 Force max component initial, final = 1.43854 3.93026e-06 Final line search alpha, max atom move = 1 3.93026e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68295 | 0.68295 | 0.68295 | 0.0 | 79.47 Neigh | 0.10047 | 0.10047 | 0.10047 | 0.0 | 11.69 Comm | 0.019926 | 0.019926 | 0.019926 | 0.0 | 2.32 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.09 Other | | 0.05515 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 130 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 : 172966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172966 -330.27768 -330.27768 -394.81601 -91.246125 13.547017 -1106.7489 -330.27768 0 173000 -330.28795 -330.28795 81.486859 121.07422 -26.769189 150.15555 -330.28795 0 173100 -330.28839 -330.28839 -3.6245674 0.39559596 -7.582297 -3.6870011 -330.28839 0 173200 -330.28839 -330.28839 0.30488044 0.29558413 0.32150026 0.29755692 -330.28839 0 173300 -330.28839 -330.28839 -0.0024367237 -0.0050787686 -0.0047915534 0.0025601508 -330.28839 0 173400 -330.28839 -330.28839 2.1755783e-06 7.5846504e-06 7.3270646e-06 -8.38498e-06 -330.28839 0 173500 -330.28839 -330.28839 5.2053001e-09 -1.6193684e-08 -4.2822872e-08 7.4632456e-08 -330.28839 0 173597 -330.28839 -330.28839 1.6968623e-09 3.5450933e-09 9.61548e-10 5.8394559e-10 -330.28839 0 Loop time of 1.02958 on 1 procs for 631 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 = -330.277683628 -330.28838909 -330.28838909 Force two-norm initial, final = 1.43212 5.6645e-12 Force max component initial, final = 1.37192 4.39212e-12 Final line search alpha, max atom move = 1 4.39212e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83418 | 0.83418 | 0.83418 | 0.0 | 81.02 Neigh | 0.059267 | 0.059267 | 0.059267 | 0.0 | 5.76 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 3.33 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.06 Other | | 0.1011 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173597 -330.36744 -330.36744 -353.56944 -128.25294 50.892138 -983.34753 -330.36744 0 173600 -330.36856 -330.36856 484.88985 342.93312 75.503358 1036.2331 -330.36856 0 173700 -330.37669 -330.37669 -15.345465 -30.42163 -7.3031132 -8.3116509 -330.37669 0 173800 -330.37671 -330.37671 0.041702204 -0.20554913 0.11035632 0.22029942 -330.37671 0 173900 -330.37671 -330.37671 0.20400157 0.31009096 0.36101146 -0.059097702 -330.37671 0 174000 -330.37671 -330.37671 -0.059250434 -0.0061835391 -0.14444749 -0.027120272 -330.37671 0 174100 -330.37671 -330.37671 -0.019154159 -0.021081542 -0.015138245 -0.02124269 -330.37671 0 174200 -330.37671 -330.37671 -4.3288708e-05 -6.8071724e-05 -3.0388141e-05 -3.1406258e-05 -330.37671 0 174300 -330.37671 -330.37671 -1.5161428e-07 -8.7801227e-07 1.1546956e-06 -7.3152616e-07 -330.37671 0 174359 -330.37671 -330.37671 7.4228447e-07 7.7797298e-07 5.066672e-07 9.4221322e-07 -330.37671 0 Loop time of 0.934152 on 1 procs for 762 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 = -330.367444674 -330.376707529 -330.376707529 Force two-norm initial, final = 1.28173 1.64679e-09 Force max component initial, final = 1.21855 1.16791e-09 Final line search alpha, max atom move = 1 1.16791e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70965 | 0.70965 | 0.70965 | 0.0 | 75.97 Neigh | 0.06392 | 0.06392 | 0.06392 | 0.0 | 6.84 Comm | 0.035314 | 0.035314 | 0.035314 | 0.0 | 3.78 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.08 Other | | 0.1243 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 174359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174359 -330.44007 -330.44007 -276.33726 -158.91442 93.384349 -763.48171 -330.44007 0 174400 -330.44614 -330.44614 37.820225 -9.9639898 42.049632 81.375032 -330.44614 0 174500 -330.44643 -330.44643 12.230011 2.7268306 19.661099 14.302102 -330.44643 0 174600 -330.44645 -330.44645 1.2031651 0.51303442 4.6666382 -1.5701773 -330.44645 0 174700 -330.44645 -330.44645 -1.052594 -1.1499284 -1.5411746 -0.46667896 -330.44645 0 174800 -330.44645 -330.44645 0.12422867 0.42104312 0.6464207 -0.69477781 -330.44645 0 174900 -330.44645 -330.44645 -0.058735965 -0.22265389 -0.23768823 0.28413423 -330.44645 0 175000 -330.44645 -330.44645 0.0018635228 0.11381428 0.031812762 -0.14003647 -330.44645 0 175100 -330.44645 -330.44645 0.021021304 0.022122446 0.019185061 0.021756407 -330.44645 0 175200 -330.44645 -330.44645 0.00088946163 0.00071926998 0.00085032804 0.0010987869 -330.44645 0 175205 -330.44645 -330.44645 3.7966278e-07 1.2928082e-05 -1.9359456e-05 7.570362e-06 -330.44645 0 Loop time of 0.763229 on 1 procs for 846 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440071715 -330.44645126 -330.44645126 Force two-norm initial, final = 1.01398 1.25686e-07 Force max component initial, final = 0.945821 2.92917e-08 Final line search alpha, max atom move = 1 2.92917e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61812 | 0.61812 | 0.61812 | 0.0 | 80.99 Neigh | 0.046091 | 0.046091 | 0.046091 | 0.0 | 6.04 Comm | 0.024559 | 0.024559 | 0.024559 | 0.0 | 3.22 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.12 Other | | 0.07335 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 175205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175205 -330.48833 -330.48833 -156.21114 -165.12233 135.76626 -439.27735 -330.48833 0 175300 -330.49087 -330.49087 -3.2510582 -8.7139213 1.9651228 -3.0043761 -330.49087 0 175400 -330.49088 -330.49088 0.90756845 1.6257271 0.87830817 0.21867004 -330.49088 0 175500 -330.49088 -330.49088 0.62013263 1.1224128 0.17479999 0.5631851 -330.49088 0 175600 -330.49088 -330.49088 0.11375472 -0.11560345 0.12748204 0.32938556 -330.49088 0 175700 -330.49088 -330.49088 -0.07182784 0.0070044866 -0.0431289 -0.17935911 -330.49088 0 175800 -330.49088 -330.49088 0.0043532512 0.0021803357 0.011764437 -0.00088501913 -330.49088 0 175900 -330.49088 -330.49088 0.0020147628 0.0069686672 -0.0082515944 0.0073272157 -330.49088 0 176000 -330.49088 -330.49088 -7.3995277e-07 -9.1140671e-07 -6.5452182e-07 -6.5392977e-07 -330.49088 0 176018 -330.49088 -330.49088 5.7673345e-07 1.1415482e-06 8.9920619e-07 -3.1055406e-07 -330.49088 0 Loop time of 0.883376 on 1 procs for 813 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 = -330.488327954 -330.490878458 -330.490878458 Force two-norm initial, final = 0.628871 2.01698e-09 Force max component initial, final = 0.544056 1.41372e-09 Final line search alpha, max atom move = 1 1.41372e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73841 | 0.73841 | 0.73841 | 0.0 | 83.59 Neigh | 0.03829 | 0.03829 | 0.03829 | 0.0 | 4.33 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 2.37 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.08479 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 176018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176018 -330.50911 -330.50911 -38.510308 -163.47118 172.61631 -124.67606 -330.50911 0 176100 -330.50942 -330.50942 1.013921 1.1459656 0.75978114 1.1360163 -330.50942 0 176200 -330.50942 -330.50942 1.8702954 -0.17972296 2.8848154 2.9057938 -330.50942 0 176300 -330.50942 -330.50942 0.39142382 0.41394949 0.38125092 0.37907104 -330.50942 0 176400 -330.50942 -330.50942 0.0032959719 0.016673584 -0.0037886429 -0.0029970253 -330.50942 0 176500 -330.50942 -330.50942 -9.478228e-05 0.00093473091 -0.0015656267 0.00034654892 -330.50942 0 176600 -330.50942 -330.50942 -1.6621742e-08 3.6786854e-06 -2.5130682e-06 -1.2154825e-06 -330.50942 0 176700 -330.50942 -330.50942 1.9904909e-09 2.9231068e-08 -1.21313e-08 -1.1128295e-08 -330.50942 0 176787 -330.50942 -330.50942 1.5759098e-10 6.8624336e-10 3.4131171e-10 -5.5478212e-10 -330.50942 0 Loop time of 0.867822 on 1 procs for 769 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 = -330.509107569 -330.509422324 -330.509422324 Force two-norm initial, final = 0.337206 3.31006e-12 Force max component initial, final = 0.213756 8.4993e-13 Final line search alpha, max atom move = 1 8.4993e-13 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73247 | 0.73247 | 0.73247 | 0.0 | 84.40 Neigh | 0.016164 | 0.016164 | 0.016164 | 0.0 | 1.86 Comm | 0.032704 | 0.032704 | 0.032704 | 0.0 | 3.77 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.08561 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 176787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176787 -330.50477 -330.50477 55.819176 -180.9624 215.43485 132.98507 -330.50477 0 176800 -330.50503 -330.50503 -3.35938 -13.898316 4.2158328 -0.39565649 -330.50503 0 176900 -330.50506 -330.50506 -0.27924886 -0.098693939 -0.67137973 -0.067672919 -330.50506 0 177000 -330.50506 -330.50506 -0.27923495 -1.0689376 0.36386922 -0.13263643 -330.50506 0 177100 -330.50506 -330.50506 0.23097366 0.18793491 0.09447748 0.41050859 -330.50506 0 177200 -330.50506 -330.50506 -0.0057320119 0.016256514 -0.035627886 0.0021753364 -330.50506 0 Loop time of 0.596796 on 1 procs for 413 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 = -330.504768433 -330.505055843 -330.505055843 Force two-norm initial, final = 0.38953 5.25611e-05 Force max component initial, final = 0.26677 4.41082e-05 Final line search alpha, max atom move = 1 4.41082e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5312 | 0.5312 | 0.5312 | 0.0 | 89.01 Neigh | 0.0070319 | 0.0070319 | 0.0070319 | 0.0 | 1.18 Comm | 0.010065 | 0.010065 | 0.010065 | 0.0 | 1.69 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.07 Other | | 0.048 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 177200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177200 -330.4742 -330.4742 133.42639 31.795175 6.3226104 362.16139 -330.4742 0 177300 -330.47543 -330.47543 7.5752186 6.5894806 6.2614702 9.8747051 -330.47543 0 177400 -330.47543 -330.47543 1.5778249 1.9913059 0.11397367 2.6281952 -330.47543 0 177500 -330.47543 -330.47543 0.094814733 -0.29933163 -0.13159281 0.71536864 -330.47543 0 177600 -330.47543 -330.47543 -0.19713556 -0.16013009 -0.20630491 -0.22497168 -330.47543 0 177700 -330.47543 -330.47543 0.0012367524 0.0011401199 0.0017851049 0.00078503239 -330.47543 0 177792 -330.47543 -330.47543 -6.1064952e-05 -5.7102391e-05 -7.9300471e-05 -4.6791993e-05 -330.47543 0 Loop time of 0.831509 on 1 procs for 592 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 = -330.474204255 -330.47543223 -330.47543223 Force two-norm initial, final = 0.471317 1.34994e-07 Force max component initial, final = 0.448479 9.82183e-08 Final line search alpha, max atom move = 1 9.82183e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67767 | 0.67767 | 0.67767 | 0.0 | 81.50 Neigh | 0.076788 | 0.076788 | 0.076788 | 0.0 | 9.23 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 1.94 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.07 Other | | 0.06024 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 177792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177792 -330.44432 -330.44432 178.24794 -177.98638 244.25461 468.4756 -330.44432 0 177800 -330.44575 -330.44575 9.913556 17.058352 16.344012 -3.6616954 -330.44575 0 177900 -330.44622 -330.44622 -1.2225858 -4.6164986 3.1185236 -2.1697825 -330.44622 0 178000 -330.44623 -330.44623 2.929191 3.150236 0.1865381 5.4507989 -330.44623 0 178100 -330.44623 -330.44623 -0.3435988 -0.15112619 -0.94670863 0.067038443 -330.44623 0 178200 -330.44623 -330.44623 -0.033272168 0.012711014 -0.061718822 -0.050808696 -330.44623 0 178263 -330.44623 -330.44623 0.00021096606 0.0022015323 -0.0016524979 8.3863711e-05 -330.44623 0 Loop time of 0.605521 on 1 procs for 471 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 = -330.444321862 -330.446226792 -330.446226792 Force two-norm initial, final = 0.712355 3.7772e-06 Force max component initial, final = 0.580186 2.72773e-06 Final line search alpha, max atom move = 1 2.72773e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4927 | 0.4927 | 0.4927 | 0.0 | 81.37 Neigh | 0.035285 | 0.035285 | 0.035285 | 0.0 | 5.83 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 4.29 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.08 Other | | 0.05095 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 178263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178263 -330.40347 -330.40347 200.14837 -184.84506 237.13365 548.1565 -330.40347 0 178300 -330.40584 -330.40584 12.99185 25.100833 -1.4472933 15.32201 -330.40584 0 178400 -330.40593 -330.40593 -15.567947 -4.5536941 -27.72912 -14.421026 -330.40593 0 178500 -330.40593 -330.40593 -1.523782 -0.68188805 -2.2235854 -1.6658725 -330.40593 0 178600 -330.40593 -330.40593 -0.83375788 -0.60591248 -0.60170939 -1.2936518 -330.40593 0 178700 -330.40593 -330.40593 0.0031406181 -0.02903609 0.033845422 0.0046125222 -330.40593 0 178800 -330.40593 -330.40593 -0.00014250402 -0.026069639 0.015757968 0.0098841585 -330.40593 0 178900 -330.40593 -330.40593 0.0030267609 0.0036267997 0.0030501414 0.0024033416 -330.40593 0 179000 -330.40593 -330.40593 -1.6722564e-06 -3.5104248e-06 -6.0380755e-06 4.5317311e-06 -330.40593 0 179041 -330.40593 -330.40593 1.3660658e-07 1.4056436e-07 1.3105819e-07 1.3819719e-07 -330.40593 0 Loop time of 0.643442 on 1 procs for 778 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 = -330.403473893 -330.405934575 -330.405934575 Force two-norm initial, final = 0.800895 4.72414e-10 Force max component initial, final = 0.678949 1.74182e-10 Final line search alpha, max atom move = 1 1.74182e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53301 | 0.53301 | 0.53301 | 0.0 | 82.84 Neigh | 0.028566 | 0.028566 | 0.028566 | 0.0 | 4.44 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 3.09 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.12 Other | | 0.06103 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 179041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179041 -330.35851 -330.35851 197.83197 -174.01197 213.82835 553.67952 -330.35851 0 179100 -330.3609 -330.3609 -7.8963549 -13.610638 -6.0622565 -4.0161701 -330.3609 0 179200 -330.36093 -330.36093 0.82313303 0.88729091 0.79098131 0.79112689 -330.36093 0 179300 -330.36093 -330.36093 0.21591156 0.20157361 -0.08652576 0.53268682 -330.36093 0 179400 -330.36093 -330.36093 -0.13951124 -0.1036763 -0.16032592 -0.15453149 -330.36093 0 179500 -330.36093 -330.36093 -7.5611711e-05 -0.00017276476 -0.00018359566 0.00012952529 -330.36093 0 179600 -330.36093 -330.36093 -1.9449343e-05 1.3018165e-05 -3.6177784e-05 -3.518841e-05 -330.36093 0 179700 -330.36093 -330.36093 -4.1983699e-07 -3.0417281e-06 -3.1480051e-06 4.9302222e-06 -330.36093 0 179800 -330.36093 -330.36093 -1.459098e-08 -3.8653482e-10 6.4586583e-08 -1.0797299e-07 -330.36093 0 179849 -330.36093 -330.36093 2.0416514e-09 3.9540191e-09 3.0736057e-09 -9.0267068e-10 -330.36093 0 Loop time of 0.798139 on 1 procs for 808 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 = -330.358508463 -330.360932257 -330.360932257 Force two-norm initial, final = 0.793245 1.01855e-11 Force max component initial, final = 0.685879 4.90008e-12 Final line search alpha, max atom move = 1 4.90008e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68744 | 0.68744 | 0.68744 | 0.0 | 86.13 Neigh | 0.024401 | 0.024401 | 0.024401 | 0.0 | 3.06 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 2.57 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.11 Other | | 0.06471 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 179849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179849 -330.3145 -330.3145 183.50815 -140.54264 182.21662 508.85047 -330.3145 0 179900 -330.31648 -330.31648 -5.3438527 -7.2162826 -5.8956696 -2.919606 -330.31648 0 180000 -330.31651 -330.31651 0.8286135 1.2737797 0.80807729 0.40398348 -330.31651 0 180100 -330.31651 -330.31651 -0.62901705 -1.2488338 -0.5235447 -0.11467263 -330.31651 0 180200 -330.31651 -330.31651 -0.24223404 -0.025156807 -0.2953033 -0.40624202 -330.31651 0 180300 -330.31651 -330.31651 -0.0060596796 0.037388297 -0.015800766 -0.03976657 -330.31651 0 180400 -330.31651 -330.31651 0.00014971098 0.00053548591 -2.4311248e-05 -6.2041736e-05 -330.31651 0 180500 -330.31651 -330.31651 6.9836547e-05 3.1373732e-05 6.8146597e-05 0.00010998931 -330.31651 0 180600 -330.31651 -330.31651 2.0904515e-08 -5.7745215e-08 3.7713774e-07 -2.5667898e-07 -330.31651 0 180700 -330.31651 -330.31651 4.6116118e-09 1.8824062e-08 2.3292034e-09 -7.3184298e-09 -330.31651 0 180709 -330.31651 -330.31651 -7.828925e-10 -2.3377322e-09 6.8538922e-11 -7.9484206e-11 -330.31651 0 Loop time of 1.1469 on 1 procs for 860 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 = -330.314504473 -330.316510399 -330.316510399 Force two-norm initial, final = 0.716993 3.91864e-12 Force max component initial, final = 0.630428 2.89724e-12 Final line search alpha, max atom move = 1 2.89724e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98807 | 0.98807 | 0.98807 | 0.0 | 86.15 Neigh | 0.019654 | 0.019654 | 0.019654 | 0.0 | 1.71 Comm | 0.05282 | 0.05282 | 0.05282 | 0.0 | 4.61 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.08 Other | | 0.08523 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 180709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180709 -330.27552 -330.27552 163.80951 -85.090966 146.52426 429.99524 -330.27552 0 180800 -330.27694 -330.27694 0.76138852 0.91012864 0.56099854 0.81303839 -330.27694 0 180900 -330.27695 -330.27695 -0.26667495 -0.40820459 -0.59882359 0.20700334 -330.27695 0 181000 -330.27695 -330.27695 -0.20493657 -0.10638194 -0.35343079 -0.15499699 -330.27695 0 181100 -330.27695 -330.27695 -0.001080262 0.032359676 0.015835412 -0.051435873 -330.27695 0 181200 -330.27695 -330.27695 0.00011512655 0.00032864467 -5.2079901e-05 6.8814882e-05 -330.27695 0 181300 -330.27695 -330.27695 1.585421e-06 8.7395441e-08 1.0431486e-06 3.6257191e-06 -330.27695 0 181336 -330.27695 -330.27695 1.5347773e-07 9.579073e-08 7.5885872e-08 2.8875659e-07 -330.27695 0 Loop time of 0.559503 on 1 procs for 627 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 = -330.275522375 -330.2769465 -330.2769465 Force two-norm initial, final = 0.594334 4.26329e-10 Force max component initial, final = 0.532798 3.57763e-10 Final line search alpha, max atom move = 1 3.57763e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45442 | 0.45442 | 0.45442 | 0.0 | 81.22 Neigh | 0.035653 | 0.035653 | 0.035653 | 0.0 | 6.37 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 3.02 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.12 Other | | 0.0517 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 181336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181336 -330.2447 -330.2447 136.20859 -25.126842 107.31321 326.43941 -330.2447 0 181400 -330.24552 -330.24552 4.2374947 4.6133996 5.0611601 3.0379243 -330.24552 0 181500 -330.24554 -330.24554 -0.26671784 -0.18418988 -0.24302172 -0.37294194 -330.24554 0 181600 -330.24554 -330.24554 0.12053596 -0.2197653 0.04316135 0.53821183 -330.24554 0 181700 -330.24554 -330.24554 -0.0046826944 0.0050523029 -0.013059845 -0.0060405417 -330.24554 0 181800 -330.24554 -330.24554 0.0003070236 0.0002745104 0.00087744088 -0.00023088047 -330.24554 0 181900 -330.24554 -330.24554 -2.2223092e-05 -3.4330878e-05 -1.2309552e-05 -2.0028844e-05 -330.24554 0 182000 -330.24554 -330.24554 9.4421314e-09 -2.7243226e-07 -9.7425553e-08 3.9818421e-07 -330.24554 0 182068 -330.24554 -330.24554 -8.0319911e-09 -7.536186e-09 -7.2876154e-09 -9.2721718e-09 -330.24554 0 Loop time of 1.01393 on 1 procs for 732 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.244703356 -330.245535243 -330.245535243 Force two-norm initial, final = 0.443968 1.96288e-11 Force max component initial, final = 0.404531 1.14899e-11 Final line search alpha, max atom move = 1 1.14899e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87671 | 0.87671 | 0.87671 | 0.0 | 86.47 Neigh | 0.014529 | 0.014529 | 0.014529 | 0.0 | 1.43 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 3.33 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.07 Other | | 0.0881 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 182068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182068 -330.22409 -330.22409 92.549053 10.987633 64.221198 202.43833 -330.22409 0 182100 -330.22442 -330.22442 -2.0622852 -1.5505999 -3.7801475 -0.85610809 -330.22442 0 182200 -330.22443 -330.22443 -0.090586657 -0.079032212 -0.14863495 -0.044092811 -330.22443 0 182300 -330.22443 -330.22443 -0.11696749 0.043150811 -0.26599347 -0.12805982 -330.22443 0 182400 -330.22443 -330.22443 -0.10867571 0.092181019 -0.25307821 -0.16512995 -330.22443 0 182500 -330.22443 -330.22443 -0.015300616 -0.031434106 -0.013821173 -0.00064656944 -330.22443 0 182600 -330.22443 -330.22443 -0.00031438384 -0.00055108735 -0.00050820494 0.00011614078 -330.22443 0 182604 -330.22443 -330.22443 -0.00011628029 -4.6007102e-05 2.856243e-05 -0.0003313962 -330.22443 0 Loop time of 0.516139 on 1 procs for 536 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 = -330.224090482 -330.224428885 -330.224428885 Force two-norm initial, final = 0.274772 8.01639e-07 Force max component initial, final = 0.250892 4.10713e-07 Final line search alpha, max atom move = 1 4.10713e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4212 | 0.4212 | 0.4212 | 0.0 | 81.61 Neigh | 0.011673 | 0.011673 | 0.011673 | 0.0 | 2.26 Comm | 0.012859 | 0.012859 | 0.012859 | 0.0 | 2.49 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.11 Other | | 0.06973 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 182604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182604 -330.21461 -330.21461 29.856446 7.5921991 18.514247 63.462894 -330.21461 0 182700 -330.21466 -330.21466 -1.5108865 -1.9623683 -2.056104 -0.51418718 -330.21466 0 182800 -330.21466 -330.21466 -0.32202574 -0.12481127 -0.55778656 -0.2834794 -330.21466 0 182900 -330.21466 -330.21466 -0.30473449 -0.53027819 -0.059911623 -0.32401367 -330.21466 0 183000 -330.21466 -330.21466 0.00060221364 0.0068595732 0.0073066291 -0.012359561 -330.21466 0 183033 -330.21466 -330.21466 -0.0044237602 -0.0063775855 -0.0047607587 -0.0021329363 -330.21466 0 Loop time of 0.448424 on 1 procs for 429 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 = -330.214614478 -330.214664461 -330.214664461 Force two-norm initial, final = 0.0878472 1.03193e-05 Force max component initial, final = 0.0786585 7.90477e-06 Final line search alpha, max atom move = 1 7.90477e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36668 | 0.36668 | 0.36668 | 0.0 | 81.77 Neigh | 0.022886 | 0.022886 | 0.022886 | 0.0 | 5.10 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 2.40 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.10 Other | | 0.04754 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183033 -330.21649 -330.21649 -41.921758 -18.409222 -27.515638 -79.840413 -330.21649 0 183100 -330.21655 -330.21655 -0.29256486 -2.6867861 1.9085492 -0.099457665 -330.21655 0 183200 -330.21655 -330.21655 0.013255545 0.015832939 0.039884425 -0.01595073 -330.21655 0 183300 -330.21655 -330.21655 0.065590962 0.068241827 0.071329941 0.057201118 -330.21655 0 183400 -330.21655 -330.21655 0.00022631864 -0.060191788 0.065613413 -0.0047426689 -330.21655 0 183500 -330.21655 -330.21655 -6.416775e-05 -0.00044777099 0.00016245833 9.2809405e-05 -330.21655 0 183600 -330.21655 -330.21655 2.933732e-08 1.2393657e-06 -7.6335189e-07 -3.8800183e-07 -330.21655 0 183686 -330.21655 -330.21655 -2.2077148e-09 -1.1388026e-09 -3.7997074e-09 -1.6846343e-09 -330.21655 0 Loop time of 0.733223 on 1 procs for 653 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 = -330.216494361 -330.216546675 -330.216546675 Force two-norm initial, final = 0.110897 8.81256e-12 Force max component initial, final = 0.0989598 4.70943e-12 Final line search alpha, max atom move = 1 4.70943e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61293 | 0.61293 | 0.61293 | 0.0 | 83.59 Neigh | 0.0083025 | 0.0083025 | 0.0083025 | 0.0 | 1.13 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 2.19 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.09511 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 183686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183686 -330.2296 -330.2296 -103.8674 -26.461148 -71.352024 -213.78902 -330.2296 0 183700 -330.22991 -330.22991 18.014778 -1.5000439 39.136645 16.407732 -330.22991 0 183800 -330.22994 -330.22994 -0.27216248 -0.29218222 -0.22726057 -0.29704465 -330.22994 0 183900 -330.22994 -330.22994 -0.13460164 -0.19289159 -0.3256464 0.11473308 -330.22994 0 184000 -330.22994 -330.22994 0.032545255 -0.15195843 0.012169686 0.23742451 -330.22994 0 184100 -330.22994 -330.22994 -0.18920713 -0.23260719 -0.20602028 -0.12899392 -330.22994 0 184200 -330.22994 -330.22994 -0.013839956 -0.024300252 -0.015852572 -0.0013670441 -330.22994 0 184300 -330.22994 -330.22994 0.0096136488 0.019330832 0.0056687002 0.0038414144 -330.22994 0 184400 -330.22994 -330.22994 6.6027452e-05 0.0011817157 -0.00099475186 1.1118539e-05 -330.22994 0 184471 -330.22994 -330.22994 -2.4179949e-07 8.7604808e-07 -1.6521338e-06 5.0687237e-08 -330.22994 0 Loop time of 0.653047 on 1 procs for 785 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 = -330.229600638 -330.229944297 -330.229944297 Force two-norm initial, final = 0.290889 1.08068e-08 Force max component initial, final = 0.264976 4.15668e-09 Final line search alpha, max atom move = 1 4.15668e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55869 | 0.55869 | 0.55869 | 0.0 | 85.55 Neigh | 0.010498 | 0.010498 | 0.010498 | 0.0 | 1.61 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 2.95 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.12 Other | | 0.06366 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 184471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184471 -330.25325 -330.25325 -146.38628 2.6638605 -111.21604 -330.60666 -330.25325 0 184500 -330.25404 -330.25404 8.3094459 14.93304 0.32399883 9.671299 -330.25404 0 184600 -330.25409 -330.25409 -0.041634017 1.9518333 0.28052718 -2.3572626 -330.25409 0 184700 -330.25409 -330.25409 0.017661142 0.064732444 0.0649303 -0.076679319 -330.25409 0 184800 -330.25409 -330.25409 0.032409632 0.029989534 0.024379715 0.042859647 -330.25409 0 184900 -330.25409 -330.25409 0.00012399188 -7.2573186e-05 0.00029546864 0.0001490802 -330.25409 0 184911 -330.25409 -330.25409 0.00013783062 0.00019000036 8.7471977e-05 0.00013601952 -330.25409 0 Loop time of 0.480857 on 1 procs for 440 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 = -330.253250689 -330.25409047 -330.25409047 Force two-norm initial, final = 0.447414 3.29977e-07 Force max component initial, final = 0.409727 2.35433e-07 Final line search alpha, max atom move = 1 2.35433e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41183 | 0.41183 | 0.41183 | 0.0 | 85.64 Neigh | 0.020567 | 0.020567 | 0.020567 | 0.0 | 4.28 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 2.48 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.03602 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 184911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184911 -330.28581 -330.28581 -173.32051 55.786273 -146.47514 -429.27266 -330.28581 0 185000 -330.28725 -330.28725 -8.2203088 -16.157726 -11.543325 3.0401245 -330.28725 0 185100 -330.28726 -330.28726 -1.1426307 0.6786116 -2.411592 -1.6949116 -330.28726 0 185200 -330.28726 -330.28726 -0.54798871 0.27267836 -0.38884628 -1.5277982 -330.28726 0 185300 -330.28726 -330.28726 -0.15082265 -0.73442265 -0.085438782 0.3673935 -330.28726 0 185400 -330.28726 -330.28726 0.0025878128 0.031039509 -0.025651951 0.0023758805 -330.28726 0 185500 -330.28726 -330.28726 -0.0020238615 -0.0020856153 -0.0017793002 -0.0022066689 -330.28726 0 185600 -330.28726 -330.28726 -2.820331e-05 -3.7832656e-05 -5.7693749e-05 1.0916475e-05 -330.28726 0 185700 -330.28726 -330.28726 -2.0435847e-08 -3.6830639e-08 9.7873827e-09 -3.4264285e-08 -330.28726 0 185775 -330.28726 -330.28726 -1.9122207e-08 -2.3854464e-08 -1.1502841e-08 -2.2009317e-08 -330.28726 0 Loop time of 0.897009 on 1 procs for 864 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 = -330.285806975 -330.287256441 -330.287256441 Force two-norm initial, final = 0.585639 4.34438e-11 Force max component initial, final = 0.531942 2.95522e-11 Final line search alpha, max atom move = 1 2.95522e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71172 | 0.71172 | 0.71172 | 0.0 | 79.34 Neigh | 0.042979 | 0.042979 | 0.042979 | 0.0 | 4.79 Comm | 0.062228 | 0.062228 | 0.062228 | 0.0 | 6.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.09 Other | | 0.07907 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 185775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185775 -330.32466 -330.32466 -193.32154 106.72463 -178.1239 -508.56533 -330.32466 0 185800 -330.32658 -330.32658 -15.261528 -17.086053 -0.62872354 -28.069809 -330.32658 0 185900 -330.32674 -330.32674 1.3354647 -1.2916511 6.0944515 -0.7964062 -330.32674 0 186000 -330.32674 -330.32674 -0.15598586 -0.14964317 -0.15577338 -0.16254102 -330.32674 0 186100 -330.32674 -330.32674 0.0089530898 0.028543813 0.03910535 -0.040789894 -330.32674 0 186200 -330.32674 -330.32674 -0.015254075 -0.010216529 -0.023856378 -0.011689318 -330.32674 0 186214 -330.32674 -330.32674 -7.6237e-05 -0.00056055165 -0.00092395278 0.0012557934 -330.32674 0 Loop time of 0.789952 on 1 procs for 439 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 = -330.324660243 -330.32674468 -330.32674468 Force two-norm initial, final = 0.70286 2.63811e-06 Force max component initial, final = 0.63011 1.55612e-06 Final line search alpha, max atom move = 1 1.55612e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60111 | 0.60111 | 0.60111 | 0.0 | 76.09 Neigh | 0.093009 | 0.093009 | 0.093009 | 0.0 | 11.77 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 3.26 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.05 Other | | 0.06954 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 186214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186214 -330.36637 -330.36637 -208.23609 139.79956 -206.62902 -557.87882 -330.36637 0 186300 -330.36893 -330.36893 -2.2420955 -5.3106349 1.569153 -2.9848046 -330.36893 0 186400 -330.36896 -330.36896 -6.221361 -5.1813118 -10.102972 -3.3797992 -330.36896 0 186500 -330.36896 -330.36896 0.64261208 0.50346185 0.57735843 0.84701595 -330.36896 0 186600 -330.36896 -330.36896 -0.011613588 -0.010981386 -0.010608653 -0.013250724 -330.36896 0 186665 -330.36896 -330.36896 0.00021829465 0.00045623356 -5.1422814e-05 0.00025007321 -330.36896 0 Loop time of 0.544122 on 1 procs for 451 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366373301 -330.36896218 -330.36896218 Force two-norm initial, final = 0.780847 6.66332e-07 Force max component initial, final = 0.691101 5.64936e-07 Final line search alpha, max atom move = 1 5.64936e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44113 | 0.44113 | 0.44113 | 0.0 | 81.07 Neigh | 0.05346 | 0.05346 | 0.05346 | 0.0 | 9.83 Comm | 0.013415 | 0.013415 | 0.013415 | 0.0 | 2.47 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.08 Other | | 0.03558 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186665 -330.4064 -330.4064 -208.72447 157.63087 -229.0938 -554.71047 -330.4064 0 186700 -330.40891 -330.40891 -0.22901605 40.233606 -15.92708 -24.993575 -330.40891 0 186800 -330.40909 -330.40909 0.057559651 -0.56858559 1.540241 -0.79897645 -330.40909 0 186900 -330.4091 -330.4091 -1.1923391 -2.1890283 -0.96023074 -0.42775838 -330.4091 0 187000 -330.4091 -330.4091 -0.41086222 -1.0853468 -0.098838867 -0.048400985 -330.4091 0 187100 -330.4091 -330.4091 -0.010833472 0.085990088 0.13701272 -0.25550323 -330.4091 0 187200 -330.4091 -330.4091 0.0024334039 -0.034055607 -0.029088091 0.07044391 -330.4091 0 187273 -330.4091 -330.4091 0.008292245 0.011745297 0.003980919 0.0091505187 -330.4091 0 Loop time of 1.12021 on 1 procs for 608 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406402027 -330.409097093 -330.409097093 Force two-norm initial, final = 0.791923 2.11521e-05 Force max component initial, final = 0.687059 1.45404e-05 Final line search alpha, max atom move = 1 1.45404e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89826 | 0.89826 | 0.89826 | 0.0 | 80.19 Neigh | 0.078064 | 0.078064 | 0.078064 | 0.0 | 6.97 Comm | 0.057889 | 0.057889 | 0.057889 | 0.0 | 5.17 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.06 Other | | 0.08525 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 187273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187273 -330.43848 -330.43848 -180.99264 167.64302 -239.37321 -471.24772 -330.43848 0 187300 -330.44041 -330.44041 -132.36917 -89.030184 -205.07432 -103.003 -330.44041 0 187400 -330.44061 -330.44061 1.1923684 8.4268063 -3.7276774 -1.1220237 -330.44061 0 187500 -330.44062 -330.44062 0.36278 -0.44678192 1.0250715 0.51005041 -330.44062 0 187600 -330.44062 -330.44062 0.0094048562 -0.21738486 0.26822173 -0.022622305 -330.44062 0 187700 -330.44062 -330.44062 -0.075550864 -0.14229894 0.14645628 -0.23080993 -330.44062 0 187800 -330.44062 -330.44062 -0.030235198 -0.021661636 -0.059609679 -0.0094342797 -330.44062 0 187899 -330.44062 -330.44062 0.001441826 -0.0057714816 0.0062891751 0.0038077845 -330.44062 0 Loop time of 0.77581 on 1 procs for 626 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.438478309 -330.440619283 -330.440619283 Force two-norm initial, final = 0.706442 1.24088e-05 Force max component initial, final = 0.583581 7.78865e-06 Final line search alpha, max atom move = 1 7.78865e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65405 | 0.65405 | 0.65405 | 0.0 | 84.31 Neigh | 0.050767 | 0.050767 | 0.050767 | 0.0 | 6.54 Comm | 0.017201 | 0.017201 | 0.017201 | 0.0 | 2.22 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.09 Other | | 0.05297 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187899 -330.45471 -330.45471 -111.24937 174.26658 -228.572 -279.4427 -330.45471 0 187900 -330.45479 -330.45479 150.48441 268.22012 83.934147 99.298958 -330.45479 0 188000 -330.45567 -330.45567 1.5721977 1.6596067 1.2536733 1.8033131 -330.45567 0 188100 -330.45568 -330.45568 0.19207648 0.026561542 0.19240854 0.35725935 -330.45568 0 188200 -330.45568 -330.45568 -0.087595455 -0.19104736 0.10070738 -0.17244639 -330.45568 0 188300 -330.45568 -330.45568 -0.044021562 -0.066729473 0.51469134 -0.58002656 -330.45568 0 188400 -330.45568 -330.45568 0.0026345748 -0.0050612332 -5.3927236e-05 0.013018885 -330.45568 0 188450 -330.45568 -330.45568 0.00680848 0.017813808 0.0078429301 -0.0052312984 -330.45568 0 Loop time of 0.53917 on 1 procs for 551 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 = -330.45471061 -330.45567694 -330.45567694 Force two-norm initial, final = 0.507639 2.54505e-05 Force max component initial, final = 0.346001 2.2047e-05 Final line search alpha, max atom move = 1 2.2047e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41698 | 0.41698 | 0.41698 | 0.0 | 77.34 Neigh | 0.042276 | 0.042276 | 0.042276 | 0.0 | 7.84 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 3.09 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.11 Other | | 0.06255 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 188450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188450 -330.44753 -330.44753 15.128923 188.40363 -190.35509 47.338231 -330.44753 0 188500 -330.44773 -330.44773 -0.39729942 0.88575678 1.1048838 -3.1825388 -330.44773 0 188600 -330.44774 -330.44774 -0.2640032 -1.8876345 1.8620869 -0.76646201 -330.44774 0 188700 -330.44774 -330.44774 -0.2049199 -0.22909346 -0.12427679 -0.26138945 -330.44774 0 188800 -330.44774 -330.44774 -0.049443488 0.081684603 -0.2065438 -0.023471268 -330.44774 0 188900 -330.44774 -330.44774 -0.013651502 -0.0042794594 -0.0387121 0.0020370537 -330.44774 0 189000 -330.44774 -330.44774 -0.00057530627 -0.00060541008 -0.00050267968 -0.00061782906 -330.44774 0 189055 -330.44774 -330.44774 2.8289564e-05 8.6313625e-05 2.3172659e-05 -2.4617591e-05 -330.44774 0 Loop time of 0.554883 on 1 procs for 605 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 = -330.447525176 -330.447744214 -330.447744214 Force two-norm initial, final = 0.339457 1.78057e-07 Force max component initial, final = 0.23567 1.06836e-07 Final line search alpha, max atom move = 1 1.06836e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46251 | 0.46251 | 0.46251 | 0.0 | 83.35 Neigh | 0.017704 | 0.017704 | 0.017704 | 0.0 | 3.19 Comm | 0.01618 | 0.01618 | 0.01618 | 0.0 | 2.92 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.11 Other | | 0.05774 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 189055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189055 -330.41083 -330.41083 236.6513 258.27198 -141.44422 593.12615 -330.41083 0 189100 -330.41363 -330.41363 -6.6915458 -11.35603 -12.314704 3.5960963 -330.41363 0 189200 -330.41375 -330.41375 -0.48646678 0.14717992 -1.2851906 -0.32138969 -330.41375 0 189300 -330.41375 -330.41375 -3.1681357 -3.7520028 -3.466661 -2.2857432 -330.41375 0 189400 -330.41375 -330.41375 -0.24903151 -0.20028321 -0.30421573 -0.2425956 -330.41375 0 189500 -330.41375 -330.41375 -0.39485812 -0.41572935 -0.29793714 -0.47090786 -330.41375 0 189600 -330.41375 -330.41375 0.0043211409 0.0064992627 0.010614267 -0.0041501067 -330.41375 0 189700 -330.41375 -330.41375 4.5428199e-05 0.00011726392 0.00012507725 -0.00010605657 -330.41375 0 189733 -330.41375 -330.41375 -0.00022741572 -0.00016677768 -0.00039141635 -0.00012405314 -330.41375 0 Loop time of 0.653921 on 1 procs for 678 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 = -330.410829502 -330.413754629 -330.413754629 Force two-norm initial, final = 0.84633 5.77534e-07 Force max component initial, final = 0.734331 4.84821e-07 Final line search alpha, max atom move = 1 4.84821e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54056 | 0.54056 | 0.54056 | 0.0 | 82.66 Neigh | 0.03874 | 0.03874 | 0.03874 | 0.0 | 5.92 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 2.85 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.11 Other | | 0.05512 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 189733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189733 -330.34654 -330.34654 406.80683 269.88808 -94.448627 1044.981 -330.34654 0 189800 -330.3542 -330.3542 36.045824 66.597833 28.830279 12.709359 -330.3542 0 189900 -330.35434 -330.35434 1.3641126 0.35114209 3.3316853 0.40951047 -330.35434 0 190000 -330.35434 -330.35434 0.3073078 0.11180673 0.18558785 0.62452881 -330.35434 0 190100 -330.35434 -330.35434 2.5288402 3.7511201 2.6875388 1.1478618 -330.35434 0 190200 -330.35434 -330.35434 -0.10082135 0.11091393 -0.18938078 -0.22399719 -330.35434 0 190300 -330.35434 -330.35434 -0.022373057 -0.048370419 -0.0025715331 -0.016177218 -330.35434 0 190400 -330.35434 -330.35434 -0.00074293074 0.00048180527 -0.0029957839 0.00028518642 -330.35434 0 190500 -330.35434 -330.35434 6.366207e-07 0.00040726962 0.0004598769 -0.00086523665 -330.35434 0 190600 -330.35434 -330.35434 -7.0080198e-07 -4.0110304e-07 -3.9353915e-07 -1.3077637e-06 -330.35434 0 190644 -330.35434 -330.35434 1.4032188e-08 1.3410051e-08 1.5753707e-08 1.2932807e-08 -330.35434 0 Loop time of 1.12966 on 1 procs for 911 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 = -330.346537178 -330.354342654 -330.354342654 Force two-norm initial, final = 1.39042 3.4393e-11 Force max component initial, final = 1.29399 1.95175e-11 Final line search alpha, max atom move = 1 1.95175e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94118 | 0.94118 | 0.94118 | 0.0 | 83.32 Neigh | 0.050883 | 0.050883 | 0.050883 | 0.0 | 4.50 Comm | 0.024497 | 0.024497 | 0.024497 | 0.0 | 2.17 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.09 Other | | 0.1119 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 190644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190644 -330.26489 -330.26489 481.48612 212.33858 -47.067272 1279.187 -330.26489 0 190700 -330.27578 -330.27578 16.054041 20.419307 30.343223 -2.6004071 -330.27578 0 190800 -330.27596 -330.27596 4.4201941 20.269834 -8.8290242 1.8197725 -330.27596 0 190900 -330.27596 -330.27596 0.36236664 -0.43095 0.75769727 0.76035264 -330.27596 0 191000 -330.27596 -330.27596 0.38348409 0.38581574 0.37212909 0.39250743 -330.27596 0 191100 -330.27596 -330.27596 -0.30294266 -0.10571534 -0.43035706 -0.37275557 -330.27596 0 191200 -330.27596 -330.27596 -0.34126599 -0.19905414 -0.55501467 -0.26972914 -330.27596 0 191300 -330.27596 -330.27596 -0.056736005 -0.056272623 -0.073967381 -0.039968012 -330.27596 0 191400 -330.27596 -330.27596 0.001043939 0.0043458022 -0.00011773229 -0.001096253 -330.27596 0 191500 -330.27596 -330.27596 0.00012639766 0.00013804331 0.00053241163 -0.00029126197 -330.27596 0 191600 -330.27596 -330.27596 2.611677e-06 5.6514731e-06 1.2569259e-05 -1.0385701e-05 -330.27596 0 191700 -330.27596 -330.27596 8.5750641e-07 8.0098812e-07 8.193345e-07 9.5219662e-07 -330.27596 0 191725 -330.27596 -330.27596 8.6540711e-07 3.9252485e-07 5.9133581e-07 1.6123607e-06 -330.27596 0 Loop time of 1.14565 on 1 procs for 1081 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 = -330.264890438 -330.27595804 -330.27595804 Force two-norm initial, final = 1.66846 2.18593e-09 Force max component initial, final = 1.58446 1.99658e-09 Final line search alpha, max atom move = 1 1.99658e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97592 | 0.97592 | 0.97592 | 0.0 | 85.19 Neigh | 0.043397 | 0.043397 | 0.043397 | 0.0 | 3.79 Comm | 0.027227 | 0.027227 | 0.027227 | 0.0 | 2.38 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.10 Other | | 0.09774 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 191725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191725 -330.17434 -330.17434 506.36564 141.51315 -6.7757812 1384.3596 -330.17434 0 191800 -330.18667 -330.18667 -37.370021 -14.783945 -59.385227 -37.94089 -330.18667 0 191900 -330.18684 -330.18684 0.29359233 0.30857066 1.1750275 -0.60282118 -330.18684 0 192000 -330.18684 -330.18684 -0.075174136 -1.1658307 -1.035659 1.9759673 -330.18684 0 192100 -330.18684 -330.18684 -0.1531281 -0.69434194 0.094936933 0.14002069 -330.18684 0 192200 -330.18684 -330.18684 -0.011499683 -0.010743841 -0.013548907 -0.010206302 -330.18684 0 192300 -330.18684 -330.18684 -4.4001109e-05 -0.00027863175 -6.2537017e-05 0.00020916544 -330.18684 0 192400 -330.18684 -330.18684 2.5243384e-08 -4.7200139e-08 -1.5457092e-07 2.7750121e-07 -330.18684 0 192478 -330.18684 -330.18684 -1.5141554e-07 -3.3031412e-07 -2.2648498e-07 1.0255249e-07 -330.18684 0 Loop time of 0.767761 on 1 procs for 753 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.174340785 -330.186839113 -330.186839113 Force two-norm initial, final = 1.79058 5.1663e-10 Force max component initial, final = 1.7153 4.09512e-10 Final line search alpha, max atom move = 1 4.09512e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63663 | 0.63663 | 0.63663 | 0.0 | 82.92 Neigh | 0.048818 | 0.048818 | 0.048818 | 0.0 | 6.36 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 2.61 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.10 Other | | 0.06138 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 192478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192478 -330.08182 -330.08182 501.50148 76.370273 20.830838 1407.3033 -330.08182 0 192500 -330.09346 -330.09346 82.03484 44.312797 192.86191 8.9298125 -330.09346 0 192600 -330.09431 -330.09431 0.089437328 5.5165811 -1.5493505 -3.6989186 -330.09431 0 192700 -330.09432 -330.09432 2.1253855 5.0959689 -3.7942883 5.0744757 -330.09432 0 192800 -330.09432 -330.09432 0.29921175 0.59437821 0.51656875 -0.2133117 -330.09432 0 192900 -330.09432 -330.09432 0.093242831 0.21300209 -0.013600845 0.080327245 -330.09432 0 193000 -330.09432 -330.09432 -0.0005600345 0.014594313 -0.0155042 -0.0007702161 -330.09432 0 193100 -330.09432 -330.09432 -1.4459485e-05 0.00074193602 0.00088041059 -0.0016657251 -330.09432 0 193200 -330.09432 -330.09432 -1.1441407e-07 -2.7110234e-06 2.4483831e-06 -8.0601988e-08 -330.09432 0 193203 -330.09432 -330.09432 6.3308563e-07 6.1387146e-06 6.9013209e-06 -1.1140779e-05 -330.09432 0 Loop time of 0.746587 on 1 procs for 725 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 = -330.081823836 -330.094317999 -330.094317999 Force two-norm initial, final = 1.81327 3.16167e-08 Force max component initial, final = 1.74435 1.38056e-08 Final line search alpha, max atom move = 1 1.38056e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62978 | 0.62978 | 0.62978 | 0.0 | 84.35 Neigh | 0.037442 | 0.037442 | 0.037442 | 0.0 | 5.02 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 2.65 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.10 Other | | 0.05868 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193203 -329.99259 -329.99259 479.3151 28.00492 38.336907 1371.6035 -329.99259 0 193300 -330.00403 -330.00403 -15.546452 -29.814724 -5.4610308 -11.363601 -330.00403 0 193400 -330.00409 -330.00409 -0.48294514 -0.51266665 -0.41318322 -0.52298555 -330.00409 0 193500 -330.00409 -330.00409 -0.34998501 -0.012686452 -0.32567074 -0.71159782 -330.00409 0 193600 -330.00409 -330.00409 0.010868775 -0.41583417 0.4017747 0.046665793 -330.00409 0 193700 -330.00409 -330.00409 0.043797959 0.028521217 0.056664601 0.046208058 -330.00409 0 193800 -330.00409 -330.00409 0.011785902 0.010958092 0.01201959 0.012380023 -330.00409 0 193900 -330.00409 -330.00409 0.00018529155 0.00033472086 0.0020759068 -0.001854753 -330.00409 0 193941 -330.00409 -330.00409 -0.0053025413 -0.0081880639 -0.0028798129 -0.0048397469 -330.00409 0 Loop time of 0.763095 on 1 procs for 738 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 = -329.992588375 -330.004088222 -330.004088222 Force two-norm initial, final = 1.76434 1.23553e-05 Force max component initial, final = 1.70073 1.01589e-05 Final line search alpha, max atom move = 1 1.01589e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64897 | 0.64897 | 0.64897 | 0.0 | 85.05 Neigh | 0.037145 | 0.037145 | 0.037145 | 0.0 | 4.87 Comm | 0.019387 | 0.019387 | 0.019387 | 0.0 | 2.54 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.05665 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 193941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193941 -329.91041 -329.91041 446.35371 -0.13568821 49.547346 1289.6495 -329.91041 0 194000 -329.92008 -329.92008 -16.878615 -78.70875 41.499379 -13.426474 -329.92008 0 194100 -329.92029 -329.92029 -5.7167827 -3.989663 -6.1803849 -6.9803004 -329.92029 0 194200 -329.9203 -329.9203 -0.27852644 1.3347792 -0.6586996 -1.5116589 -329.9203 0 194300 -329.9203 -329.9203 0.0029833552 -0.018910262 0.035932959 -0.0080726307 -329.9203 0 194400 -329.9203 -329.9203 0.014861906 0.011474009 -0.0014284109 0.034540118 -329.9203 0 194500 -329.9203 -329.9203 0.012623315 0.041502163 0.0055504063 -0.009182623 -329.9203 0 194600 -329.9203 -329.9203 0.0016564534 0.0034573161 0.0015611825 -4.913848e-05 -329.9203 0 194603 -329.9203 -329.9203 -0.0018393016 -0.010045265 -0.00017104926 0.0046984096 -329.9203 0 Loop time of 0.741641 on 1 procs for 662 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 = -329.91040647 -329.920296921 -329.920296921 Force two-norm initial, final = 1.6579 1.62429e-05 Force max component initial, final = 1.5997 1.24673e-05 Final line search alpha, max atom move = 1 1.24673e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59795 | 0.59795 | 0.59795 | 0.0 | 80.62 Neigh | 0.048215 | 0.048215 | 0.048215 | 0.0 | 6.50 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 2.63 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.09 Other | | 0.07513 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 194603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194603 -329.83759 -329.83759 399.04195 -21.448539 51.357897 1167.2165 -329.83759 0 194700 -329.84544 -329.84544 -7.1138159 -1.2289033 -4.4274456 -15.685099 -329.84544 0 194800 -329.84551 -329.84551 -0.71750463 -3.9108461 1.2058841 0.55244813 -329.84551 0 194900 -329.84551 -329.84551 0.2548081 0.32825471 0.19888831 0.23728128 -329.84551 0 194951 -329.84551 -329.84551 -0.012865563 0.015832179 -0.007333994 -0.047094873 -329.84551 0 Loop time of 0.337968 on 1 procs for 348 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.837585857 -329.84551444 -329.84551444 Force two-norm initial, final = 1.5002 0.000107975 Force max component initial, final = 1.44835 5.84304e-05 Final line search alpha, max atom move = 1 5.84304e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24684 | 0.24684 | 0.24684 | 0.0 | 73.04 Neigh | 0.05081 | 0.05081 | 0.05081 | 0.0 | 15.03 Comm | 0.011812 | 0.011812 | 0.011812 | 0.0 | 3.49 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.11 Other | | 0.02808 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 123 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194951 -329.77486 -329.77486 337.24248 -44.709133 42.396277 1014.0403 -329.77486 0 195000 -329.78063 -329.78063 34.764833 1.0804144 91.8097 11.404386 -329.78063 0 195100 -329.78075 -329.78075 -0.84830802 -3.4267638 1.9744704 -1.0926308 -329.78075 0 195200 -329.78075 -329.78075 -1.5064948 -2.3085606 -1.6630885 -0.54783537 -329.78075 0 195300 -329.78075 -329.78075 0.0013960778 -0.021123924 0.025858464 -0.0005463069 -329.78075 0 195400 -329.78075 -329.78075 -0.0010413097 -0.00052448961 -0.0016052055 -0.00099423389 -329.78075 0 195436 -329.78075 -329.78075 -1.6650645e-07 1.9192535e-05 1.9634657e-05 -3.9326711e-05 -329.78075 0 Loop time of 0.528019 on 1 procs for 485 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 = -329.774857737 -329.780751778 -329.780751778 Force two-norm initial, final = 1.30368 6.32854e-08 Force max component initial, final = 1.25869 4.88095e-08 Final line search alpha, max atom move = 1 4.88095e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44454 | 0.44454 | 0.44454 | 0.0 | 84.19 Neigh | 0.030398 | 0.030398 | 0.030398 | 0.0 | 5.76 Comm | 0.013562 | 0.013562 | 0.013562 | 0.0 | 2.57 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.03893 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 195436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195436 -329.72202 -329.72202 270.28356 -62.021411 27.873373 844.99872 -329.72202 0 195500 -329.72602 -329.72602 -36.317517 -105.64722 33.963461 -37.268792 -329.72602 0 195600 -329.72608 -329.72608 -0.11432938 0.062941683 -0.65366987 0.24774004 -329.72608 0 195700 -329.72608 -329.72608 0.52707067 0.44759212 0.59956095 0.53405893 -329.72608 0 195800 -329.72608 -329.72608 0.048870478 0.0034970089 0.062730943 0.080383481 -329.72608 0 195900 -329.72608 -329.72608 0.00063610957 0.00019059244 0.0010066739 0.00071106243 -329.72608 0 196000 -329.72608 -329.72608 0.00035829008 0.00026049558 0.00034221903 0.00047215564 -329.72608 0 196051 -329.72608 -329.72608 -2.8454891e-07 1.493976e-07 -2.2674272e-06 1.2643829e-06 -329.72608 0 Loop time of 0.940136 on 1 procs for 615 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.722020655 -329.726081587 -329.726081587 Force two-norm initial, final = 1.08753 8.65704e-09 Force max component initial, final = 1.04917 2.81584e-09 Final line search alpha, max atom move = 1 2.81584e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76268 | 0.76268 | 0.76268 | 0.0 | 81.12 Neigh | 0.062769 | 0.062769 | 0.062769 | 0.0 | 6.68 Comm | 0.044105 | 0.044105 | 0.044105 | 0.0 | 4.69 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.06987 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 196051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196051 -329.67884 -329.67884 207.90855 -62.387267 13.822792 672.29014 -329.67884 0 196100 -329.68134 -329.68134 -8.2445048 -9.6944754 -9.9446451 -5.094394 -329.68134 0 196200 -329.68141 -329.68141 2.609349 3.2072264 4.4836334 0.13718731 -329.68141 0 196300 -329.68141 -329.68141 0.60496875 1.2734804 -0.11533877 0.65676457 -329.68141 0 196400 -329.68141 -329.68141 0.26797206 0.46328985 -0.093460057 0.43408638 -329.68141 0 196500 -329.68141 -329.68141 0.048615112 0.37995128 -0.026495846 -0.2076101 -329.68141 0 196600 -329.68141 -329.68141 0.12605098 0.22758625 0.032672311 0.11789438 -329.68141 0 196700 -329.68141 -329.68141 -0.017248103 -0.11480159 0.02573721 0.037320075 -329.68141 0 196753 -329.68141 -329.68141 0.011803038 0.028110334 0.009296824 -0.001998044 -329.68141 0 Loop time of 0.586049 on 1 procs for 702 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 = -329.678841618 -329.681411069 -329.681411069 Force two-norm initial, final = 0.866258 3.7845e-05 Force max component initial, final = 0.834919 3.49201e-05 Final line search alpha, max atom move = 1 3.49201e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48597 | 0.48597 | 0.48597 | 0.0 | 82.92 Neigh | 0.028724 | 0.028724 | 0.028724 | 0.0 | 4.90 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 3.08 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.11 Other | | 0.05254 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 196753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196753 -329.64547 -329.64547 155.2451 -41.00761 3.5606851 503.18223 -329.64547 0 196800 -329.64687 -329.64687 4.5920082 7.7566449 -5.8602134 11.879593 -329.64687 0 196900 -329.64692 -329.64692 1.1896144 0.94729162 1.4579575 1.1635941 -329.64692 0 197000 -329.64692 -329.64692 0.5219975 0.20065169 0.61964941 0.74569139 -329.64692 0 197100 -329.64692 -329.64692 0.40949301 0.60385648 0.27053619 0.35408635 -329.64692 0 197200 -329.64692 -329.64692 -0.17882139 -0.6245159 0.3510819 -0.26303015 -329.64692 0 197300 -329.64692 -329.64692 -0.038136724 -0.061331511 -0.066086254 0.013007593 -329.64692 0 197400 -329.64692 -329.64692 -0.022011368 -0.013437459 -0.030578016 -0.022018628 -329.64692 0 197500 -329.64692 -329.64692 0.026872175 0.14362448 0.0051233052 -0.068131265 -329.64692 0 197600 -329.64692 -329.64692 -0.00010477225 0.00018381275 0.001567957 -0.0020660865 -329.64692 0 197700 -329.64692 -329.64692 -1.9214619e-05 -1.4008921e-05 -2.1795202e-05 -2.1839735e-05 -329.64692 0 197800 -329.64692 -329.64692 4.255599e-07 -2.0279584e-07 5.5823367e-07 9.2124187e-07 -329.64692 0 197895 -329.64692 -329.64692 7.4613513e-10 -1.316413e-09 -8.4229499e-10 4.3971134e-09 -329.64692 0 Loop time of 1.0513 on 1 procs for 1142 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645471546 -329.646922357 -329.646922357 Force two-norm initial, final = 0.647762 7.75342e-12 Force max component initial, final = 0.625015 5.46145e-12 Final line search alpha, max atom move = 1 5.46145e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88241 | 0.88241 | 0.88241 | 0.0 | 83.93 Neigh | 0.028316 | 0.028316 | 0.028316 | 0.0 | 2.69 Comm | 0.03998 | 0.03998 | 0.03998 | 0.0 | 3.80 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.10 Other | | 0.09932 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 197895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197895 -329.62252 -329.62252 109.50015 -7.749547 -1.9501508 338.20013 -329.62252 0 197900 -329.62295 -329.62295 -54.089685 -111.70775 -131.56002 80.998718 -329.62295 0 198000 -329.62319 -329.62319 -3.4581262 2.749233 -5.3405651 -7.7830466 -329.62319 0 198100 -329.62319 -329.62319 -0.15070982 -0.041730803 -0.14932556 -0.2610731 -329.62319 0 198200 -329.62319 -329.62319 -0.13902852 0.071279841 -0.36703187 -0.12133353 -329.62319 0 198300 -329.62319 -329.62319 6.7826908e-06 -0.0084679351 0.0020502463 0.0064380368 -329.62319 0 198400 -329.62319 -329.62319 5.216261e-05 -0.0028088648 0.003902584 -0.00093723141 -329.62319 0 198467 -329.62319 -329.62319 -0.00027297776 -0.00023086622 -0.000104138 -0.00048392905 -329.62319 0 Loop time of 0.478827 on 1 procs for 572 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.622520678 -329.623190592 -329.623190592 Force two-norm initial, final = 0.434359 6.8095e-07 Force max component initial, final = 0.420144 6.01166e-07 Final line search alpha, max atom move = 1 6.01166e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38791 | 0.38791 | 0.38791 | 0.0 | 81.01 Neigh | 0.030651 | 0.030651 | 0.030651 | 0.0 | 6.40 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 3.17 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.12 Other | | 0.04439 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 198467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198467 -329.61076 -329.61076 59.958768 11.192723 -2.9846592 171.66824 -329.61076 0 198500 -329.61094 -329.61094 -4.7676848 -1.1592102 -6.9995008 -6.1443435 -329.61094 0 198600 -329.61095 -329.61095 1.2869965 2.3088909 0.7664367 0.78566184 -329.61095 0 198700 -329.61095 -329.61095 0.45030882 0.36614426 1.2996412 -0.31485898 -329.61095 0 198800 -329.61095 -329.61095 0.28962215 0.39262027 -0.12428707 0.60053324 -329.61095 0 198900 -329.61095 -329.61095 0.0063994505 0.010718766 -0.0046846787 0.013164264 -329.61095 0 199000 -329.61095 -329.61095 0.0049326013 0.0073250365 -0.0088486476 0.016321415 -329.61095 0 199100 -329.61095 -329.61095 0.00020773779 -0.00089343221 0.0018925454 -0.0003758998 -329.61095 0 199200 -329.61095 -329.61095 2.0768074e-05 8.5449786e-05 -4.0817119e-05 1.7671554e-05 -329.61095 0 199300 -329.61095 -329.61095 9.1994832e-09 4.5501943e-08 5.9785532e-08 -7.7689026e-08 -329.61095 0 199400 -329.61095 -329.61095 -2.1618997e-08 -1.5341346e-08 -2.8630431e-08 -2.0885213e-08 -329.61095 0 199421 -329.61095 -329.61095 3.8327217e-08 1.4267745e-08 5.1241212e-08 4.9472692e-08 -329.61095 0 Loop time of 0.891211 on 1 procs for 954 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 = -329.610764659 -329.610950889 -329.610950889 Force two-norm initial, final = 0.22139 9.07006e-11 Force max component initial, final = 0.213283 6.36674e-11 Final line search alpha, max atom move = 1 6.36674e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77389 | 0.77389 | 0.77389 | 0.0 | 86.84 Neigh | 0.0153 | 0.0153 | 0.0153 | 0.0 | 1.72 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 2.63 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.12 Other | | 0.07731 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199421 -329.61065 -329.61065 0.36908599 1.2085732 -1.2359557 1.1346404 -329.61065 0 199500 -329.61066 -329.61066 0.70091609 0.35101325 0.23657353 1.5151615 -329.61066 0 199600 -329.61066 -329.61066 0.95232441 1.0554414 1.3965259 0.40500585 -329.61066 0 199700 -329.61066 -329.61066 0.43768738 0.73282296 0.31945055 0.26078863 -329.61066 0 199800 -329.61066 -329.61066 -0.019651859 -0.048888071 -0.02514271 0.015075204 -329.61066 0 199900 -329.61066 -329.61066 -0.025745632 -0.025407952 -0.023475847 -0.028353096 -329.61066 0 200000 -329.61066 -329.61066 -0.023176297 -0.0037692274 -0.0390707 -0.026688964 -329.61066 0 200029 -329.61066 -329.61066 0.00090726434 0.00033472586 0.0016339333 0.00075313386 -329.61066 0 Loop time of 0.558101 on 1 procs for 608 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 = -329.610649128 -329.610662436 -329.610662436 Force two-norm initial, final = 0.0155346 6.01965e-06 Force max component initial, final = 0.00573218 2.03014e-06 Final line search alpha, max atom move = 1 2.03014e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48924 | 0.48924 | 0.48924 | 0.0 | 87.66 Neigh | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.35 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 2.67 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.12 Other | | 0.05124 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 200029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200029 -329.62217 -329.62217 -57.830111 -10.361627 0.87839186 -164.0071 -329.62217 0 200100 -329.62234 -329.62234 1.0270675 0.71325699 1.2519449 1.1160005 -329.62234 0 200200 -329.62234 -329.62234 1.9731826 0.74539673 2.8498159 2.3243352 -329.62234 0 200300 -329.62234 -329.62234 0.0067532695 -0.010101961 0.017884957 0.012476813 -329.62234 0 200400 -329.62234 -329.62234 -0.014980229 -0.01513703 -0.014351195 -0.015452463 -329.62234 0 200500 -329.62234 -329.62234 1.7046535e-06 -8.3486477e-06 1.1741967e-05 1.7206411e-06 -329.62234 0 200600 -329.62234 -329.62234 5.0991747e-08 3.1324768e-08 8.3725885e-09 1.1327789e-07 -329.62234 0 200693 -329.62234 -329.62234 -2.4236851e-09 -8.196868e-09 1.4274623e-09 -5.0164948e-10 -329.62234 0 Loop time of 0.730105 on 1 procs for 664 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 = -329.62216656 -329.622339348 -329.622339348 Force two-norm initial, final = 0.211265 1.09299e-11 Force max component initial, final = 0.203776 1.0184e-11 Final line search alpha, max atom move = 1 1.0184e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62199 | 0.62199 | 0.62199 | 0.0 | 85.19 Neigh | 0.0078418 | 0.0078418 | 0.0078418 | 0.0 | 1.07 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 2.27 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.08292 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 200693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200693 -329.64493 -329.64493 -102.99862 5.5445003 0.81269882 -315.35306 -329.64493 0 200700 -329.64543 -329.64543 -8.8148034 -11.073569 -4.0592806 -11.31156 -329.64543 0 200800 -329.64555 -329.64555 -0.52952851 -1.3726822 1.0056704 -1.2215737 -329.64555 0 200900 -329.64555 -329.64555 -0.35026803 -0.85834109 -0.18148584 -0.010977154 -329.64555 0 201000 -329.64555 -329.64555 -0.67990875 -1.2192617 0.11198248 -0.93244702 -329.64555 0 201100 -329.64555 -329.64555 -0.1428346 -0.26585061 -0.23230422 0.069651032 -329.64555 0 201200 -329.64555 -329.64555 -0.00030950014 0.0002265006 0.00027599439 -0.0014309954 -329.64555 0 201300 -329.64555 -329.64555 -1.0351796e-06 1.8944999e-06 -3.8791929e-06 -1.1208459e-06 -329.64555 0 201400 -329.64555 -329.64555 8.7303607e-08 -3.594227e-06 3.226152e-06 6.2998589e-07 -329.64555 0 201460 -329.64555 -329.64555 -2.5330764e-08 -3.5165999e-07 2.3084964e-07 4.4818061e-08 -329.64555 0 Loop time of 0.724696 on 1 procs for 767 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 = -329.644928394 -329.645550345 -329.645550345 Force two-norm initial, final = 0.404977 5.38362e-10 Force max component initial, final = 0.3918 4.3686e-10 Final line search alpha, max atom move = 1 4.3686e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58378 | 0.58378 | 0.58378 | 0.0 | 80.56 Neigh | 0.03402 | 0.03402 | 0.03402 | 0.0 | 4.69 Comm | 0.018704 | 0.018704 | 0.018704 | 0.0 | 2.58 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.08733 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201460 -329.67827 -329.67827 -141.58069 36.530959 -3.3733493 -457.89968 -329.67827 0 201500 -329.67954 -329.67954 -18.511703 -15.094259 -46.425499 5.9846503 -329.67954 0 201600 -329.6796 -329.6796 -0.20711185 -0.58657572 -0.44396397 0.40920415 -329.6796 0 201700 -329.6796 -329.6796 0.2133279 0.14982557 0.17456052 0.31559762 -329.6796 0 201800 -329.6796 -329.6796 0.19386764 0.27502444 0.27220194 0.034376536 -329.6796 0 201900 -329.6796 -329.6796 -0.20876721 -0.17682687 -0.22351514 -0.22595963 -329.6796 0 202000 -329.6796 -329.6796 0.012594475 0.022389547 -0.011618955 0.027012834 -329.6796 0 202100 -329.6796 -329.6796 0.0049022123 -0.01180942 0.036448729 -0.0099326719 -329.6796 0 202200 -329.6796 -329.6796 -0.0032206625 -0.0038123982 -0.0037471332 -0.002102456 -329.6796 0 202300 -329.6796 -329.6796 9.3856113e-06 1.049124e-05 8.5800587e-06 9.0855352e-06 -329.6796 0 202331 -329.6796 -329.6796 -5.6088668e-08 -3.1580411e-08 -8.1282808e-08 -5.5402783e-08 -329.6796 0 Loop time of 0.762711 on 1 procs for 871 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 = -329.678265838 -329.679598193 -329.679598193 Force two-norm initial, final = 0.589563 1.63469e-10 Force max component initial, final = 0.568848 1.00964e-10 Final line search alpha, max atom move = 1 1.00964e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62299 | 0.62299 | 0.62299 | 0.0 | 81.68 Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 4.07 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 5.00 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.11 Other | | 0.06951 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 202331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202331 -329.72167 -329.72167 -185.77173 55.687444 -12.08923 -600.91341 -329.72167 0 202400 -329.72398 -329.72398 -13.34914 2.2942143 -22.312973 -20.028661 -329.72398 0 202500 -329.72401 -329.72401 -2.2868538 -4.802779 -2.210991 0.15320859 -329.72401 0 202600 -329.72401 -329.72401 -0.23895895 -0.098820548 -0.52173894 -0.096317353 -329.72401 0 202700 -329.72401 -329.72401 -0.062773996 -0.12595022 -0.025432925 -0.036938845 -329.72401 0 202800 -329.72401 -329.72401 0.041458595 0.045310062 0.03599668 0.043069042 -329.72401 0 202900 -329.72401 -329.72401 3.0802175e-05 -0.00020811313 -0.00073853802 0.0010390577 -329.72401 0 203000 -329.72401 -329.72401 3.789211e-05 5.184217e-05 2.7682458e-05 3.4151701e-05 -329.72401 0 203028 -329.72401 -329.72401 3.9699815e-08 -9.9682291e-09 2.2527294e-07 -9.6205265e-08 -329.72401 0 Loop time of 0.746251 on 1 procs for 697 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 = -329.72166725 -329.724009988 -329.724009988 Force two-norm initial, final = 0.774373 2.20891e-09 Force max component initial, final = 0.746414 5.78129e-10 Final line search alpha, max atom move = 1 5.78129e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61802 | 0.61802 | 0.61802 | 0.0 | 82.82 Neigh | 0.031222 | 0.031222 | 0.031222 | 0.0 | 4.18 Comm | 0.023546 | 0.023546 | 0.023546 | 0.0 | 3.16 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.07263 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 203028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203028 -329.77515 -329.77515 -239.80423 52.371614 -24.446463 -747.33784 -329.77515 0 203100 -329.7788 -329.7788 -2.8362814 4.0704797 -5.3016714 -7.2776526 -329.7788 0 203200 -329.77885 -329.77885 -1.2142077 -1.1780402 -1.2106064 -1.2539765 -329.77885 0 203300 -329.77885 -329.77885 -0.052441589 -0.098751818 -0.51028929 0.45171635 -329.77885 0 203400 -329.77885 -329.77885 0.073472332 -0.55955936 0.31664675 0.46332961 -329.77885 0 203500 -329.77885 -329.77885 0.05883445 -0.20171251 0.16489214 0.21332372 -329.77885 0 203600 -329.77885 -329.77885 0.0007496407 0.013421947 -0.0051171359 -0.0060558892 -329.77885 0 203662 -329.77885 -329.77885 0.00012158278 0.0034473887 -0.002295667 -0.00078697335 -329.77885 0 Loop time of 0.571192 on 1 procs for 634 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 = -329.775149639 -329.778852119 -329.778852119 Force two-norm initial, final = 0.96131 1.46315e-05 Force max component initial, final = 0.928129 4.27985e-06 Final line search alpha, max atom move = 1 4.27985e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47333 | 0.47333 | 0.47333 | 0.0 | 82.87 Neigh | 0.028083 | 0.028083 | 0.028083 | 0.0 | 4.92 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.02 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.12 Other | | 0.05173 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 203662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203662 -329.83925 -329.83925 -298.85259 32.299859 -37.65086 -891.20678 -329.83925 0 203700 -329.84439 -329.84439 15.465274 19.330017 6.2665276 20.799276 -329.84439 0 203800 -329.84463 -329.84463 0.79115564 3.0395315 -1.706414 1.0403494 -329.84463 0 203900 -329.84464 -329.84464 0.12902506 0.7413577 0.18888714 -0.54316964 -329.84464 0 204000 -329.84464 -329.84464 -0.060247321 -0.05217451 -0.039294219 -0.089273235 -329.84464 0 204100 -329.84464 -329.84464 -0.0071676999 -0.026965074 0.019200637 -0.013738664 -329.84464 0 204200 -329.84464 -329.84464 -3.3053116e-05 0.00039063182 -0.00017492808 -0.00031486309 -329.84464 0 204216 -329.84464 -329.84464 -8.3506003e-05 -8.7991233e-05 -0.00017688513 1.4358353e-05 -329.84464 0 Loop time of 0.976951 on 1 procs for 554 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 = -329.839246012 -329.844635815 -329.844635815 Force two-norm initial, final = 1.14448 2.46482e-07 Force max component initial, final = 1.10655 2.19567e-07 Final line search alpha, max atom move = 1 2.19567e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79251 | 0.79251 | 0.79251 | 0.0 | 81.12 Neigh | 0.078938 | 0.078938 | 0.078938 | 0.0 | 8.08 Comm | 0.015471 | 0.015471 | 0.015471 | 0.0 | 1.58 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.08928 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 204216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204216 -329.9145 -329.9145 -351.43022 8.5623198 -46.454931 -1016.3981 -329.9145 0 204300 -329.92162 -329.92162 21.119481 40.236011 38.27375 -15.151318 -329.92162 0 204400 -329.92171 -329.92171 0.058399602 -0.5158702 1.6965532 -1.0054842 -329.92171 0 204500 -329.92171 -329.92171 0.7172288 1.6544898 0.588684 -0.09148738 -329.92171 0 204600 -329.92171 -329.92171 -0.30936072 -0.89500695 -0.32510817 0.29203294 -329.92171 0 204700 -329.92171 -329.92171 -0.020426726 -0.034465404 -0.016012637 -0.010802136 -329.92171 0 204800 -329.92171 -329.92171 -0.0045624026 -0.0070296316 -0.0097702348 0.0031126586 -329.92171 0 204900 -329.92171 -329.92171 -5.5536175e-06 -3.6715597e-05 -1.3438946e-05 3.3493691e-05 -329.92171 0 205000 -329.92171 -329.92171 -8.6791647e-08 2.207531e-08 1.2892254e-07 -4.1137279e-07 -329.92171 0 205053 -329.92171 -329.92171 -1.614567e-09 2.3264034e-08 -3.5630743e-09 -2.4544661e-08 -329.92171 0 Loop time of 0.71688 on 1 procs for 837 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 = -329.914495244 -329.92171374 -329.92171374 Force two-norm initial, final = 1.30489 4.62284e-11 Force max component initial, final = 1.26162 3.04707e-11 Final line search alpha, max atom move = 1 3.04707e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56377 | 0.56377 | 0.56377 | 0.0 | 78.64 Neigh | 0.073581 | 0.073581 | 0.073581 | 0.0 | 10.26 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 2.83 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.10 Other | | 0.05836 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 99 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 : 205053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205053 -330.00032 -330.00032 -384.95165 -7.1267918 -45.608639 -1102.1195 -330.00032 0 205100 -330.00883 -330.00883 37.290239 60.654476 62.134651 -10.918411 -330.00883 0 205200 -330.00914 -330.00914 6.7668681 15.518478 0.39927719 4.3828493 -330.00914 0 205300 -330.00916 -330.00916 1.3258977 1.261444 1.3951691 1.32108 -330.00916 0 205400 -330.00916 -330.00916 -0.027973682 -0.15258086 0.054965896 0.013693915 -330.00916 0 205500 -330.00916 -330.00916 -0.0016395249 0.020800698 -0.016228896 -0.0094903759 -330.00916 0 205600 -330.00916 -330.00916 -0.0012866651 -0.0028554542 0.00075482447 -0.0017593656 -330.00916 0 205700 -330.00916 -330.00916 -0.00015412996 -0.00022622115 -8.7612189e-05 -0.00014855655 -330.00916 0 205800 -330.00916 -330.00916 4.4542611e-07 3.0970644e-06 -1.6460083e-07 -1.5961852e-06 -330.00916 0 205900 -330.00916 -330.00916 -5.7155771e-08 -5.188262e-08 -3.6803818e-08 -8.2780876e-08 -330.00916 0 205995 -330.00916 -330.00916 -3.6904119e-09 -4.1988265e-09 -4.4089275e-09 -2.4634819e-09 -330.00916 0 Loop time of 1.00268 on 1 procs for 942 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 = -330.000323866 -330.009159628 -330.009159628 Force two-norm initial, final = 1.41597 8.25414e-12 Force max component initial, final = 1.36757 5.46898e-12 Final line search alpha, max atom move = 1 5.46898e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85157 | 0.85157 | 0.85157 | 0.0 | 84.93 Neigh | 0.04404 | 0.04404 | 0.04404 | 0.0 | 4.39 Comm | 0.024013 | 0.024013 | 0.024013 | 0.0 | 2.39 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.09 Other | | 0.08196 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 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 : 205995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205995 -330.09402 -330.09402 -398.44463 -20.835441 -35.479098 -1139.0193 -330.09402 0 206000 -330.10145 -330.10145 -230.11642 -690.30971 -367.72742 367.68789 -330.10145 0 206100 -330.10396 -330.10396 3.2513031 2.5221376 3.6397991 3.5919724 -330.10396 0 206200 -330.10398 -330.10398 -0.15938313 -0.36022944 -0.24235364 0.1244337 -330.10398 0 206300 -330.10398 -330.10398 0.4795894 0.44650415 0.56101722 0.43124684 -330.10398 0 206400 -330.10398 -330.10398 -0.13584427 -0.52650486 -0.011856056 0.13082809 -330.10398 0 206500 -330.10398 -330.10398 -0.11358009 -0.15153464 -0.057132482 -0.13207315 -330.10398 0 206600 -330.10398 -330.10398 -0.0083030702 -0.01140959 -0.0087908968 -0.0047087236 -330.10398 0 206700 -330.10398 -330.10398 -0.030089266 -0.028382606 -0.029845815 -0.032039377 -330.10398 0 206740 -330.10398 -330.10398 -0.011853287 -0.017523875 -0.0084710772 -0.0095649072 -330.10398 0 Loop time of 0.853013 on 1 procs for 745 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 = -330.094020025 -330.103984664 -330.103984664 Force two-norm initial, final = 1.46537 2.7273e-05 Force max component initial, final = 1.41285 2.17243e-05 Final line search alpha, max atom move = 1 2.17243e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65434 | 0.65434 | 0.65434 | 0.0 | 76.71 Neigh | 0.086887 | 0.086887 | 0.086887 | 0.0 | 10.19 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.75 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.11 Other | | 0.08725 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 206740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206740 -330.19092 -330.19092 -399.07957 -48.321966 -19.836117 -1129.0806 -330.19092 0 206800 -330.20119 -330.20119 -5.4867379 6.8402699 51.648145 -74.948628 -330.20119 0 206900 -330.20138 -330.20138 -5.9065789 5.1848493 -11.66529 -11.239296 -330.20138 0 207000 -330.20138 -330.20138 -1.5425425 0.82312633 -0.27835894 -5.1723948 -330.20138 0 207100 -330.20138 -330.20138 0.59231923 0.58570326 0.58657562 0.6046788 -330.20138 0 207200 -330.20138 -330.20138 -0.23615305 -0.31773681 -0.63929826 0.2485759 -330.20138 0 207300 -330.20138 -330.20138 0.00010979337 0.00024183746 0.00085240647 -0.00076486383 -330.20138 0 207400 -330.20138 -330.20138 9.0431359e-07 2.2557501e-06 3.2143568e-06 -2.7571661e-06 -330.20138 0 207500 -330.20138 -330.20138 -1.3774225e-07 -1.1131934e-07 -1.8446211e-07 -1.174453e-07 -330.20138 0 207591 -330.20138 -330.20138 2.2135955e-07 2.2706023e-07 1.9803808e-07 2.3898033e-07 -330.20138 0 Loop time of 0.873609 on 1 procs for 851 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 = -330.190921896 -330.201383806 -330.201383806 Force two-norm initial, final = 1.45573 4.77211e-10 Force max component initial, final = 1.40003 2.96398e-10 Final line search alpha, max atom move = 1 2.96398e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69959 | 0.69959 | 0.69959 | 0.0 | 80.08 Neigh | 0.058121 | 0.058121 | 0.058121 | 0.0 | 6.65 Comm | 0.0384 | 0.0384 | 0.0384 | 0.0 | 4.40 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.11 Other | | 0.07637 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 140 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 : 207591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207591 -330.28501 -330.28501 -383.20853 -87.93155 3.7612911 -1065.4553 -330.28501 0 207600 -330.29305 -330.29305 -135.47834 -289.52047 -61.754077 -55.160476 -330.29305 0 207700 -330.29506 -330.29506 3.9559009 4.7965939 9.9171491 -2.8460405 -330.29506 0 207800 -330.29507 -330.29507 4.4502111 3.2856927 6.6159932 3.4489475 -330.29507 0 207900 -330.29507 -330.29507 0.69807659 -0.31763073 0.19974668 2.2121138 -330.29507 0 208000 -330.29507 -330.29507 -0.00019201658 -0.00026234534 0.00040104526 -0.00071474967 -330.29507 0 208100 -330.29507 -330.29507 -1.1063452e-05 -0.00011986316 0.00013194776 -4.5274953e-05 -330.29507 0 208148 -330.29507 -330.29507 -5.0458281e-05 -6.2269388e-05 -3.5212894e-05 -5.3892561e-05 -330.29507 0 Loop time of 0.928107 on 1 procs for 557 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.285011811 -330.295071642 -330.295071642 Force two-norm initial, final = 1.37891 1.12713e-07 Force max component initial, final = 1.32068 7.71451e-08 Final line search alpha, max atom move = 1 7.71451e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71449 | 0.71449 | 0.71449 | 0.0 | 76.98 Neigh | 0.05895 | 0.05895 | 0.05895 | 0.0 | 6.35 Comm | 0.047796 | 0.047796 | 0.047796 | 0.0 | 5.15 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.06 Other | | 0.1061 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 208148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208148 -330.36885 -330.36885 -338.09524 -126.49409 39.125181 -926.9168 -330.36885 0 208200 -330.37707 -330.37707 -40.980687 -30.527014 -75.97257 -16.442476 -330.37707 0 208300 -330.37724 -330.37724 2.1763052 -8.8579172 11.311059 4.0757732 -330.37724 0 208400 -330.37724 -330.37724 -0.028382557 0.94131002 -0.23217462 -0.79428307 -330.37724 0 208500 -330.37724 -330.37724 -0.042840193 -2.2498088 2.0395016 0.081786645 -330.37724 0 208600 -330.37724 -330.37724 0.12397769 0.038071905 0.25128522 0.082575957 -330.37724 0 208700 -330.37724 -330.37724 5.9470747e-05 -0.0016106476 0.00089479446 0.00089426535 -330.37724 0 208800 -330.37724 -330.37724 -3.231924e-05 4.500312e-05 -0.00018583219 4.3871353e-05 -330.37724 0 208900 -330.37724 -330.37724 3.8879576e-06 5.0527794e-06 -6.5628512e-06 1.3173945e-05 -330.37724 0 208986 -330.37724 -330.37724 1.1183764e-09 4.818355e-09 -6.9972816e-09 5.5340558e-09 -330.37724 0 Loop time of 0.781095 on 1 procs for 838 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 = -330.368854469 -330.377240008 -330.377240008 Force two-norm initial, final = 1.20882 1.75185e-11 Force max component initial, final = 1.14859 8.66722e-12 Final line search alpha, max atom move = 1 8.66722e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62874 | 0.62874 | 0.62874 | 0.0 | 80.49 Neigh | 0.04009 | 0.04009 | 0.04009 | 0.0 | 5.13 Comm | 0.036304 | 0.036304 | 0.036304 | 0.0 | 4.65 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.07503 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 115 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 : 208986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208986 -330.43414 -330.43414 -251.0571 -151.01233 82.447409 -684.60638 -330.43414 0 209000 -330.43872 -330.43872 4.1661056 -17.954738 20.957058 9.495997 -330.43872 0 209100 -330.43939 -330.43939 -8.9348133 -22.911603 -11.151548 7.2587109 -330.43939 0 209200 -330.43942 -330.43942 1.1682561 -4.8636441 2.7684157 5.5999968 -330.43942 0 209300 -330.43942 -330.43942 0.14137418 0.13437487 0.15638892 0.13335875 -330.43942 0 209400 -330.43942 -330.43942 0.020385461 0.13516991 0.05526681 -0.12928034 -330.43942 0 209457 -330.43942 -330.43942 -3.1256854e-05 -7.9264368e-05 -0.00028173513 0.00026722894 -330.43942 0 Loop time of 0.400542 on 1 procs for 471 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.434143274 -330.439423825 -330.439423825 Force two-norm initial, final = 0.911454 1.50366e-06 Force max component initial, final = 0.848087 3.83207e-07 Final line search alpha, max atom move = 1 3.83207e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30767 | 0.30767 | 0.30767 | 0.0 | 76.81 Neigh | 0.043608 | 0.043608 | 0.043608 | 0.0 | 10.89 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 3.38 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.11 Other | | 0.0352 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 209457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209457 -330.47412 -330.47412 -123.44801 -149.86791 126.27815 -346.75428 -330.47412 0 209500 -330.4757 -330.4757 -5.1699173 -1.1036349 -4.0394966 -10.366621 -330.4757 0 209600 -330.47577 -330.47577 4.5421614 6.1299526 3.9294295 3.567102 -330.47577 0 209700 -330.47577 -330.47577 -0.35608755 -0.62315681 0.21647916 -0.661585 -330.47577 0 209800 -330.47577 -330.47577 -0.19778324 -0.23767215 -0.27244226 -0.08323531 -330.47577 0 209900 -330.47577 -330.47577 -0.047552546 -0.11231435 0.0820592 -0.11240248 -330.47577 0 210000 -330.47578 -330.47578 -0.25060116 -0.16258536 -0.19213043 -0.3970877 -330.47578 0 210100 -330.47578 -330.47578 -0.030148319 -0.044098399 -0.029040729 -0.017305827 -330.47578 0 210200 -330.47578 -330.47578 0.010508651 -0.017057374 -0.036505722 0.085089048 -330.47578 0 210215 -330.47578 -330.47578 0.00056593335 0.0017005997 0.0024661373 -0.002468937 -330.47578 0 Loop time of 0.693377 on 1 procs for 758 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 = -330.474115399 -330.475775018 -330.475775018 Force two-norm initial, final = 0.512157 1.24038e-05 Force max component initial, final = 0.429459 3.05824e-06 Final line search alpha, max atom move = 1 3.05824e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5702 | 0.5702 | 0.5702 | 0.0 | 82.23 Neigh | 0.025453 | 0.025453 | 0.025453 | 0.0 | 3.67 Comm | 0.017611 | 0.017611 | 0.017611 | 0.0 | 2.54 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.09 Other | | 0.07933 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 210215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210215 -330.48658 -330.48658 0.5582751 -148.61443 171.05067 -20.761413 -330.48658 0 210300 -330.48671 -330.48671 -0.1171505 2.0494422 -5.2160286 2.8151349 -330.48671 0 210400 -330.48672 -330.48672 0.95299966 0.98045186 1.9154186 -0.03687145 -330.48672 0 210500 -330.48672 -330.48672 0.33822395 -0.17002277 0.37893026 0.80576435 -330.48672 0 210600 -330.48672 -330.48672 -0.004325193 0.022060838 -0.032369494 -0.0026669237 -330.48672 0 210634 -330.48672 -330.48672 0.0065138173 -0.053759669 0.025226464 0.048074656 -330.48672 0 Loop time of 0.472504 on 1 procs for 419 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 = -330.486583449 -330.486716696 -330.486716696 Force two-norm initial, final = 0.283876 9.49713e-05 Force max component initial, final = 0.211822 6.65874e-05 Final line search alpha, max atom move = 1 6.65874e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39879 | 0.39879 | 0.39879 | 0.0 | 84.40 Neigh | 0.017521 | 0.017521 | 0.017521 | 0.0 | 3.71 Comm | 0.010238 | 0.010238 | 0.010238 | 0.0 | 2.17 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.08 Other | | 0.04549 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 210634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210634 -330.47408 -330.47408 114.25611 -162.3093 223.36267 281.71497 -330.47408 0 210700 -330.47488 -330.47488 6.4413473 0.66149844 8.1952194 10.467324 -330.47488 0 210800 -330.47489 -330.47489 0.13025731 0.23676861 -0.035852684 0.18985601 -330.47489 0 210900 -330.47489 -330.47489 -0.0027342092 0.39553062 0.095932507 -0.49966576 -330.47489 0 211000 -330.47489 -330.47489 -0.00055330878 0.00080384436 -0.0039548697 0.0014910991 -330.47489 0 211026 -330.47489 -330.47489 -0.0001796471 -0.0023678807 0.00038330807 0.0014456314 -330.47489 0 Loop time of 0.567197 on 1 procs for 392 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 = -330.474083466 -330.474888734 -330.474888734 Force two-norm initial, final = 0.500186 5.51703e-06 Force max component initial, final = 0.348863 2.9334e-06 Final line search alpha, max atom move = 1 2.9334e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4663 | 0.4663 | 0.4663 | 0.0 | 82.21 Neigh | 0.045721 | 0.045721 | 0.045721 | 0.0 | 8.06 Comm | 0.010554 | 0.010554 | 0.010554 | 0.0 | 1.86 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.07 Other | | 0.04412 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 211026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211026 -330.43824 -330.43824 162.70234 39.31048 5.8833232 442.91323 -330.43824 0 211100 -330.43992 -330.43992 -0.22984815 -0.78413538 -0.70231798 0.79690891 -330.43992 0 211200 -330.43994 -330.43994 0.13193292 0.19558229 0.11108142 0.089135067 -330.43994 0 211300 -330.43994 -330.43994 0.23693977 0.5247804 0.0070527406 0.17898618 -330.43994 0 211400 -330.43994 -330.43994 -0.00064146685 -0.019857239 -0.03076169 0.048694528 -330.43994 0 211500 -330.43994 -330.43994 0.0011652772 0.0023579556 0.0008860011 0.00025187488 -330.43994 0 211600 -330.43994 -330.43994 2.933394e-05 -0.00021783087 -0.00010147689 0.00040730958 -330.43994 0 211693 -330.43994 -330.43994 -1.362174e-06 -8.7696691e-07 -2.6946394e-06 -5.1491578e-07 -330.43994 0 Loop time of 0.667036 on 1 procs for 667 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 = -330.438242438 -330.439943567 -330.439943567 Force two-norm initial, final = 0.575771 4.22615e-09 Force max component initial, final = 0.54853 3.33788e-09 Final line search alpha, max atom move = 1 3.33788e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56609 | 0.56609 | 0.56609 | 0.0 | 84.87 Neigh | 0.020893 | 0.020893 | 0.020893 | 0.0 | 3.13 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 2.80 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.12 Other | | 0.06048 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 211693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211693 -330.4016 -330.4016 210.77845 -163.66597 230.90228 565.09904 -330.4016 0 211700 -330.40347 -330.40347 -46.932621 -30.190891 -49.378883 -61.22809 -330.40347 0 211800 -330.40419 -330.40419 -1.9476131 0.27335895 -3.1040218 -3.0121764 -330.40419 0 211900 -330.40419 -330.40419 0.91879442 -0.29396023 1.9385933 1.1117502 -330.40419 0 212000 -330.40419 -330.40419 0.53032865 1.2194848 0.0060854406 0.36541576 -330.40419 0 212100 -330.40419 -330.40419 -0.10773328 -0.17600602 -0.021020007 -0.12617381 -330.40419 0 212200 -330.40419 -330.40419 -0.00011343744 0.00014788541 0.0007384612 -0.0012266589 -330.40419 0 212300 -330.40419 -330.40419 -4.1723505e-06 1.7192092e-05 -4.2256191e-06 -2.5483524e-05 -330.40419 0 212400 -330.40419 -330.40419 1.9897362e-08 -4.5381774e-07 3.7251403e-07 1.4099579e-07 -330.40419 0 212479 -330.40419 -330.40419 1.6227228e-08 2.8107303e-08 9.5375984e-09 1.1036782e-08 -330.40419 0 Loop time of 0.895261 on 1 procs for 786 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401603782 -330.404192048 -330.404192048 Force two-norm initial, final = 0.810338 4.03229e-11 Force max component initial, final = 0.699929 3.48296e-11 Final line search alpha, max atom move = 1 3.48296e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71251 | 0.71251 | 0.71251 | 0.0 | 79.59 Neigh | 0.056707 | 0.056707 | 0.056707 | 0.0 | 6.33 Comm | 0.026739 | 0.026739 | 0.026739 | 0.0 | 2.99 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.10 Other | | 0.09828 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 212479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212479 -330.35633 -330.35633 221.95636 -170.73885 220.00183 616.60611 -330.35633 0 212500 -330.35906 -330.35906 -35.375703 -63.472178 26.303543 -68.958475 -330.35906 0 212600 -330.35928 -330.35928 -2.2450075 -1.4711628 -1.824787 -3.4390728 -330.35928 0 212700 -330.35928 -330.35928 0.58649622 0.14444465 0.0318369 1.5832071 -330.35928 0 212800 -330.35928 -330.35928 -0.96969491 -1.0861657 -1.2586212 -0.56429785 -330.35928 0 212900 -330.35928 -330.35928 0.069869539 0.057198922 0.076596474 0.075813221 -330.35928 0 213000 -330.35928 -330.35928 0.0014159888 -0.0051107746 0.0029834513 0.0063752896 -330.35928 0 213100 -330.35928 -330.35928 -0.00042048649 -0.00034362914 -0.00044357402 -0.00047425629 -330.35928 0 213200 -330.35928 -330.35928 -4.4386965e-05 -5.0114595e-05 -3.7814516e-05 -4.5231786e-05 -330.35928 0 213300 -330.35928 -330.35928 -6.5883193e-09 3.3901579e-09 -9.9698979e-09 -1.3185218e-08 -330.35928 0 213330 -330.35928 -330.35928 -6.0239407e-09 -2.4239145e-08 -6.7611672e-09 1.292849e-08 -330.35928 0 Loop time of 0.791052 on 1 procs for 851 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 = -330.356326615 -330.359278213 -330.359278213 Force two-norm initial, final = 0.868438 3.55327e-11 Force max component initial, final = 0.763831 3.004e-11 Final line search alpha, max atom move = 1 3.004e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62874 | 0.62874 | 0.62874 | 0.0 | 79.48 Neigh | 0.032302 | 0.032302 | 0.032302 | 0.0 | 4.08 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 2.83 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.11 Other | | 0.1066 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 213330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213330 -330.30859 -330.30859 213.79941 -158.45591 196.86745 602.9867 -330.30859 0 213400 -330.3113 -330.3113 13.368892 7.0544669 23.648462 9.4037478 -330.3113 0 213500 -330.31133 -330.31133 0.25889741 0.17172553 1.5943595 -0.98939276 -330.31133 0 213600 -330.31133 -330.31133 -0.0019864528 0.0028814613 -0.0037129554 -0.0051278642 -330.31133 0 213700 -330.31133 -330.31133 0.0012890672 0.00088366638 0.0017526548 0.0012308803 -330.31133 0 213800 -330.31133 -330.31133 2.2615229e-07 2.4059414e-07 2.0344942e-07 2.3441331e-07 -330.31133 0 213878 -330.31133 -330.31133 -3.056018e-09 -8.2417441e-10 -1.6727082e-09 -6.6711715e-09 -330.31133 0 Loop time of 0.494845 on 1 procs for 548 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 = -330.308586726 -330.31132819 -330.31132819 Force two-norm initial, final = 0.839636 1.48171e-11 Force max component initial, final = 0.747068 8.264e-12 Final line search alpha, max atom move = 1 8.264e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40755 | 0.40755 | 0.40755 | 0.0 | 82.36 Neigh | 0.027764 | 0.027764 | 0.027764 | 0.0 | 5.61 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 2.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.11 Other | | 0.04424 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 213878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213878 -330.26313 -330.26313 196.19846 -123.51424 167.62739 544.48223 -330.26313 0 213900 -330.26517 -330.26517 18.466756 -78.531087 60.845408 73.085948 -330.26517 0 214000 -330.26532 -330.26532 -3.8916615 -16.966379 -0.97750407 6.2688987 -330.26532 0 214100 -330.26532 -330.26532 0.22699495 0.047892987 0.46278187 0.17030999 -330.26532 0 214200 -330.26532 -330.26532 0.20521602 0.39767877 0.094895817 0.12307346 -330.26532 0 214300 -330.26532 -330.26532 -0.018502239 -0.018774519 -0.075417253 0.038685056 -330.26532 0 214400 -330.26532 -330.26532 -0.036001659 -0.052833639 -0.05498106 -0.00019027903 -330.26532 0 214500 -330.26532 -330.26532 -0.0059464594 0.009936306 -0.0039393979 -0.023836286 -330.26532 0 214600 -330.26532 -330.26532 -0.060356504 -0.042004592 -0.050118896 -0.088946024 -330.26532 0 214700 -330.26532 -330.26532 0.00010624329 -0.00026135724 0.00033316943 0.0002469177 -330.26532 0 214800 -330.26532 -330.26532 -0.0001880736 -0.0002966429 -0.00021427618 -5.3301732e-05 -330.26532 0 214900 -330.26532 -330.26532 -8.627195e-07 6.5494805e-06 -6.377524e-06 -2.760115e-06 -330.26532 0 215000 -330.26532 -330.26532 -5.8476355e-07 -5.6902595e-07 -4.9874042e-07 -6.865243e-07 -330.26532 0 215055 -330.26532 -330.26532 -6.6049009e-09 -5.6748526e-09 -3.0417209e-08 1.6277359e-08 -330.26532 0 Loop time of 1.09822 on 1 procs for 1177 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 = -330.263126549 -330.265322974 -330.265322974 Force two-norm initial, final = 0.74913 4.35218e-11 Force max component initial, final = 0.67468 3.7693e-11 Final line search alpha, max atom move = 1 3.7693e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93641 | 0.93641 | 0.93641 | 0.0 | 85.27 Neigh | 0.027332 | 0.027332 | 0.027332 | 0.0 | 2.49 Comm | 0.031993 | 0.031993 | 0.031993 | 0.0 | 2.91 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.11 Other | | 0.101 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215055 -330.22368 -330.22368 172.80528 -71.240836 134.82339 454.8333 -330.22368 0 215100 -330.22517 -330.22517 -5.0138066 -9.8779438 2.5083016 -7.6717776 -330.22517 0 215200 -330.2252 -330.2252 -0.054136663 -0.084541122 -0.035901693 -0.041967173 -330.2252 0 215300 -330.2252 -330.2252 -0.019843136 0.6221343 -0.36895283 -0.31271088 -330.2252 0 215400 -330.2252 -330.2252 0.054498193 0.028377787 0.011821426 0.12329536 -330.2252 0 215500 -330.2252 -330.2252 2.161977e-07 1.2063845e-05 -3.4569449e-06 -7.9583065e-06 -330.2252 0 215600 -330.2252 -330.2252 -8.4711258e-09 -5.9957808e-08 7.873272e-08 -4.418829e-08 -330.2252 0 215619 -330.2252 -330.2252 2.0345855e-07 1.682176e-07 1.9734007e-07 2.4481798e-07 -330.2252 0 Loop time of 0.534315 on 1 procs for 564 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 = -330.223679542 -330.225204026 -330.225204026 Force two-norm initial, final = 0.617151 4.45809e-10 Force max component initial, final = 0.56367 3.03378e-10 Final line search alpha, max atom move = 1 3.03378e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42769 | 0.42769 | 0.42769 | 0.0 | 80.04 Neigh | 0.021759 | 0.021759 | 0.021759 | 0.0 | 4.07 Comm | 0.026627 | 0.026627 | 0.026627 | 0.0 | 4.98 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.11 Other | | 0.05754 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215619 -330.19297 -330.19297 139.87542 -20.566785 98.170821 342.02222 -330.19297 0 215700 -330.19384 -330.19384 -0.64513338 -1.5685574 -0.24184301 -0.12499973 -330.19384 0 215800 -330.19384 -330.19384 -0.0067736069 -0.19640173 0.15362051 0.022460395 -330.19384 0 215900 -330.19385 -330.19385 0.063311238 -0.055708137 0.011714142 0.23392771 -330.19385 0 215995 -330.19385 -330.19385 0.030601507 0.038142526 0.016039872 0.037622124 -330.19385 0 Loop time of 0.634616 on 1 procs for 376 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 = -330.192974375 -330.193845033 -330.193845033 Force two-norm initial, final = 0.459125 0.000108716 Force max component initial, final = 0.423918 4.72827e-05 Final line search alpha, max atom move = 1 4.72827e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52594 | 0.52594 | 0.52594 | 0.0 | 82.88 Neigh | 0.033709 | 0.033709 | 0.033709 | 0.0 | 5.31 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 3.44 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.06 Other | | 0.0527 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 215995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215995 -330.17269 -330.17269 92.781912 8.5259675 58.221018 211.59875 -330.17269 0 216000 -330.17293 -330.17293 -59.088445 -42.504861 -88.242356 -46.518118 -330.17293 0 216100 -330.17304 -330.17304 -0.22189933 -0.20293435 -0.6190636 0.15629996 -330.17304 0 216200 -330.17304 -330.17304 0.26117115 0.25705113 0.45407178 0.072390529 -330.17304 0 216300 -330.17304 -330.17304 0.062604454 -0.059412505 0.17329932 0.073926544 -330.17304 0 216400 -330.17304 -330.17304 0.00028079959 0.0022750038 -0.0022891684 0.00085656338 -330.17304 0 216500 -330.17304 -330.17304 2.9387963e-05 0.0024774515 -0.00062327394 -0.0017660137 -330.17304 0 216600 -330.17304 -330.17304 7.1804362e-05 9.179469e-05 7.4817206e-05 4.8801188e-05 -330.17304 0 216661 -330.17304 -330.17304 2.215073e-06 -3.2996924e-07 1.6765704e-06 5.298618e-06 -330.17304 0 Loop time of 0.517279 on 1 procs for 666 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 = -330.172689151 -330.173035572 -330.173035572 Force two-norm initial, final = 0.283392 7.21713e-09 Force max component initial, final = 0.262293 6.56798e-09 Final line search alpha, max atom move = 1 6.56798e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44035 | 0.44035 | 0.44035 | 0.0 | 85.13 Neigh | 0.013479 | 0.013479 | 0.013479 | 0.0 | 2.61 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 2.95 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.04744 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216661 -330.16362 -330.16362 30.612754 5.7484928 16.861795 69.227975 -330.16362 0 216700 -330.16367 -330.16367 -2.0089068 -5.4108 0.26540188 -0.88132224 -330.16367 0 216800 -330.16367 -330.16367 0.090504347 0.2792033 -0.37732328 0.36963302 -330.16367 0 216900 -330.16367 -330.16367 0.018688999 0.11832688 -0.18558881 0.12332893 -330.16367 0 217000 -330.16367 -330.16367 0.0026051673 0.026275189 -0.0045385743 -0.013921113 -330.16367 0 217100 -330.16367 -330.16367 0.0018248693 0.0024620695 0.0026917871 0.0003207514 -330.16367 0 217200 -330.16367 -330.16367 1.1765745e-06 1.1293655e-06 1.1851583e-06 1.2151996e-06 -330.16367 0 217300 -330.16367 -330.16367 1.2876037e-08 6.8758541e-08 5.9902735e-09 -3.6120702e-08 -330.16367 0 Loop time of 0.577466 on 1 procs for 639 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 = -330.163619017 -330.163669583 -330.163669583 Force two-norm initial, final = 0.0936082 9.74131e-11 Force max component initial, final = 0.0858197 8.52395e-11 Final line search alpha, max atom move = 1 8.52395e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47381 | 0.47381 | 0.47381 | 0.0 | 82.05 Neigh | 0.0059626 | 0.0059626 | 0.0059626 | 0.0 | 1.03 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 2.40 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.10 Other | | 0.08317 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 217300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217300 -330.16598 -330.16598 -38.670981 -15.599103 -24.284244 -76.129597 -330.16598 0 217400 -330.16603 -330.16603 -1.0028734 -1.0247446 -1.2713796 -0.71249607 -330.16603 0 217500 -330.16603 -330.16603 -0.57286472 -1.1122645 -0.43133724 -0.17499239 -330.16603 0 217600 -330.16603 -330.16603 -0.043912981 -0.037864661 -0.041863347 -0.052010935 -330.16603 0 217700 -330.16603 -330.16603 -0.00070716966 -0.00039331863 -0.001069037 -0.00065915338 -330.16603 0 217800 -330.16603 -330.16603 3.9840547e-09 -1.1943922e-08 5.251278e-09 1.8644808e-08 -330.16603 0 217854 -330.16603 -330.16603 2.2415407e-09 2.3950278e-09 1.3776335e-09 2.9519607e-09 -330.16603 0 Loop time of 0.580152 on 1 procs for 554 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 = -330.165975717 -330.166027654 -330.166027654 Force two-norm initial, final = 0.10515 1.43345e-11 Force max component initial, final = 0.0943777 5.27658e-12 Final line search alpha, max atom move = 1 5.27658e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52406 | 0.52406 | 0.52406 | 0.0 | 90.33 Neigh | 0.0051656 | 0.0051656 | 0.0051656 | 0.0 | 0.89 Comm | 0.011835 | 0.011835 | 0.011835 | 0.0 | 2.04 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.09 Other | | 0.0385 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 217854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217854 -330.17962 -330.17962 -99.173014 -20.935959 -63.768387 -212.8147 -330.17962 0 217900 -330.17995 -330.17995 -0.032235718 1.4587233 -0.3263608 -1.2290697 -330.17995 0 218000 -330.17996 -330.17996 -0.87606473 -0.35235627 -1.4303529 -0.845485 -330.17996 0 218100 -330.17996 -330.17996 -0.80633361 -0.7962511 -0.33624755 -1.2865022 -330.17996 0 218200 -330.17996 -330.17996 -0.088650427 0.028783733 -0.24569003 -0.049044981 -330.17996 0 218300 -330.17996 -330.17996 -0.078449584 -0.060410386 -0.12026208 -0.054676291 -330.17996 0 218400 -330.17996 -330.17996 -0.13932432 -0.34696527 -0.023186969 -0.047820713 -330.17996 0 218500 -330.17996 -330.17996 -0.054300066 -0.01656816 -0.1219701 -0.024361942 -330.17996 0 218600 -330.17996 -330.17996 0.14027637 0.11547778 0.22329822 0.0820531 -330.17996 0 218700 -330.17996 -330.17996 -0.027469299 -0.020193513 -0.022312294 -0.03990209 -330.17996 0 218717 -330.17996 -330.17996 -0.021019618 -0.020627266 -0.022816915 -0.019614671 -330.17996 0 Loop time of 1.18557 on 1 procs for 863 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 = -330.179616466 -330.179963908 -330.179963908 Force two-norm initial, final = 0.286874 4.56257e-05 Force max component initial, final = 0.263817 2.82826e-05 Final line search alpha, max atom move = 1 2.82826e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 88.45 Neigh | 0.01556 | 0.01556 | 0.01556 | 0.0 | 1.31 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 2.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.07 Other | | 0.08791 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 218717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218717 -330.20393 -330.20393 -144.03082 3.3821706 -100.49842 -334.9762 -330.20393 0 218800 -330.20479 -330.20479 4.1163142 4.6664462 5.8631036 1.8193928 -330.20479 0 218900 -330.20479 -330.20479 -0.76446105 0.042680411 -1.1957212 -1.1403423 -330.20479 0 219000 -330.20479 -330.20479 -0.6689444 -0.79280884 -0.89253313 -0.32149123 -330.20479 0 219100 -330.20479 -330.20479 -0.0073016494 -0.0035644254 -0.11503576 0.096695241 -330.20479 0 219178 -330.20479 -330.20479 2.9973429e-05 0.00090029329 -0.0010863124 0.0002759394 -330.20479 0 Loop time of 0.389666 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.203926617 -330.204792312 -330.204792312 Force two-norm initial, final = 0.449512 1.78783e-06 Force max component initial, final = 0.415221 1.34639e-06 Final line search alpha, max atom move = 1 1.34639e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32011 | 0.32011 | 0.32011 | 0.0 | 82.15 Neigh | 0.021452 | 0.021452 | 0.021452 | 0.0 | 5.51 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 3.07 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.11 Other | | 0.03562 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 219178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219178 -330.23754 -330.23754 -175.38372 47.982363 -133.12811 -441.00542 -330.23754 0 219200 -330.23891 -330.23891 12.152092 50.634345 -34.849299 20.671231 -330.23891 0 219300 -330.23906 -330.23906 0.88017993 -0.5503136 1.4987897 1.6920637 -330.23906 0 219400 -330.23906 -330.23906 -0.62319865 -2.3206791 -0.066190188 0.5172733 -330.23906 0 219500 -330.23906 -330.23906 -0.89690413 0.56416404 -1.2120566 -2.0428198 -330.23906 0 219600 -330.23906 -330.23906 -0.1343306 -0.16266031 -0.1398751 -0.10045639 -330.23906 0 219700 -330.23906 -330.23906 -0.026274164 -0.029394521 0.030797857 -0.080225827 -330.23906 0 219800 -330.23906 -330.23906 -0.0063717978 -0.0064949733 -0.019453361 0.0068329414 -330.23906 0 219900 -330.23906 -330.23906 -0.00038429194 -0.00098987391 0.00022960169 -0.00039260359 -330.23906 0 220000 -330.23906 -330.23906 -2.6535429e-07 -6.8512172e-07 1.2326724e-07 -2.3420837e-07 -330.23906 0 220084 -330.23906 -330.23906 7.2975279e-09 4.0122477e-09 6.9832276e-09 1.0897109e-08 -330.23906 0 Loop time of 1.21697 on 1 procs for 906 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 = -330.237540138 -330.239062758 -330.239062758 Force two-norm initial, final = 0.594668 1.88735e-11 Force max component initial, final = 0.546586 1.35069e-11 Final line search alpha, max atom move = 1 1.35069e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 85.26 Neigh | 0.035719 | 0.035719 | 0.035719 | 0.0 | 2.94 Comm | 0.039814 | 0.039814 | 0.039814 | 0.0 | 3.27 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.08 Other | | 0.1028 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 220084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220084 -330.27818 -330.27818 -198.45833 94.76802 -161.77368 -528.36933 -330.27818 0 220100 -330.28016 -330.28016 80.880863 167.72216 57.613056 17.307374 -330.28016 0 220200 -330.28041 -330.28041 3.1885783 2.7996141 2.7309831 4.0351379 -330.28041 0 220300 -330.28041 -330.28041 1.6302384 1.2644456 1.1712875 2.4549822 -330.28041 0 220400 -330.28041 -330.28041 0.0094923069 -0.023386107 0.064352703 -0.012489675 -330.28041 0 220500 -330.28041 -330.28041 -1.2237065e-05 -0.00015481493 0.00016713871 -4.9034974e-05 -330.28041 0 220600 -330.28041 -330.28041 -3.5744565e-08 -3.7259024e-08 -3.0976377e-08 -3.8998294e-08 -330.28041 0 220663 -330.28041 -330.28041 -1.1001424e-09 4.5557956e-09 3.4276006e-09 -1.1283823e-08 -330.28041 0 Loop time of 0.616761 on 1 procs for 579 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 = -330.278181888 -330.280407036 -330.280407036 Force two-norm initial, final = 0.718786 1.79697e-11 Force max component initial, final = 0.654771 1.39849e-11 Final line search alpha, max atom move = 1 1.39849e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52165 | 0.52165 | 0.52165 | 0.0 | 84.58 Neigh | 0.041599 | 0.041599 | 0.041599 | 0.0 | 6.74 Comm | 0.013908 | 0.013908 | 0.013908 | 0.0 | 2.26 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.08 Other | | 0.03899 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220663 -330.32266 -330.32266 -215.88558 127.72867 -187.44583 -587.93958 -330.32266 0 220700 -330.32535 -330.32535 41.593013 30.229801 43.359776 51.189462 -330.32535 0 220800 -330.32548 -330.32548 5.2888311 11.517574 2.3494582 1.9994613 -330.32548 0 220900 -330.32549 -330.32549 1.1493918 0.83259767 1.540811 1.0747666 -330.32549 0 221000 -330.32549 -330.32549 -0.022907043 -0.040630408 -0.010806022 -0.017284698 -330.32549 0 221100 -330.32549 -330.32549 0.025279963 0.03650728 0.020474873 0.018857735 -330.32549 0 221114 -330.32549 -330.32549 0.00012472387 0.00065573666 0.00092947152 -0.0012110366 -330.32549 0 Loop time of 0.646458 on 1 procs for 451 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.322660272 -330.325486595 -330.325486595 Force two-norm initial, final = 0.806904 5.98045e-06 Force max component initial, final = 0.728475 1.52051e-06 Final line search alpha, max atom move = 1 1.52051e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52883 | 0.52883 | 0.52883 | 0.0 | 81.80 Neigh | 0.023757 | 0.023757 | 0.023757 | 0.0 | 3.67 Comm | 0.024031 | 0.024031 | 0.024031 | 0.0 | 3.72 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.06 Other | | 0.06935 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 221114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221114 -330.3667 -330.3667 -221.47639 144.67266 -208.62132 -600.48051 -330.3667 0 221200 -330.36974 -330.36974 9.7316282 -3.2149238 19.611214 12.798594 -330.36974 0 221300 -330.36977 -330.36977 4.1439317 4.7209312 3.3418551 4.3690089 -330.36977 0 221400 -330.36977 -330.36977 0.99151632 1.0635403 0.77978367 1.131225 -330.36977 0 221500 -330.36977 -330.36977 -0.011451779 -0.016135376 0.00014341874 -0.018363381 -330.36977 0 221595 -330.36977 -330.36977 0.0058907806 -0.0049104183 0.0084635219 0.014119238 -330.36977 0 Loop time of 0.5788 on 1 procs for 481 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 = -330.366696534 -330.369772767 -330.369772767 Force two-norm initial, final = 0.834065 2.14382e-05 Force max component initial, final = 0.743883 1.74942e-05 Final line search alpha, max atom move = 1 1.74942e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45577 | 0.45577 | 0.45577 | 0.0 | 78.74 Neigh | 0.072292 | 0.072292 | 0.072292 | 0.0 | 12.49 Comm | 0.013464 | 0.013464 | 0.013464 | 0.0 | 2.33 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.08 Other | | 0.03676 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 221595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221595 -330.4044 -330.4044 -203.56664 151.2524 -220.39163 -541.56069 -330.4044 0 221600 -330.40576 -330.40576 -35.779608 -314.27201 579.3171 -372.38392 -330.40576 0 221700 -330.40706 -330.40706 10.416109 13.803011 4.2957477 13.149567 -330.40706 0 221800 -330.40709 -330.40709 1.0899723 -0.50633499 1.4189305 2.3573212 -330.40709 0 221900 -330.40709 -330.40709 0.86311054 -0.16635703 1.5466377 1.209051 -330.40709 0 222000 -330.40709 -330.40709 0.29090348 -0.54916152 -0.98426222 2.4061342 -330.40709 0 222100 -330.40709 -330.40709 0.170924 0.27585992 0.14384326 0.093068833 -330.40709 0 222200 -330.40709 -330.40709 0.0028319784 0.00066987952 0.029165061 -0.021339005 -330.40709 0 222300 -330.40709 -330.40709 -0.0045749786 -0.0045497048 -0.0046088369 -0.0045663942 -330.40709 0 222392 -330.40709 -330.40709 8.3457789e-06 7.8995329e-06 7.5647392e-06 9.5730647e-06 -330.40709 0 Loop time of 0.805496 on 1 procs for 797 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 = -330.404397947 -330.407091754 -330.407091754 Force two-norm initial, final = 0.771993 3.32486e-08 Force max component initial, final = 0.67077 1.18591e-08 Final line search alpha, max atom move = 1 1.18591e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65695 | 0.65695 | 0.65695 | 0.0 | 81.56 Neigh | 0.038115 | 0.038115 | 0.038115 | 0.0 | 4.73 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 2.40 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.08 Other | | 0.09028 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 Neighbor list builds = 99 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 : 222392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222392 -330.42814 -330.42814 -149.21554 152.46912 -215.10115 -385.01459 -330.42814 0 222400 -330.42932 -330.42932 -81.333644 -56.741436 -60.699399 -126.5601 -330.42932 0 222500 -330.42972 -330.42972 -12.030806 -27.916372 13.791495 -21.967541 -330.42972 0 222600 -330.42972 -330.42972 -0.63374843 -0.82577487 -0.37626169 -0.69920873 -330.42972 0 222700 -330.42972 -330.42972 -0.49587733 -0.65579796 -0.25175057 -0.58008347 -330.42972 0 222800 -330.42972 -330.42972 0.24320895 0.2245518 0.32588453 0.17919052 -330.42972 0 222900 -330.42972 -330.42972 0.20312199 0.25510654 0.16111346 0.19314595 -330.42972 0 223000 -330.42972 -330.42972 0.14347609 0.26284802 0.25621068 -0.088630424 -330.42972 0 223100 -330.42972 -330.42972 -0.50194894 -0.47740072 -0.096065386 -0.9323807 -330.42972 0 223200 -330.42972 -330.42972 -0.013697905 -0.040965 -0.009931924 0.0098032084 -330.42972 0 223300 -330.42972 -330.42972 -0.017837673 -0.014650955 -0.021599342 -0.017262722 -330.42972 0 223338 -330.42972 -330.42972 -0.01315662 -0.010415702 -0.030206784 0.0011526263 -330.42972 0 Loop time of 0.881436 on 1 procs for 946 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.428138995 -330.429721814 -330.429721814 Force two-norm initial, final = 0.594968 4.01982e-05 Force max component initial, final = 0.476792 3.741e-05 Final line search alpha, max atom move = 1 3.741e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72754 | 0.72754 | 0.72754 | 0.0 | 82.54 Neigh | 0.03292 | 0.03292 | 0.03292 | 0.0 | 3.73 Comm | 0.038288 | 0.038288 | 0.038288 | 0.0 | 4.34 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.08161 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223338 -330.42997 -330.42997 -43.226564 156.08091 -183.54184 -102.21876 -330.42997 0 223400 -330.43026 -330.43026 -1.7634428 1.105217 1.0964197 -7.491965 -330.43026 0 223500 -330.43027 -330.43027 -0.14566278 -0.53747332 0.20779867 -0.10731369 -330.43027 0 223600 -330.43027 -330.43027 -0.53600886 -0.86935265 -0.86052327 0.12184933 -330.43027 0 223700 -330.43027 -330.43027 0.018182779 0.017751176 0.027001773 0.009795388 -330.43027 0 223800 -330.43027 -330.43027 0.038332821 0.0086427839 0.036116392 0.070239287 -330.43027 0 223900 -330.43027 -330.43027 -0.0044738391 -0.0049318518 -0.00444153 -0.0040481357 -330.43027 0 224000 -330.43027 -330.43027 -4.9453181e-06 0.00055876531 0.00048382007 -0.0010574213 -330.43027 0 224100 -330.43027 -330.43027 -1.2705828e-05 -3.9515765e-05 1.5802906e-05 -1.4404624e-05 -330.43027 0 224200 -330.43027 -330.43027 3.2709057e-09 1.9170973e-09 1.503748e-09 6.3918719e-09 -330.43027 0 224234 -330.43027 -330.43027 4.111483e-09 5.0045708e-09 4.2436825e-09 3.0861958e-09 -330.43027 0 Loop time of 0.841302 on 1 procs for 896 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429967068 -330.430273278 -330.430273278 Force two-norm initial, final = 0.328955 1.55301e-11 Force max component initial, final = 0.227264 6.19485e-12 Final line search alpha, max atom move = 1 6.19485e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7188 | 0.7188 | 0.7188 | 0.0 | 85.44 Neigh | 0.017015 | 0.017015 | 0.017015 | 0.0 | 2.02 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 2.57 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.11 Other | | 0.08281 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 224234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224234 -330.40333 -330.40333 164.58819 212.99638 -129.93663 410.70482 -330.40333 0 224300 -330.4049 -330.4049 -4.4969113 -6.6535218 -2.0805639 -4.7566481 -330.4049 0 224400 -330.40492 -330.40492 0.23813331 1.5537001 2.5526512 -3.3919513 -330.40492 0 224500 -330.40493 -330.40493 0.17663154 0.64627581 0.39355581 -0.50993701 -330.40493 0 224600 -330.40493 -330.40493 0.12322882 0.08029162 0.18647206 0.10292279 -330.40493 0 224700 -330.40493 -330.40493 -0.0048739654 0.0068624631 -0.0059816299 -0.015502729 -330.40493 0 224800 -330.40493 -330.40493 0.000173465 -0.00053460326 0.00013046481 0.00092453344 -330.40493 0 224900 -330.40493 -330.40493 1.4882583e-05 7.8273251e-06 4.8840842e-05 -1.2020419e-05 -330.40493 0 225000 -330.40493 -330.40493 1.2362916e-07 1.2751083e-07 1.1039013e-07 1.3298652e-07 -330.40493 0 225034 -330.40493 -330.40493 9.406156e-08 1.2798295e-07 1.4630112e-07 7.9006052e-09 -330.40493 0 Loop time of 0.733345 on 1 procs for 800 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 = -330.403327482 -330.404927046 -330.404927046 Force two-norm initial, final = 0.614226 2.42432e-10 Force max component initial, final = 0.508518 1.81211e-10 Final line search alpha, max atom move = 1 1.81211e-10 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61229 | 0.61229 | 0.61229 | 0.0 | 83.49 Neigh | 0.019612 | 0.019612 | 0.019612 | 0.0 | 2.67 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 2.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.10 Other | | 0.08277 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 225034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225034 -330.34738 -330.34738 364.81616 249.60259 -78.484835 923.33072 -330.34738 0 225100 -330.35354 -330.35354 1.4372677 5.9690794 -1.055137 -0.60213946 -330.35354 0 225200 -330.35362 -330.35362 0.7265936 0.30961306 0.48072592 1.3894418 -330.35362 0 225300 -330.35363 -330.35363 -1.1468431 -1.5176062 -2.5400727 0.61714973 -330.35363 0 225400 -330.35363 -330.35363 0.55788508 0.91096958 0.39229648 0.3703892 -330.35363 0 225500 -330.35363 -330.35363 0.098028934 0.019595368 0.24588407 0.028607362 -330.35363 0 225600 -330.35363 -330.35363 0.076494764 0.058010344 0.087093496 0.084380453 -330.35363 0 225700 -330.35363 -330.35363 0.002268127 0.0012474118 0.00083952556 0.0047174436 -330.35363 0 225800 -330.35363 -330.35363 -0.0042838213 0.0061690959 0.00085910113 -0.019879661 -330.35363 0 225900 -330.35363 -330.35363 -2.6576312e-06 -2.7897561e-05 -1.4543186e-05 3.4467854e-05 -330.35363 0 226000 -330.35363 -330.35363 1.0367907e-07 -5.3535769e-06 -1.13024e-06 6.7948541e-06 -330.35363 0 226058 -330.35363 -330.35363 9.6377424e-09 -2.7658492e-07 -1.0749942e-07 4.1299756e-07 -330.35363 0 Loop time of 1.37094 on 1 procs for 1024 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 = -330.347380863 -330.353625533 -330.353625533 Force two-norm initial, final = 1.23187 6.87366e-10 Force max component initial, final = 1.14338 5.1131e-10 Final line search alpha, max atom move = 1 5.1131e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 82.95 Neigh | 0.048625 | 0.048625 | 0.048625 | 0.0 | 3.55 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 1.81 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.07 Other | | 0.1591 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 226058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226058 -330.27207 -330.27207 457.02466 204.53321 -30.809215 1197.35 -330.27207 0 226100 -330.28151 -330.28151 13.284815 44.061378 14.938938 -19.14587 -330.28151 0 226200 -330.28188 -330.28188 -17.726094 -12.59514 -25.750967 -14.832176 -330.28188 0 226300 -330.28189 -330.28189 0.035749652 1.0347426 -1.5061891 0.57869548 -330.28189 0 226400 -330.28189 -330.28189 -0.3284011 -0.28895117 -0.24484194 -0.4514102 -330.28189 0 226500 -330.28189 -330.28189 0.54059474 0.65556358 0.19557163 0.77064902 -330.28189 0 226600 -330.28189 -330.28189 0.0063112328 -0.065036989 0.05097947 0.032991217 -330.28189 0 226700 -330.28189 -330.28189 0.0006530306 -0.024909618 0.019380197 0.0074885121 -330.28189 0 226747 -330.28189 -330.28189 -0.0021686041 0.0058603725 -0.0037194837 -0.0086467012 -330.28189 0 Loop time of 0.587677 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 = -330.272068795 -330.281889248 -330.281889248 Force two-norm initial, final = 1.56269 1.40403e-05 Force max component initial, final = 1.48309 1.07074e-05 Final line search alpha, max atom move = 1 1.07074e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47459 | 0.47459 | 0.47459 | 0.0 | 80.76 Neigh | 0.041238 | 0.041238 | 0.041238 | 0.0 | 7.02 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 3.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.12 Other | | 0.05253 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 116 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 : 226747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226747 -330.18627 -330.18627 488.22738 134.06785 6.3092545 1324.305 -330.18627 0 226800 -330.19762 -330.19762 67.91192 122.71847 49.576933 31.440356 -330.19762 0 226900 -330.19781 -330.19781 -0.90948644 -0.95047246 -1.0017997 -0.77618721 -330.19781 0 227000 -330.19781 -330.19781 0.5722024 0.63793665 0.44305851 0.63561203 -330.19781 0 227100 -330.19781 -330.19781 0.016312621 0.07600531 0.12970809 -0.15677553 -330.19781 0 227187 -330.19781 -330.19781 0.00077486832 0.0008093756 0.00086967746 0.0006455519 -330.19781 0 Loop time of 0.376181 on 1 procs for 440 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.186266349 -330.19781462 -330.19781462 Force two-norm initial, final = 1.7131 1.68476e-06 Force max component initial, final = 1.64086 1.07798e-06 Final line search alpha, max atom move = 1 1.07798e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29105 | 0.29105 | 0.29105 | 0.0 | 77.37 Neigh | 0.03448 | 0.03448 | 0.03448 | 0.0 | 9.17 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 5.42 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.09 Other | | 0.02984 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 227187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227187 -330.09699 -330.09699 484.27914 63.965324 29.087022 1359.7851 -330.09699 0 227200 -330.10741 -330.10741 29.880758 95.290819 48.752185 -54.400731 -330.10741 0 227300 -330.10875 -330.10875 -13.61063 -23.931367 -5.6436611 -11.256863 -330.10875 0 227400 -330.10876 -330.10876 -0.011711572 -0.29195975 -0.55420499 0.81103003 -330.10876 0 227500 -330.10876 -330.10876 -0.20129827 0.90646584 -0.90410446 -0.6062562 -330.10876 0 227600 -330.10876 -330.10876 -0.041306747 0.1762524 -0.13416301 -0.16600963 -330.10876 0 227700 -330.10876 -330.10876 -0.088212767 -0.061074658 -0.07921516 -0.12434848 -330.10876 0 227800 -330.10876 -330.10876 -0.038640041 -0.033647661 -0.03941289 -0.042859572 -330.10876 0 227900 -330.10876 -330.10876 -5.4624197e-05 0.00015837046 0.00015661458 -0.00047885763 -330.10876 0 228000 -330.10876 -330.10876 -1.3325474e-07 -8.1424117e-08 -8.4233786e-08 -2.3410633e-07 -330.10876 0 228044 -330.10876 -330.10876 -1.6062994e-09 5.9478096e-08 -3.664936e-09 -6.0632058e-08 -330.10876 0 Loop time of 0.951473 on 1 procs for 857 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 = -330.096986853 -330.108763152 -330.108763152 Force two-norm initial, final = 1.75209 1.0961e-10 Force max component initial, final = 1.6854 7.51331e-11 Final line search alpha, max atom move = 1 7.51331e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75339 | 0.75339 | 0.75339 | 0.0 | 79.18 Neigh | 0.071308 | 0.071308 | 0.071308 | 0.0 | 7.49 Comm | 0.044479 | 0.044479 | 0.044479 | 0.0 | 4.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.08 Other | | 0.08133 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 228044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228044 -330.00962 -330.00962 463.16801 12.450606 42.864965 1334.1885 -330.00962 0 228100 -330.02041 -330.02041 -23.914692 -40.225619 -67.882516 36.36406 -330.02041 0 228200 -330.0206 -330.0206 4.0414629 1.19279 5.1907919 5.7408067 -330.0206 0 228300 -330.02061 -330.02061 0.11368379 -0.23565066 0.44099078 0.13571124 -330.02061 0 228400 -330.02061 -330.02061 0.49733822 0.5073099 0.59790468 0.38680009 -330.02061 0 228500 -330.02061 -330.02061 0.01247049 0.028016766 0.12470381 -0.1153091 -330.02061 0 228600 -330.02061 -330.02061 -0.016745466 -0.014314958 -0.031624038 -0.0042974008 -330.02061 0 228700 -330.02061 -330.02061 0.0026858979 0.0030918698 -0.001275692 0.0062415158 -330.02061 0 228800 -330.02061 -330.02061 -1.2035864e-05 0.00095201145 -0.00081145326 -0.00017666578 -330.02061 0 228872 -330.02061 -330.02061 -1.2238387e-08 -3.8368659e-07 -6.75807e-08 4.1455213e-07 -330.02061 0 Loop time of 0.750361 on 1 procs for 828 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 = -330.009616891 -330.020606066 -330.020606066 Force two-norm initial, final = 1.71658 3.56089e-09 Force max component initial, final = 1.65426 9.80356e-10 Final line search alpha, max atom move = 1 9.80356e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64447 | 0.64447 | 0.64447 | 0.0 | 85.89 Neigh | 0.027426 | 0.027426 | 0.027426 | 0.0 | 3.65 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 2.60 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.05807 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 228872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228872 -329.92831 -329.92831 433.69177 -13.500686 51.977317 1262.5987 -329.92831 0 228900 -329.93745 -329.93745 19.06384 44.367279 -83.059619 95.883861 -329.93745 0 229000 -329.93788 -329.93788 0.7964182 0.19139144 1.8345116 0.36335154 -329.93788 0 229100 -329.93788 -329.93788 -1.0408114 -0.5645105 -1.7823777 -0.77554614 -329.93788 0 229200 -329.93788 -329.93788 -0.60692769 -0.55972858 -0.53306652 -0.72798796 -329.93788 0 229300 -329.93788 -329.93788 0.14043425 0.25187305 0.083002394 0.08642732 -329.93788 0 229400 -329.93788 -329.93788 0.25358442 0.4147992 0.066010838 0.27994324 -329.93788 0 229500 -329.93788 -329.93788 0.21928972 0.054745461 0.39824764 0.20487607 -329.93788 0 229600 -329.93788 -329.93788 0.066397042 0.041084504 -0.088902276 0.2470089 -329.93788 0 229700 -329.93788 -329.93788 -0.0023566486 -0.0035007239 -0.001112649 -0.0024565728 -329.93788 0 229800 -329.93788 -329.93788 -0.0003856017 -5.2081363e-05 -0.0001564746 -0.00094824915 -329.93788 0 229887 -329.93788 -329.93788 -5.6485111e-06 -6.3237875e-06 -5.9483131e-06 -4.6734328e-06 -329.93788 0 Loop time of 1.11021 on 1 procs for 1015 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 = -329.928311707 -329.937882523 -329.937882523 Force two-norm initial, final = 1.62368 1.26844e-08 Force max component initial, final = 1.56605 7.84802e-09 Final line search alpha, max atom move = 1 7.84802e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88609 | 0.88609 | 0.88609 | 0.0 | 79.81 Neigh | 0.078196 | 0.078196 | 0.078196 | 0.0 | 7.04 Comm | 0.040769 | 0.040769 | 0.040769 | 0.0 | 3.67 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.09 Other | | 0.1039 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 101 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 : 229887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229887 -329.85593 -329.85593 391.6673 -27.869775 52.950442 1149.9212 -329.85593 0 229900 -329.86277 -329.86277 -5.792966 8.8347305 -26.768095 0.55446598 -329.86277 0 230000 -329.86368 -329.86368 -0.93414512 -1.0070432 -2.0051453 0.20975312 -329.86368 0 230100 -329.86369 -329.86369 -0.73154475 -0.52035629 -0.39832418 -1.2759538 -329.86369 0 230200 -329.86369 -329.86369 -0.13714699 0.36343109 -0.4515935 -0.32327856 -329.86369 0 230300 -329.86369 -329.86369 0.022623979 -0.0094149453 -0.050510334 0.12779721 -329.86369 0 230400 -329.86369 -329.86369 -0.10242724 -0.108393 -0.10273236 -0.09615636 -329.86369 0 230467 -329.86369 -329.86369 -3.1837406e-05 -0.00045511817 0.0003571143 2.4916483e-06 -329.86369 0 Loop time of 0.809686 on 1 procs for 580 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 = -329.855932568 -329.863692792 -329.863692792 Force two-norm initial, final = 1.4784 3.16399e-06 Force max component initial, final = 1.42678 7.43625e-07 Final line search alpha, max atom move = 1 7.43625e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64115 | 0.64115 | 0.64115 | 0.0 | 79.19 Neigh | 0.058815 | 0.058815 | 0.058815 | 0.0 | 7.26 Comm | 0.040253 | 0.040253 | 0.040253 | 0.0 | 4.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.06871 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 230467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230467 -329.79366 -329.79366 333.42191 -45.928425 42.949372 1003.2448 -329.79366 0 230500 -329.7992 -329.7992 43.899891 88.918043 25.117465 17.664164 -329.7992 0 230600 -329.79947 -329.79947 1.3415801 -0.39443523 2.4221219 1.9970537 -329.79947 0 230700 -329.79947 -329.79947 -0.35029474 -0.24690658 -0.63562183 -0.16835582 -329.79947 0 230800 -329.79947 -329.79947 -1.113824 -1.3141251 -1.4800709 -0.54727597 -329.79947 0 230900 -329.79947 -329.79947 -0.043918538 -0.1240786 -0.046662091 0.038985075 -329.79947 0 231000 -329.79947 -329.79947 -0.010970421 -0.0081326956 -0.010772443 -0.014006123 -329.79947 0 231100 -329.79947 -329.79947 -0.00027074975 -0.00087962027 -0.00076192188 0.0008292929 -329.79947 0 231200 -329.79947 -329.79947 1.9093162e-06 4.4293647e-06 -7.4612424e-07 2.0447082e-06 -329.79947 0 231300 -329.79947 -329.79947 1.3194784e-08 2.2928432e-08 4.8965201e-09 1.1759401e-08 -329.79947 0 231321 -329.79947 -329.79947 -9.6689503e-10 -1.1049492e-09 -7.139785e-10 -1.0817574e-09 -329.79947 0 Loop time of 0.886669 on 1 procs for 854 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 = -329.793660447 -329.799469621 -329.799469621 Force two-norm initial, final = 1.28994 3.03511e-12 Force max component initial, final = 1.2452 1.37202e-12 Final line search alpha, max atom move = 1 1.37202e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75595 | 0.75595 | 0.75595 | 0.0 | 85.26 Neigh | 0.03648 | 0.03648 | 0.03648 | 0.0 | 4.11 Comm | 0.023035 | 0.023035 | 0.023035 | 0.0 | 2.60 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.11 Other | | 0.07009 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231321 -329.74141 -329.74141 267.42241 -62.30763 27.372755 837.2021 -329.74141 0 231400 -329.74539 -329.74539 50.681601 49.183348 22.642872 80.218584 -329.74539 0 231500 -329.74542 -329.74542 -2.8652789 -1.9436322 -6.4515546 -0.20064977 -329.74542 0 231600 -329.74542 -329.74542 -1.1589825 -1.3243435 0.21045133 -2.3630553 -329.74542 0 231700 -329.74542 -329.74542 -0.29973313 -0.24040257 -0.20891855 -0.44987827 -329.74542 0 231800 -329.74542 -329.74542 -0.15828289 -0.13416559 -0.14859964 -0.19208345 -329.74542 0 231900 -329.74542 -329.74542 -0.18095877 -0.32480443 -0.068195499 -0.1498764 -329.74542 0 232000 -329.74542 -329.74542 -0.079724738 -0.067967128 -0.094331854 -0.076875234 -329.74542 0 232100 -329.74542 -329.74542 -0.00053940927 -0.00029704091 -0.0082117514 0.0068905645 -329.74542 0 232137 -329.74542 -329.74542 3.7622074e-05 0.00047436861 0.00019108512 -0.0005525875 -329.74542 0 Loop time of 0.834317 on 1 procs for 816 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 = -329.741412973 -329.745419014 -329.745419014 Force two-norm initial, final = 1.07749 1.90425e-06 Force max component initial, final = 1.0394 6.85975e-07 Final line search alpha, max atom move = 1 6.85975e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69209 | 0.69209 | 0.69209 | 0.0 | 82.95 Neigh | 0.0271 | 0.0271 | 0.0271 | 0.0 | 3.25 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.61 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.09231 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 232137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232137 -329.69887 -329.69887 205.68094 -62.843935 13.594584 666.29218 -329.69887 0 232200 -329.70134 -329.70134 -26.670357 -46.333568 0.23411343 -33.911616 -329.70134 0 232300 -329.7014 -329.7014 0.31601025 0.24980072 -4.5865696 5.2847996 -329.7014 0 232400 -329.7014 -329.7014 0.017844246 0.073821478 0.047662051 -0.067950791 -329.7014 0 232500 -329.7014 -329.7014 0.0007145719 0.018515143 -0.0053335062 -0.011037921 -329.7014 0 232600 -329.7014 -329.7014 0.00033875541 0.00036239151 0.0002102954 0.00044357932 -329.7014 0 232700 -329.7014 -329.7014 5.8943745e-06 -5.9959733e-05 -1.5978933e-06 7.924075e-05 -329.7014 0 232800 -329.7014 -329.7014 4.6642428e-05 -6.2236668e-05 8.82109e-05 0.00011395305 -329.7014 0 232900 -329.7014 -329.7014 -7.6358787e-08 1.5939875e-08 -1.7016601e-08 -2.2799964e-07 -329.7014 0 233000 -329.7014 -329.7014 -6.858374e-08 -1.0879286e-07 -2.1613072e-08 -7.5345288e-08 -329.7014 0 233019 -329.7014 -329.7014 2.0089571e-09 -1.7609566e-08 1.0289473e-08 1.3346964e-08 -329.7014 0 Loop time of 0.772343 on 1 procs for 882 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 = -329.69887273 -329.701404808 -329.701404808 Force two-norm initial, final = 0.858539 3.26008e-11 Force max component initial, final = 0.827401 2.18736e-11 Final line search alpha, max atom move = 1 2.18736e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62233 | 0.62233 | 0.62233 | 0.0 | 80.58 Neigh | 0.049896 | 0.049896 | 0.049896 | 0.0 | 6.46 Comm | 0.030741 | 0.030741 | 0.030741 | 0.0 | 3.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.11 Other | | 0.06834 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 233019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233019 -329.66611 -329.66611 154.08634 -40.965064 4.6056916 498.6184 -329.66611 0 233100 -329.66751 -329.66751 25.439734 19.444015 12.401427 44.473758 -329.66751 0 233200 -329.66753 -329.66753 0.53151447 -0.93230381 1.4379145 1.0889327 -329.66753 0 233300 -329.66754 -329.66754 0.18327732 0.067039008 0.48228443 0.00050852965 -329.66754 0 233400 -329.66754 -329.66754 -0.030998488 -0.24319327 0.39445542 -0.24425762 -329.66754 0 233500 -329.66754 -329.66754 0.00051043718 0.00035559292 0.0074855213 -0.0063098026 -329.66754 0 233600 -329.66754 -329.66754 -0.0029118455 -0.0031845679 -0.0046243863 -0.00092658218 -329.66754 0 233700 -329.66754 -329.66754 0.00014964307 6.6446375e-05 0.0001354331 0.00024704972 -329.66754 0 233723 -329.66754 -329.66754 -5.9169226e-08 -0.00022093812 8.7692723e-05 0.00013306789 -329.66754 0 Loop time of 0.602282 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 = -329.666107486 -329.667535133 -329.667535133 Force two-norm initial, final = 0.641843 3.39905e-07 Force max component initial, final = 0.619293 2.74462e-07 Final line search alpha, max atom move = 1 2.74462e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49854 | 0.49854 | 0.49854 | 0.0 | 82.78 Neigh | 0.027081 | 0.027081 | 0.027081 | 0.0 | 4.50 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 3.12 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.12 Other | | 0.057 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 233723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233723 -329.64368 -329.64368 109.19778 -6.9496314 0.066187013 334.4768 -329.64368 0 233800 -329.64433 -329.64433 -4.9392432 -5.463353 1.6847824 -11.039159 -329.64433 0 233900 -329.64434 -329.64434 0.19936852 -0.097756622 0.23215636 0.46370581 -329.64434 0 234000 -329.64434 -329.64434 0.12798731 0.014958233 0.49710471 -0.128101 -329.64434 0 234100 -329.64434 -329.64434 -0.015444028 -0.047149143 -0.025854049 0.026671108 -329.64434 0 234169 -329.64434 -329.64434 -0.00041916966 -0.00074684564 0.00010505914 -0.00061572249 -329.64434 0 Loop time of 0.41988 on 1 procs for 446 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 = -329.643681049 -329.644337335 -329.644337335 Force two-norm initial, final = 0.429499 1.34091e-06 Force max component initial, final = 0.415482 9.27823e-07 Final line search alpha, max atom move = 1 9.27823e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35334 | 0.35334 | 0.35334 | 0.0 | 84.15 Neigh | 0.020471 | 0.020471 | 0.020471 | 0.0 | 4.88 Comm | 0.011372 | 0.011372 | 0.011372 | 0.0 | 2.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.11 Other | | 0.03418 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 234169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234169 -329.63234 -329.63234 59.323244 11.526819 -1.3863338 167.82925 -329.63234 0 234200 -329.63251 -329.63251 0.88456449 1.483063 1.0423899 0.12824057 -329.63251 0 234300 -329.63251 -329.63251 1.2175168 -0.031957177 2.6401287 1.0443789 -329.63251 0 234400 -329.63251 -329.63251 0.37366383 0.35201381 0.53907375 0.22990393 -329.63251 0 234500 -329.63251 -329.63251 0.18483462 0.16413539 0.23104565 0.15932281 -329.63251 0 234600 -329.63251 -329.63251 0.0011317888 -0.0044203837 0.0031253532 0.004690397 -329.63251 0 234700 -329.63251 -329.63251 0.0013040132 0.0045816697 -0.0011793011 0.00050967089 -329.63251 0 234800 -329.63251 -329.63251 1.0528343e-05 9.561097e-06 8.8262353e-06 1.3197696e-05 -329.63251 0 234900 -329.63251 -329.63251 -1.4490451e-07 5.3009122e-07 -4.2899767e-06 3.325172e-06 -329.63251 0 234935 -329.63251 -329.63251 -6.4222093e-08 -1.3085457e-07 -1.6483669e-07 1.0302498e-07 -329.63251 0 Loop time of 0.691312 on 1 procs for 766 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 = -329.632335723 -329.632514577 -329.632514577 Force two-norm initial, final = 0.216466 3.89345e-10 Force max component initial, final = 0.208495 2.04792e-10 Final line search alpha, max atom move = 1 2.04792e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58507 | 0.58507 | 0.58507 | 0.0 | 84.63 Neigh | 0.0093586 | 0.0093586 | 0.0093586 | 0.0 | 1.35 Comm | 0.018799 | 0.018799 | 0.018799 | 0.0 | 2.72 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.11 Other | | 0.07712 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 234935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234935 -329.63248 -329.63248 -1.1315256 0.78228336 -1.0227747 -3.1540853 -329.63248 0 235000 -329.6325 -329.6325 -0.098509215 0.041739505 -0.1213214 -0.21594575 -329.6325 0 235100 -329.6325 -329.6325 0.097039158 0.10848542 0.11327429 0.069357764 -329.6325 0 235200 -329.6325 -329.6325 0.055105793 -0.15416143 0.10611683 0.21336198 -329.6325 0 235300 -329.6325 -329.6325 -0.31699075 -0.47663088 -0.17833378 -0.29600761 -329.6325 0 235400 -329.6325 -329.6325 -0.0011296957 -0.0016171539 -0.00042203288 -0.0013499004 -329.6325 0 235500 -329.6325 -329.6325 -0.00017805898 -0.00023563238 -8.2479247e-05 -0.00021606533 -329.6325 0 235600 -329.6325 -329.6325 -2.3971072e-07 1.45956e-07 -7.820888e-07 -8.2999355e-08 -329.6325 0 Loop time of 0.620712 on 1 procs for 665 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 = -329.632484025 -329.632497445 -329.632497445 Force two-norm initial, final = 0.0159137 1.05154e-09 Force max component initial, final = 0.00558212 9.71646e-10 Final line search alpha, max atom move = 1 9.71646e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55501 | 0.55501 | 0.55501 | 0.0 | 89.41 Neigh | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 2.39 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.11 Other | | 0.0494 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 235600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235600 -329.6441 -329.6441 -59.722445 -10.560561 -0.2626117 -168.34416 -329.6441 0 235700 -329.64428 -329.64428 1.6318632 4.5401926 -0.50691976 0.86231659 -329.64428 0 235800 -329.64428 -329.64428 -2.8550509 -1.5453419 -2.0487123 -4.9710984 -329.64428 0 235900 -329.64428 -329.64428 -0.16286797 -0.043618618 -0.23423928 -0.21074601 -329.64428 0 236000 -329.64428 -329.64428 0.0028363867 -0.014608479 0.0091855206 0.013932119 -329.64428 0 236100 -329.64428 -329.64428 0.0044021101 0.0057756199 0.0021555368 0.0052751738 -329.64428 0 236200 -329.64428 -329.64428 1.3349752e-06 3.0772729e-06 5.8246796e-06 -4.8970271e-06 -329.64428 0 236300 -329.64428 -329.64428 3.114127e-06 -1.8644596e-06 5.711658e-06 5.4951826e-06 -329.64428 0 236400 -329.64428 -329.64428 3.0973308e-08 4.221659e-08 1.5902186e-08 3.480115e-08 -329.64428 0 236448 -329.64428 -329.64428 1.9690615e-08 4.6695247e-08 -5.3537334e-09 1.7730332e-08 -329.64428 0 Loop time of 0.691125 on 1 procs for 848 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644100128 -329.644281652 -329.644281652 Force two-norm initial, final = 0.216799 6.25907e-11 Force max component initial, final = 0.209146 5.801e-11 Final line search alpha, max atom move = 1 5.801e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59066 | 0.59066 | 0.59066 | 0.0 | 85.46 Neigh | 0.01163 | 0.01163 | 0.01163 | 0.0 | 1.68 Comm | 0.020394 | 0.020394 | 0.020394 | 0.0 | 2.95 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.06745 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 236448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236448 -329.66679 -329.66679 -104.53366 6.209734 -0.65151934 -319.15919 -329.66679 0 236500 -329.66741 -329.66741 -2.51422 -5.2895785 -2.4271721 0.17409059 -329.66741 0 236600 -329.66743 -329.66743 0.78091841 0.57573633 -1.7348546 3.5018735 -329.66743 0 236700 -329.66743 -329.66743 0.52511282 -0.45887206 1.1111629 0.92304763 -329.66743 0 236800 -329.66743 -329.66743 0.038045125 0.072489833 0.13685132 -0.095205777 -329.66743 0 236900 -329.66743 -329.66743 -0.124176 -0.13949589 -0.11013586 -0.12289626 -329.66743 0 237000 -329.66743 -329.66743 -0.00027609371 0.0063168936 -0.0073943909 0.00024921619 -329.66743 0 237100 -329.66743 -329.66743 0.011364826 0.0057784296 0.015710543 0.012605505 -329.66743 0 237200 -329.66743 -329.66743 0.024538883 0.02630035 0.028177116 0.019139182 -329.66743 0 237297 -329.66743 -329.66743 -3.7383525e-07 -1.8375641e-06 -1.4571235e-06 2.1731818e-06 -329.66743 0 Loop time of 1.17598 on 1 procs for 849 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 = -329.666792012 -329.667429043 -329.667429043 Force two-norm initial, final = 0.409831 5.90997e-09 Force max component initial, final = 0.396492 2.69983e-09 Final line search alpha, max atom move = 1 2.69983e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 86.59 Neigh | 0.019757 | 0.019757 | 0.019757 | 0.0 | 1.68 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 1.80 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.09 Other | | 0.1156 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 237297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237297 -329.69991 -329.69991 -142.14173 37.85546 -3.6889794 -460.59167 -329.69991 0 237300 -329.70011 -329.70011 147.01943 5.3257029 64.530798 371.2018 -329.70011 0 237400 -329.70125 -329.70125 2.0778953 -4.9048407 5.9583089 5.1802177 -329.70125 0 237500 -329.70126 -329.70126 -0.54869873 -0.13350647 -0.70632959 -0.80626013 -329.70126 0 237600 -329.70126 -329.70126 0.30476799 0.10399826 0.12166208 0.68864363 -329.70126 0 237700 -329.70126 -329.70126 0.14236218 0.32167626 0.041829919 0.063580359 -329.70126 0 237800 -329.70126 -329.70126 0.017859356 0.082031116 0.062798012 -0.091251058 -329.70126 0 237900 -329.70126 -329.70126 0.0050631135 0.0036934976 -0.037063195 0.048559038 -329.70126 0 237958 -329.70126 -329.70126 0.052325506 0.043976326 0.069842039 0.043158152 -329.70126 0 Loop time of 0.805864 on 1 procs for 661 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 = -329.699908522 -329.701257654 -329.701257654 Force two-norm initial, final = 0.593082 0.000138392 Force max component initial, final = 0.572139 8.6745e-05 Final line search alpha, max atom move = 1 8.6745e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63791 | 0.63791 | 0.63791 | 0.0 | 79.16 Neigh | 0.048774 | 0.048774 | 0.048774 | 0.0 | 6.05 Comm | 0.053602 | 0.053602 | 0.053602 | 0.0 | 6.65 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.08 Other | | 0.0648 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 237958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237958 -329.74299 -329.74299 -185.54421 56.470145 -10.855924 -602.24684 -329.74299 0 238000 -329.74525 -329.74525 -75.783887 -94.250596 -69.752241 -63.348822 -329.74525 0 238100 -329.74535 -329.74535 -1.9592528 -1.7727232 -4.3248266 0.21979139 -329.74535 0 238200 -329.74535 -329.74535 -0.320005 -0.17999513 -0.53338259 -0.24663727 -329.74535 0 238300 -329.74535 -329.74535 -0.33066941 -0.39912762 -0.22850155 -0.36437905 -329.74535 0 238400 -329.74535 -329.74535 0.11065568 0.14543381 0.078573738 0.10795948 -329.74535 0 238500 -329.74535 -329.74535 0.013138714 0.051484858 -0.020462173 0.0083934563 -329.74535 0 238600 -329.74535 -329.74535 0.0051148376 0.0095425977 0.002254759 0.003547156 -329.74535 0 238700 -329.74535 -329.74535 1.3998434e-05 0.00057622833 -0.00046858881 -6.564422e-05 -329.74535 0 238800 -329.74535 -329.74535 -3.1748667e-07 -1.1836628e-06 3.7947246e-08 1.9325551e-07 -329.74535 0 238849 -329.74535 -329.74535 3.2860159e-09 5.3170859e-09 2.8023721e-09 1.7385895e-09 -329.74535 0 Loop time of 0.782554 on 1 procs for 891 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 = -329.742991672 -329.745349342 -329.745349342 Force two-norm initial, final = 0.776085 9.18876e-12 Force max component initial, final = 0.748001 6.60212e-12 Final line search alpha, max atom move = 1 6.60212e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63832 | 0.63832 | 0.63832 | 0.0 | 81.57 Neigh | 0.024753 | 0.024753 | 0.024753 | 0.0 | 3.16 Comm | 0.020524 | 0.020524 | 0.020524 | 0.0 | 2.62 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.10 Other | | 0.09798 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 238849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238849 -329.79614 -329.79614 -239.50329 51.631459 -22.895494 -747.24585 -329.79614 0 238900 -329.79973 -329.79973 -4.7753423 7.7903131 -1.9489504 -20.16739 -329.79973 0 239000 -329.79985 -329.79985 -0.44993746 0.68845316 2.138737 -4.1770026 -329.79985 0 239100 -329.79986 -329.79986 -0.10153308 -0.10659364 -0.10646129 -0.091544297 -329.79986 0 239200 -329.79986 -329.79986 0.052290555 0.11181879 -0.074941582 0.11999446 -329.79986 0 239300 -329.79986 -329.79986 0.00025321602 -0.0043186676 0.0056702268 -0.00059191117 -329.79986 0 239400 -329.79986 -329.79986 1.8666246e-05 -2.2626027e-05 8.4768399e-05 -6.1436356e-06 -329.79986 0 239500 -329.79986 -329.79986 8.1984497e-07 1.0008452e-06 9.3818173e-07 5.2050796e-07 -329.79986 0 239600 -329.79986 -329.79986 3.0735443e-07 2.4504134e-07 2.7811881e-07 3.9890313e-07 -329.79986 0 239700 -329.79986 -329.79986 -2.0857027e-09 5.0978297e-09 -8.636057e-09 -2.7188807e-09 -329.79986 0 239703 -329.79986 -329.79986 9.3828996e-10 4.5157859e-10 1.2932786e-09 1.0700127e-09 -329.79986 0 Loop time of 0.699592 on 1 procs for 854 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796142906 -329.799855494 -329.799855494 Force two-norm initial, final = 0.961027 2.6476e-12 Force max component initial, final = 0.92793 1.60565e-12 Final line search alpha, max atom move = 1 1.60565e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57383 | 0.57383 | 0.57383 | 0.0 | 82.02 Neigh | 0.040804 | 0.040804 | 0.040804 | 0.0 | 5.83 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 3.12 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.0621 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 239703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239703 -329.85995 -329.85995 -298.1768 31.1869 -37.181334 -888.53595 -329.85995 0 239800 -329.86531 -329.86531 -10.047158 -12.147933 -15.417873 -2.5756678 -329.86531 0 239900 -329.86533 -329.86533 1.9063768 3.1873722 3.4069787 -0.87522037 -329.86533 0 240000 -329.86533 -329.86533 -0.35297838 -0.29923912 -0.94997418 0.19027817 -329.86533 0 240100 -329.86533 -329.86533 -0.010048294 -0.35630812 0.24599312 0.08017012 -329.86533 0 240200 -329.86533 -329.86533 -0.0044936813 0.0061506627 -0.0035118615 -0.016119845 -329.86533 0 240296 -329.86533 -329.86533 -5.4532424e-05 -6.0441636e-05 -2.7515985e-05 -7.563965e-05 -329.86533 0 Loop time of 0.462411 on 1 procs for 593 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 = -329.859946144 -329.865326618 -329.865326618 Force two-norm initial, final = 1.14099 3.17122e-07 Force max component initial, final = 1.10313 9.3919e-08 Final line search alpha, max atom move = 1 9.3919e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36999 | 0.36999 | 0.36999 | 0.0 | 80.01 Neigh | 0.036015 | 0.036015 | 0.036015 | 0.0 | 7.79 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 3.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.04088 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 99 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 : 240296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240296 -329.9348 -329.9348 -347.77364 11.787891 -47.196243 -1007.9126 -329.9348 0 240300 -329.93706 -329.93706 -876.58104 -1398.2484 -1093.5523 -137.9424 -329.93706 0 240400 -329.94192 -329.94192 -1.0433694 -7.0077886 0.38621135 3.4914691 -329.94192 0 240500 -329.94194 -329.94194 1.6689591 3.0226146 1.2831843 0.70107839 -329.94194 0 240600 -329.94194 -329.94194 0.83165157 0.80957931 1.1132505 0.57212495 -329.94194 0 240700 -329.94194 -329.94194 -0.57700507 -0.59196034 -0.50744137 -0.63161351 -329.94194 0 240800 -329.94194 -329.94194 -0.048662943 0.028800806 -0.037001816 -0.13778782 -329.94194 0 240900 -329.94194 -329.94194 -0.044467668 -0.039830826 -0.0099752764 -0.083596902 -329.94194 0 241000 -329.94194 -329.94194 -0.0076016017 -0.20485604 0.28996068 -0.10790944 -329.94194 0 241100 -329.94194 -329.94194 -0.00012098491 -0.00064636603 3.1898539e-05 0.00025151275 -329.94194 0 241104 -329.94194 -329.94194 -0.00033050841 0.00027408291 -0.00081770778 -0.00044790037 -329.94194 0 Loop time of 1.06196 on 1 procs for 808 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.934803286 -329.941941126 -329.941941126 Force two-norm initial, final = 1.29419 1.80053e-06 Force max component initial, final = 1.25098 1.01459e-06 Final line search alpha, max atom move = 1 1.01459e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92318 | 0.92318 | 0.92318 | 0.0 | 86.93 Neigh | 0.029384 | 0.029384 | 0.029384 | 0.0 | 2.77 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 1.86 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.08867 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 241104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241104 -330.01967 -330.01967 -376.10954 3.280401 -47.181428 -1084.4276 -330.01967 0 241200 -330.02827 -330.02827 6.0782738 -3.5826123 14.644031 7.1734024 -330.02827 0 241300 -330.02828 -330.02828 -0.94816715 -1.012947 -0.3506625 -1.4808919 -330.02828 0 241400 -330.02828 -330.02828 -0.65630565 -0.005486933 -1.5174247 -0.44600534 -330.02828 0 241500 -330.02828 -330.02828 -0.23017068 -0.35251753 -0.18378791 -0.15420659 -330.02828 0 241600 -330.02828 -330.02828 -1.8158444e-05 0.00069712031 0.00039901552 -0.0011506112 -330.02828 0 241700 -330.02828 -330.02828 -8.6649381e-07 -2.0092956e-06 -4.5570466e-06 3.9668608e-06 -330.02828 0 241800 -330.02828 -330.02828 -6.2101366e-08 -8.473513e-08 -3.510437e-08 -6.6464597e-08 -330.02828 0 241803 -330.02828 -330.02828 1.5462276e-08 2.0035756e-08 1.2783392e-08 1.3567682e-08 -330.02828 0 Loop time of 0.740594 on 1 procs for 699 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 = -330.01966507 -330.028284601 -330.028284601 Force two-norm initial, final = 1.39355 5.13771e-11 Force max component initial, final = 1.3455 2.48457e-11 Final line search alpha, max atom move = 1 2.48457e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56505 | 0.56505 | 0.56505 | 0.0 | 76.30 Neigh | 0.064757 | 0.064757 | 0.064757 | 0.0 | 8.74 Comm | 0.034855 | 0.034855 | 0.034855 | 0.0 | 4.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.07507 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 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 : 241803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241803 -330.11122 -330.11122 -385.97406 -7.741402 -39.002193 -1111.1786 -330.11122 0 241900 -330.12075 -330.12075 -4.9696061 -8.3539718 1.2121794 -7.7670259 -330.12075 0 242000 -330.1208 -330.1208 -0.22103391 -0.24393843 -0.21459922 -0.20456408 -330.1208 0 242100 -330.1208 -330.1208 0.0865855 0.045826752 0.11211622 0.10181353 -330.1208 0 242200 -330.1208 -330.1208 0.086614465 0.16524411 0.038556616 0.056042666 -330.1208 0 242300 -330.1208 -330.1208 0.019341915 -0.0015931689 0.014087108 0.045531807 -330.1208 0 242400 -330.1208 -330.1208 -0.0029035598 -0.0093403834 -0.00043324942 0.0010629535 -330.1208 0 242500 -330.1208 -330.1208 -0.0022086417 -0.0039657691 0.0037189574 -0.0063791133 -330.1208 0 242600 -330.1208 -330.1208 6.790727e-08 1.9873032e-07 5.3135738e-08 -4.8144253e-08 -330.1208 0 242700 -330.1208 -330.1208 -1.8212668e-08 3.321609e-08 -1.8200037e-09 -8.603409e-08 -330.1208 0 242777 -330.1208 -330.1208 -1.5689256e-09 1.0487805e-08 -8.1291927e-09 -7.0653894e-09 -330.1208 0 Loop time of 1.19566 on 1 procs for 974 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 = -330.111222476 -330.120804192 -330.120804192 Force two-norm initial, final = 1.42985 1.87469e-11 Force max component initial, final = 1.37822 1.30008e-11 Final line search alpha, max atom move = 1 1.30008e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 86.71 Neigh | 0.039706 | 0.039706 | 0.039706 | 0.0 | 3.32 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 2.15 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.08 Other | | 0.09235 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 100 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 : 242777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242777 -330.20441 -330.20441 -385.04789 -37.974163 -26.672146 -1090.4974 -330.20441 0 242800 -330.21364 -330.21364 -62.339587 -170.23997 -100.73853 83.959742 -330.21364 0 242900 -330.2143 -330.2143 -0.58328384 0.67974179 -0.11589211 -2.3137012 -330.2143 0 243000 -330.2143 -330.2143 -0.98889913 -1.0596546 -0.073502949 -1.8335398 -330.2143 0 243100 -330.2143 -330.2143 -0.8320014 -1.7075557 -0.5149522 -0.27349635 -330.2143 0 243200 -330.2143 -330.2143 0.09382449 0.17371531 -0.030119868 0.13787803 -330.2143 0 243300 -330.2143 -330.2143 0.0001928934 -0.018502161 -0.0032831366 0.022363978 -330.2143 0 243400 -330.2143 -330.2143 -0.00010128945 -0.00028929771 0.00012540004 -0.00013997067 -330.2143 0 243500 -330.2143 -330.2143 -2.4135922e-07 3.0096189e-05 -2.86705e-05 -2.1497664e-06 -330.2143 0 243600 -330.2143 -330.2143 2.0085258e-09 3.3755147e-09 9.1903654e-09 -6.5403026e-09 -330.2143 0 243601 -330.2143 -330.2143 1.0482584e-08 1.2660405e-09 1.1028227e-08 1.9153485e-08 -330.2143 0 Loop time of 1.0176 on 1 procs for 824 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 = -330.204409356 -330.214299898 -330.214299898 Force two-norm initial, final = 1.40613 2.75464e-11 Force max component initial, final = 1.35211 2.3754e-11 Final line search alpha, max atom move = 1 2.3754e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8813 | 0.8813 | 0.8813 | 0.0 | 86.61 Neigh | 0.030623 | 0.030623 | 0.030623 | 0.0 | 3.01 Comm | 0.020168 | 0.020168 | 0.020168 | 0.0 | 1.98 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.08 Other | | 0.08454 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 243601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243601 -330.29302 -330.29302 -367.8593 -82.396743 -7.2609296 -1013.9202 -330.29302 0 243700 -330.3022 -330.3022 -2.5297476 6.0878529 -17.640852 3.9637562 -330.3022 0 243800 -330.30229 -330.30229 0.085463361 0.13401964 -0.16282146 0.2851919 -330.30229 0 243900 -330.30229 -330.30229 -0.22175044 -0.76249199 0.39024772 -0.29300703 -330.30229 0 244000 -330.30229 -330.30229 -0.23155754 -0.41877093 -0.005435407 -0.27046628 -330.30229 0 244100 -330.30229 -330.30229 -0.031834323 0.010103291 -0.099651951 -0.0059543098 -330.30229 0 244200 -330.30229 -330.30229 -0.00088687654 -0.00051401135 -0.0096505218 0.0075039035 -330.30229 0 244300 -330.30229 -330.30229 -0.0023625534 -0.01483354 0.0026518116 0.0050940687 -330.30229 0 244400 -330.30229 -330.30229 -3.0505413e-07 1.3891344e-06 1.3441229e-06 -3.6484197e-06 -330.30229 0 244453 -330.30229 -330.30229 6.3102425e-08 6.1062618e-08 5.2813251e-08 7.5431404e-08 -330.30229 0 Loop time of 1.12407 on 1 procs for 852 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 = -330.293022214 -330.302288868 -330.302288868 Force two-norm initial, final = 1.31244 1.43451e-10 Force max component initial, final = 1.25674 9.35194e-11 Final line search alpha, max atom move = 1 9.35194e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89336 | 0.89336 | 0.89336 | 0.0 | 79.48 Neigh | 0.048619 | 0.048619 | 0.048619 | 0.0 | 4.33 Comm | 0.060075 | 0.060075 | 0.060075 | 0.0 | 5.34 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.08 Other | | 0.1209 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 244453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244453 -330.36961 -330.36961 -317.85561 -122.2864 25.226484 -856.50692 -330.36961 0 244500 -330.37678 -330.37678 -11.419856 -23.388732 -8.3297774 -2.5410581 -330.37678 0 244600 -330.37693 -330.37693 -7.3570446 -13.375442 -4.8124301 -3.8832616 -330.37693 0 244700 -330.37694 -330.37694 -1.55294 -0.20470604 -4.6131444 0.1590305 -330.37694 0 244800 -330.37694 -330.37694 -1.8463301 -3.1085931 0.22370669 -2.654104 -330.37694 0 244900 -330.37695 -330.37695 0.24473781 0.30000778 0.55915618 -0.12495053 -330.37695 0 245000 -330.37695 -330.37695 -0.42945254 -0.14633156 -0.48542737 -0.6565987 -330.37695 0 245100 -330.37695 -330.37695 -0.070241832 -0.023546907 -0.41421262 0.22703403 -330.37695 0 245200 -330.37695 -330.37695 -0.013045355 0.042057093 -0.26273282 0.18153967 -330.37695 0 245263 -330.37695 -330.37695 0.0028603556 0.0067510373 0.0019706596 -0.00014063003 -330.37695 0 Loop time of 0.842261 on 1 procs for 810 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 = -330.369611841 -330.376946692 -330.376946692 Force two-norm initial, final = 1.11771 1.20437e-05 Force max component initial, final = 1.0613 8.36178e-06 Final line search alpha, max atom move = 1 8.36178e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63792 | 0.63792 | 0.63792 | 0.0 | 75.74 Neigh | 0.10348 | 0.10348 | 0.10348 | 0.0 | 12.29 Comm | 0.022554 | 0.022554 | 0.022554 | 0.0 | 2.68 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.09 Other | | 0.07734 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 132 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 : 245263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245263 -330.42609 -330.42609 -219.78209 -140.22051 69.009604 -588.13537 -330.42609 0 245300 -330.42978 -330.42978 -32.735954 -55.219615 -62.452847 19.4646 -330.42978 0 245400 -330.43011 -330.43011 14.417861 20.993617 33.845234 -11.585269 -330.43011 0 245500 -330.43013 -330.43013 1.12627 3.2347623 -0.9834347 1.1274824 -330.43013 0 245600 -330.43013 -330.43013 0.10813658 -0.25240309 0.00042244307 0.57639039 -330.43013 0 245700 -330.43013 -330.43013 -0.071197239 0.35667172 -0.15038298 -0.41988046 -330.43013 0 245800 -330.43013 -330.43013 0.63960831 0.44745657 1.0514627 0.41990566 -330.43013 0 245900 -330.43013 -330.43013 0.0018071724 -0.27578379 0.021131394 0.26007391 -330.43013 0 246000 -330.43013 -330.43013 0.0017159411 0.010428982 0.0028125467 -0.0080937054 -330.43013 0 246100 -330.43013 -330.43013 0.00053983877 0.0020417782 -0.0029636511 0.0025413892 -330.43013 0 246188 -330.43013 -330.43013 0.0013196464 0.0010368725 -0.0020707117 0.0049927784 -330.43013 0 Loop time of 1.01767 on 1 procs for 925 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 = -330.426085915 -330.430130964 -330.430130964 Force two-norm initial, final = 0.78597 7.84074e-06 Force max component initial, final = 0.72856 6.18608e-06 Final line search alpha, max atom move = 1 6.18608e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85059 | 0.85059 | 0.85059 | 0.0 | 83.58 Neigh | 0.049855 | 0.049855 | 0.049855 | 0.0 | 4.90 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 2.57 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.10 Other | | 0.08996 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246188 -330.45642 -330.45642 -84.597729 -132.55884 115.66781 -236.90215 -330.45642 0 246200 -330.45709 -330.45709 -91.152486 -112.624 -32.205109 -128.62835 -330.45709 0 246300 -330.45727 -330.45727 -3.9264231 -2.8421753 -14.713503 5.7764089 -330.45727 0 246400 -330.45728 -330.45728 0.13443832 -0.15644377 0.35940186 0.20035689 -330.45728 0 246500 -330.45728 -330.45728 -0.081093557 0.10808008 0.015478747 -0.3668395 -330.45728 0 246600 -330.45728 -330.45728 -0.00060055437 -0.00059660729 -0.00057976825 -0.00062528758 -330.45728 0 246700 -330.45728 -330.45728 -7.2269938e-09 -1.6792347e-07 6.8059995e-08 7.8182497e-08 -330.45728 0 246800 -330.45728 -330.45728 1.5168108e-09 5.793071e-11 -1.9990914e-08 2.4483415e-08 -330.45728 0 246822 -330.45728 -330.45728 -8.520761e-09 -1.3636023e-08 -1.0024534e-08 -1.9017259e-09 -330.45728 0 Loop time of 0.542153 on 1 procs for 634 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 = -330.45642362 -330.457278793 -330.457278793 Force two-norm initial, final = 0.378601 2.25411e-11 Force max component initial, final = 0.293404 1.68885e-11 Final line search alpha, max atom move = 1 1.68885e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44017 | 0.44017 | 0.44017 | 0.0 | 81.19 Neigh | 0.034531 | 0.034531 | 0.034531 | 0.0 | 6.37 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 3.11 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.12 Other | | 0.0498 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 246822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246822 -330.45903 -330.45903 59.283973 -128.31662 174.2625 131.90604 -330.45903 0 246900 -330.45931 -330.45931 0.023872568 -1.7622647 1.3051881 0.52869436 -330.45931 0 247000 -330.45931 -330.45931 -0.33464851 0.088515054 0.44336424 -1.5358248 -330.45931 0 247100 -330.45931 -330.45931 -0.40106101 -0.15864667 -0.36801923 -0.67651713 -330.45931 0 247200 -330.45931 -330.45931 -0.023558769 -0.023892349 -0.083030353 0.036246397 -330.45931 0 247300 -330.45931 -330.45931 0.01452315 0.017221967 0.012466521 0.013880964 -330.45931 0 247390 -330.45931 -330.45931 6.6488621e-05 6.4073421e-05 0.00012992564 5.4667983e-06 -330.45931 0 Loop time of 0.558548 on 1 procs for 568 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 = -330.45903319 -330.459309571 -330.459309571 Force two-norm initial, final = 0.319472 2.26574e-07 Force max component initial, final = 0.215806 1.60875e-07 Final line search alpha, max atom move = 1 1.60875e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46329 | 0.46329 | 0.46329 | 0.0 | 82.94 Neigh | 0.016006 | 0.016006 | 0.016006 | 0.0 | 2.87 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 2.70 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.06342 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247390 -330.43765 -330.43765 165.68352 -144.70639 220.36268 421.39426 -330.43765 0 247400 -330.439 -330.439 -0.44584337 137.33059 -83.655703 -55.012415 -330.439 0 247500 -330.4392 -330.4392 -7.2755061 -10.104341 -0.47760397 -11.244573 -330.4392 0 247600 -330.4392 -330.4392 0.15854345 0.043140447 0.095010893 0.337479 -330.4392 0 247700 -330.4392 -330.4392 0.0013958053 0.055533684 0.086018039 -0.13736431 -330.4392 0 247760 -330.4392 -330.4392 0.00023035533 0.00018734877 0.00033676343 0.0001669538 -330.4392 0 Loop time of 0.370902 on 1 procs for 370 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 = -330.437650757 -330.439205 -330.439205 Force two-norm initial, final = 0.635249 2.2675e-06 Force max component initial, final = 0.521878 5.28235e-07 Final line search alpha, max atom move = 1 5.28235e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29481 | 0.29481 | 0.29481 | 0.0 | 79.48 Neigh | 0.032657 | 0.032657 | 0.032657 | 0.0 | 8.80 Comm | 0.01144 | 0.01144 | 0.01144 | 0.0 | 3.08 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.11 Other | | 0.03151 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247760 -330.39804 -330.39804 181.46843 44.069569 2.5392227 497.7965 -330.39804 0 247800 -330.40001 -330.40001 36.635466 15.151089 44.921618 49.833692 -330.40001 0 247900 -330.40007 -330.40007 3.1785884 3.7966758 3.0509331 2.6881563 -330.40007 0 248000 -330.40007 -330.40007 0.09818251 0.12151742 0.069656195 0.10337392 -330.40007 0 248100 -330.40007 -330.40007 -0.00018515749 0.00070355811 -0.0013534818 9.445121e-05 -330.40007 0 248200 -330.40007 -330.40007 -1.2376931e-07 -1.5728008e-05 1.950154e-06 1.3406546e-05 -330.40007 0 248219 -330.40007 -330.40007 2.0680409e-08 -2.500032e-08 -2.1953466e-08 1.0899501e-07 -330.40007 0 Loop time of 0.399562 on 1 procs for 459 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 = -330.398037495 -330.4000713 -330.4000713 Force two-norm initial, final = 0.646523 5.18259e-10 Force max component initial, final = 0.61657 1.34982e-10 Final line search alpha, max atom move = 1 1.34982e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3251 | 0.3251 | 0.3251 | 0.0 | 81.36 Neigh | 0.024075 | 0.024075 | 0.024075 | 0.0 | 6.03 Comm | 0.012455 | 0.012455 | 0.012455 | 0.0 | 3.12 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.11 Other | | 0.03739 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 248219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248219 -330.3547 -330.3547 237.2603 -150.27092 211.88581 650.16603 -330.3547 0 248300 -330.35793 -330.35793 -3.9612013 -5.0780425 -4.5249542 -2.2806071 -330.35793 0 248400 -330.35796 -330.35796 -0.036533576 0.21101047 0.10634241 -0.42695361 -330.35796 0 248500 -330.35796 -330.35796 0.32138997 0.39453621 0.39057261 0.1790611 -330.35796 0 248600 -330.35796 -330.35796 -0.023192322 -0.066940737 -0.056754773 0.054118544 -330.35796 0 248700 -330.35796 -330.35796 0.003299048 -0.013146035 -0.0071089059 0.030152084 -330.35796 0 248800 -330.35796 -330.35796 -2.6358876e-05 -0.00053367984 -0.00069773641 0.0011523396 -330.35796 0 248900 -330.35796 -330.35796 -8.0213006e-07 -2.4762245e-06 -1.3340443e-06 1.4038786e-06 -330.35796 0 249000 -330.35796 -330.35796 -3.1873616e-08 -1.0439516e-07 3.8361568e-08 -2.9587256e-08 -330.35796 0 249020 -330.35796 -330.35796 2.754697e-09 1.3652036e-08 1.6470843e-08 -2.1858787e-08 -330.35796 0 Loop time of 0.976801 on 1 procs for 801 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 = -330.354702092 -330.357958472 -330.357958472 Force two-norm initial, final = 0.899581 3.81618e-11 Force max component initial, final = 0.805392 2.70731e-11 Final line search alpha, max atom move = 1 2.70731e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82805 | 0.82805 | 0.82805 | 0.0 | 84.77 Neigh | 0.031354 | 0.031354 | 0.031354 | 0.0 | 3.21 Comm | 0.030964 | 0.030964 | 0.030964 | 0.0 | 3.17 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.08 Other | | 0.08545 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 249020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249020 -330.3053 -330.3053 240.22621 -156.4979 199.72182 677.45471 -330.3053 0 249100 -330.30869 -330.30869 -3.2239159 -7.5057721 -3.5074396 1.3414641 -330.30869 0 249200 -330.30871 -330.30871 2.253101 1.9357892 0.34060626 4.4829076 -330.30871 0 249300 -330.30871 -330.30871 0.40843733 1.5433 -0.64581828 0.32783032 -330.30871 0 249400 -330.30871 -330.30871 0.0036513978 0.052355732 0.05714026 -0.098541798 -330.30871 0 249500 -330.30871 -330.30871 0.33998182 0.25856332 0.33890052 0.42248162 -330.30871 0 249600 -330.30871 -330.30871 0.017599693 0.019542461 0.0095229513 0.023733665 -330.30871 0 249700 -330.30871 -330.30871 0.0040880772 0.0066945473 0.0099008632 -0.0043311788 -330.30871 0 249800 -330.30871 -330.30871 6.8887953e-06 4.7821283e-06 3.8288286e-06 1.2055429e-05 -330.30871 0 249900 -330.30871 -330.30871 -8.7868645e-10 -1.8012184e-08 3.0317673e-09 1.2344357e-08 -330.30871 0 249941 -330.30871 -330.30871 1.5122809e-08 4.6119055e-08 -4.8438033e-09 4.0931762e-09 -330.30871 0 Loop time of 0.804661 on 1 procs for 921 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 = -330.305302394 -330.308714605 -330.308714605 Force two-norm initial, final = 0.92977 5.83774e-11 Force max component initial, final = 0.839327 5.71641e-11 Final line search alpha, max atom move = 1 5.71641e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64301 | 0.64301 | 0.64301 | 0.0 | 79.91 Neigh | 0.057996 | 0.057996 | 0.057996 | 0.0 | 7.21 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.76 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.10 Other | | 0.08047 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 249941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249941 -330.2551 -330.2551 227.72584 -142.09012 178.25158 647.01606 -330.2551 0 250000 -330.25807 -330.25807 -3.305552 -6.5558123 -2.3987323 -0.96211135 -330.25807 0 250100 -330.25813 -330.25813 -0.33913791 0.71521564 -2.1564937 0.42386438 -330.25813 0 250200 -330.25813 -330.25813 -0.18929671 -0.26536666 -0.19623609 -0.1062874 -330.25813 0 250300 -330.25813 -330.25813 0.00094364691 -0.0087681333 0.010961802 0.00063727247 -330.25813 0 250350 -330.25813 -330.25813 0.048607081 0.073714314 0.026662504 0.045444424 -330.25813 0 Loop time of 0.340584 on 1 procs for 409 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 = -330.255096391 -330.25813032 -330.25813032 Force two-norm initial, final = 0.881785 0.000113425 Force max component initial, final = 0.801743 9.13778e-05 Final line search alpha, max atom move = 1 9.13778e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27265 | 0.27265 | 0.27265 | 0.0 | 80.05 Neigh | 0.026449 | 0.026449 | 0.026449 | 0.0 | 7.77 Comm | 0.010907 | 0.010907 | 0.010907 | 0.0 | 3.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.10 Other | | 0.03014 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 250350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250350 -330.20847 -330.20847 207.37411 -106.26021 152.13613 576.24641 -330.20847 0 250400 -330.21079 -330.21079 -7.9008387 4.4016686 -22.501465 -5.6027195 -330.21079 0 250500 -330.21084 -330.21084 -2.0135897 -2.0838003 -2.7866307 -1.1703382 -330.21084 0 250600 -330.21084 -330.21084 -0.14274528 0.62898606 -0.25112651 -0.80609538 -330.21084 0 250700 -330.21084 -330.21084 0.88581448 1.3601649 0.56133388 0.73594468 -330.21084 0 250800 -330.21084 -330.21084 0.028223454 0.029292125 0.048929862 0.0064483733 -330.21084 0 250900 -330.21084 -330.21084 0.0015528594 -0.0090085636 0.0045531808 0.009113961 -330.21084 0 251000 -330.21084 -330.21084 0.00068551391 0.00068651652 0.00016261847 0.0012074067 -330.21084 0 251100 -330.21084 -330.21084 -2.7089872e-08 1.6951211e-07 -3.6157431e-07 1.1079259e-07 -330.21084 0 251129 -330.21084 -330.21084 1.0161265e-08 7.7911944e-09 9.7434267e-09 1.2949174e-08 -330.21084 0 Loop time of 0.679441 on 1 procs for 779 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 = -330.208474501 -330.210842958 -330.210842958 Force two-norm initial, final = 0.778442 4.644e-11 Force max component initial, final = 0.714159 1.60465e-11 Final line search alpha, max atom move = 1 1.60465e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56551 | 0.56551 | 0.56551 | 0.0 | 83.23 Neigh | 0.022283 | 0.022283 | 0.022283 | 0.0 | 3.28 Comm | 0.018573 | 0.018573 | 0.018573 | 0.0 | 2.73 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.11 Other | | 0.0722 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 251129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251129 -330.16879 -330.16879 179.79864 -59.369429 122.28889 476.47646 -330.16879 0 251200 -330.17037 -330.17037 -2.1464989 -7.4003319 -6.1165128 7.0773481 -330.17037 0 251300 -330.1704 -330.1704 -0.8818955 -0.95322358 -1.4855789 -0.20688398 -330.1704 0 251400 -330.1704 -330.1704 -0.71522385 -0.15413865 -0.98597536 -1.0055575 -330.1704 0 251500 -330.1704 -330.1704 0.46182155 0.12591382 0.51382385 0.74572697 -330.1704 0 251600 -330.1704 -330.1704 -0.028424412 -0.028352405 -0.035478774 -0.021442058 -330.1704 0 251700 -330.1704 -330.1704 -0.020783321 -0.032257825 -0.059486932 0.029394792 -330.1704 0 251800 -330.1704 -330.1704 -0.0037129624 0.0035016931 0.009405774 -0.024046354 -330.1704 0 251877 -330.1704 -330.1704 3.5722207e-06 -0.00082407314 0.00067724125 0.00015754856 -330.1704 0 Loop time of 0.794406 on 1 procs for 748 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 = -330.168792466 -330.170402767 -330.170402767 Force two-norm initial, final = 0.637509 1.36972e-06 Force max component initial, final = 0.590598 1.02169e-06 Final line search alpha, max atom move = 1 1.02169e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68993 | 0.68993 | 0.68993 | 0.0 | 86.85 Neigh | 0.025816 | 0.025816 | 0.025816 | 0.0 | 3.25 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 2.40 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.09 Other | | 0.05877 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 251877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251877 -330.13833 -330.13833 141.89244 -18.137661 88.34213 355.47286 -330.13833 0 251900 -330.13918 -330.13918 13.72163 23.583021 -6.4519152 24.033784 -330.13918 0 252000 -330.13923 -330.13923 1.5775542 2.6993934 -1.0978575 3.1311269 -330.13923 0 252100 -330.13923 -330.13923 2.5092925 2.4068651 2.3649259 2.7560867 -330.13923 0 252200 -330.13923 -330.13923 0.0031756229 0.0016976805 0.01601449 -0.0081853018 -330.13923 0 252300 -330.13923 -330.13923 9.9730996e-05 0.00024249774 0.0016742374 -0.0016175421 -330.13923 0 252400 -330.13923 -330.13923 6.796743e-07 3.6126406e-06 -1.7095502e-06 1.3593251e-07 -330.13923 0 252418 -330.13923 -330.13923 6.6301493e-09 -4.1880421e-07 2.2803955e-08 4.158907e-07 -330.13923 0 Loop time of 0.466875 on 1 procs for 541 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.13832655 -330.13922773 -330.13922773 Force two-norm initial, final = 0.472146 8.96524e-10 Force max component initial, final = 0.440671 5.1926e-10 Final line search alpha, max atom move = 1 5.1926e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38235 | 0.38235 | 0.38235 | 0.0 | 81.90 Neigh | 0.02428 | 0.02428 | 0.02428 | 0.0 | 5.20 Comm | 0.014572 | 0.014572 | 0.014572 | 0.0 | 3.12 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.12 Other | | 0.04501 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 252418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252418 -330.11844 -330.11844 92.636043 5.9485407 51.956761 220.00283 -330.11844 0 252500 -330.11879 -330.11879 12.564353 34.372163 4.5748278 -1.2539332 -330.11879 0 252600 -330.11879 -330.11879 1.4896097 -0.0980402 1.3761748 3.1906944 -330.11879 0 252700 -330.11879 -330.11879 0.80590664 0.34532126 1.7599785 0.31242015 -330.11879 0 252800 -330.11879 -330.11879 0.51961683 0.57640198 0.46267306 0.51977544 -330.11879 0 252900 -330.11879 -330.11879 0.004439939 -0.0075590502 0.00360677 0.017272097 -330.11879 0 252940 -330.11879 -330.11879 0.014803688 0.012919202 0.017328695 0.014163166 -330.11879 0 Loop time of 0.434526 on 1 procs for 522 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.118438139 -330.118792021 -330.118792021 Force two-norm initial, final = 0.291366 3.37686e-05 Force max component initial, final = 0.272762 2.14861e-05 Final line search alpha, max atom move = 1 2.14861e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36391 | 0.36391 | 0.36391 | 0.0 | 83.75 Neigh | 0.016338 | 0.016338 | 0.016338 | 0.0 | 3.76 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 3.05 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.04045 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 252940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252940 -330.10985 -330.10985 31.65638 4.5873975 15.303294 75.078448 -330.10985 0 253000 -330.1099 -330.1099 -0.90898822 -0.42017309 -0.87849561 -1.428296 -330.1099 0 253100 -330.10991 -330.10991 -0.015401208 -0.020359674 -0.018342345 -0.0075016052 -330.10991 0 253200 -330.10991 -330.10991 -0.015038694 -0.01417091 -0.0157838 -0.015161372 -330.10991 0 253300 -330.10991 -330.10991 -0.0019805033 0.0074002343 -0.053961144 0.0406194 -330.10991 0 253308 -330.10991 -330.10991 0.00012855584 0.0032250269 -0.00046571733 -0.002373642 -330.10991 0 Loop time of 0.517813 on 1 procs for 368 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 = -330.109854358 -330.109905621 -330.109905621 Force two-norm initial, final = 0.0997765 1.76683e-05 Force max component initial, final = 0.0930902 3.99882e-06 Final line search alpha, max atom move = 1 3.99882e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45657 | 0.45657 | 0.45657 | 0.0 | 88.17 Neigh | 0.0053124 | 0.0053124 | 0.0053124 | 0.0 | 1.03 Comm | 0.009213 | 0.009213 | 0.009213 | 0.0 | 1.78 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.08 Other | | 0.04624 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253308 -330.11279 -330.11279 -35.20356 -12.535252 -20.852585 -72.222843 -330.11279 0 253400 -330.11284 -330.11284 -0.67145445 -0.62759921 -0.13666766 -1.2500965 -330.11284 0 253500 -330.11284 -330.11284 -0.40816185 -0.091601647 -0.92637026 -0.20651366 -330.11284 0 253600 -330.11284 -330.11284 -0.13504652 -0.06388585 -0.31490941 -0.026344312 -330.11284 0 253700 -330.11284 -330.11284 -0.0036567574 -0.0054707245 -0.0056275986 0.00012805097 -330.11284 0 253800 -330.11284 -330.11284 -2.2575896e-05 -5.5546676e-05 4.8503799e-06 -1.7031393e-05 -330.11284 0 253900 -330.11284 -330.11284 -6.9149613e-09 5.4478625e-08 3.8846788e-08 -1.140703e-07 -330.11284 0 254000 -330.11284 -330.11284 -5.5526994e-10 -2.0901293e-09 5.8335047e-10 -1.5903097e-10 -330.11284 0 254006 -330.11284 -330.11284 2.8194592e-09 -2.9405032e-09 1.8913868e-09 9.5074939e-09 -330.11284 0 Loop time of 0.707817 on 1 procs for 698 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 = -330.112785522 -330.112837371 -330.112837371 Force two-norm initial, final = 0.0992194 1.27249e-11 Force max component initial, final = 0.0895518 1.17886e-11 Final line search alpha, max atom move = 1 1.17886e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60874 | 0.60874 | 0.60874 | 0.0 | 86.00 Neigh | 0.020214 | 0.020214 | 0.020214 | 0.0 | 2.86 Comm | 0.015462 | 0.015462 | 0.015462 | 0.0 | 2.18 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.10 Other | | 0.06257 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 254006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254006 -330.12705 -330.12705 -94.255179 -15.167863 -55.886633 -211.71104 -330.12705 0 254100 -330.1274 -330.1274 -0.70869337 -0.64519144 -0.36574499 -1.1151437 -330.1274 0 254200 -330.1274 -330.1274 -0.55162855 0.4951433 -1.6952722 -0.45475679 -330.1274 0 254300 -330.1274 -330.1274 -0.23943839 -0.89261775 -0.019280951 0.19358353 -330.1274 0 254400 -330.12741 -330.12741 0.9243704 0.19202269 1.6021733 0.97891519 -330.12741 0 254500 -330.12741 -330.12741 -0.0012762343 -0.0020000986 -0.0010628121 -0.00076579219 -330.12741 0 254600 -330.12741 -330.12741 -8.2187328e-06 -7.7709662e-05 -7.8987021e-05 0.00013204048 -330.12741 0 254644 -330.12741 -330.12741 6.6122163e-07 4.3564067e-05 -5.0552734e-05 8.9723317e-06 -330.12741 0 Loop time of 0.899433 on 1 procs for 638 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 = -330.127053928 -330.127405222 -330.127405222 Force two-norm initial, final = 0.282955 8.43518e-08 Force max component initial, final = 0.262501 6.26751e-08 Final line search alpha, max atom move = 1 6.26751e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74447 | 0.74447 | 0.74447 | 0.0 | 82.77 Neigh | 0.013388 | 0.013388 | 0.013388 | 0.0 | 1.49 Comm | 0.038681 | 0.038681 | 0.038681 | 0.0 | 4.30 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.1022 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 254644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254644 -330.15206 -330.15206 -141.04395 5.537542 -89.337572 -339.33182 -330.15206 0 254700 -330.15294 -330.15294 -2.0556717 -19.447238 5.9781132 7.30211 -330.15294 0 254800 -330.15295 -330.15295 0.70676277 1.3757686 1.8528069 -1.1082871 -330.15295 0 254900 -330.15295 -330.15295 -0.5433947 -0.60055738 -0.031829501 -0.99779723 -330.15295 0 255000 -330.15295 -330.15295 0.58277037 0.59626624 1.674867 -0.52282214 -330.15295 0 255100 -330.15295 -330.15295 -0.54490642 -0.74235 -0.83067202 -0.061697247 -330.15295 0 255200 -330.15295 -330.15295 0.010714959 0.021781584 0.037369518 -0.027006224 -330.15295 0 255300 -330.15295 -330.15295 -0.00065967108 0.0047232783 -0.0015979082 -0.0051043833 -330.15295 0 255350 -330.15295 -330.15295 0.0056885227 0.0049337567 0.0043570586 0.0077747528 -330.15295 0 Loop time of 0.815116 on 1 procs for 706 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 = -330.152063807 -330.152954062 -330.152954062 Force two-norm initial, final = 0.451795 1.26557e-05 Force max component initial, final = 0.420704 9.63944e-06 Final line search alpha, max atom move = 1 9.63944e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65425 | 0.65425 | 0.65425 | 0.0 | 80.26 Neigh | 0.065525 | 0.065525 | 0.065525 | 0.0 | 8.04 Comm | 0.032553 | 0.032553 | 0.032553 | 0.0 | 3.99 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.08 Other | | 0.062 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 255350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255350 -330.18669 -330.18669 -177.29238 41.262517 -119.5501 -453.58957 -330.18669 0 255400 -330.18823 -330.18823 24.54926 49.585424 29.585681 -5.5233257 -330.18823 0 255500 -330.18828 -330.18828 -3.1244535 -2.8706807 -1.1073386 -5.3953413 -330.18828 0 255600 -330.18829 -330.18829 -0.1517692 -0.12367719 -0.17391817 -0.15771224 -330.18829 0 255700 -330.18829 -330.18829 0.046926692 0.012714359 0.046560788 0.081504929 -330.18829 0 255800 -330.18829 -330.18829 -0.002103894 -0.012446184 -0.023500486 0.029634988 -330.18829 0 255863 -330.18829 -330.18829 0.00010680374 2.0406113e-05 0.00015794099 0.00014206412 -330.18829 0 Loop time of 0.444138 on 1 procs for 513 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 = -330.186688971 -330.188285795 -330.188285795 Force two-norm initial, final = 0.605405 4.72196e-07 Force max component initial, final = 0.562295 1.95768e-07 Final line search alpha, max atom move = 1 1.95768e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35124 | 0.35124 | 0.35124 | 0.0 | 79.08 Neigh | 0.038997 | 0.038997 | 0.038997 | 0.0 | 8.78 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 3.24 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.11 Other | | 0.03891 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 255863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255863 -330.22903 -330.22903 -204.52048 81.968481 -145.43118 -550.09875 -330.22903 0 255900 -330.23129 -330.23129 30.813784 72.080303 18.450685 1.9103637 -330.23129 0 256000 -330.2314 -330.2314 7.9218771 4.6150589 18.861462 0.28911032 -330.2314 0 256100 -330.2314 -330.2314 -0.23710812 -0.20180064 -0.13695642 -0.37256732 -330.2314 0 256200 -330.2314 -330.2314 -0.23303426 -0.32122954 -0.28954667 -0.088326563 -330.2314 0 256300 -330.2314 -330.2314 -0.85968115 -0.8183883 -0.84369793 -0.91695722 -330.2314 0 256400 -330.2314 -330.2314 0.25939178 0.34567377 0.20815978 0.22434178 -330.2314 0 256500 -330.2314 -330.2314 0.0014629591 -0.01089832 -0.0061924933 0.02147969 -330.2314 0 256600 -330.2314 -330.2314 0.001818518 0.0028791679 0.0031808265 -0.00060444028 -330.2314 0 256664 -330.2314 -330.2314 3.5110609e-08 -2.2024705e-06 -4.121992e-06 6.4297943e-06 -330.2314 0 Loop time of 0.764887 on 1 procs for 801 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 = -330.229029675 -330.23140288 -330.23140288 Force two-norm initial, final = 0.738013 1.3204e-08 Force max component initial, final = 0.681833 7.97048e-09 Final line search alpha, max atom move = 1 7.97048e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62571 | 0.62571 | 0.62571 | 0.0 | 81.80 Neigh | 0.057574 | 0.057574 | 0.057574 | 0.0 | 7.53 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 2.71 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.05994 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 256664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256664 -330.2762 -330.2762 -224.55361 114.17019 -167.98375 -619.84728 -330.2762 0 256700 -330.27905 -330.27905 -18.553089 45.082663 -63.400482 -37.34145 -330.27905 0 256800 -330.27927 -330.27927 -0.66833017 0.80230238 -1.1447974 -1.6624955 -330.27927 0 256900 -330.27927 -330.27927 1.0157835 0.78361735 1.020836 1.2428971 -330.27927 0 257000 -330.27927 -330.27927 -0.0012830213 0.0123025 -0.007408965 -0.0087425987 -330.27927 0 257100 -330.27927 -330.27927 1.5798691e-05 0.00022640498 -0.00012878532 -5.0223591e-05 -330.27927 0 257158 -330.27927 -330.27927 2.5883739e-05 1.3686606e-07 -6.6520999e-05 0.00014403535 -330.27927 0 Loop time of 0.617884 on 1 procs for 494 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 = -330.276197961 -330.279270798 -330.279270798 Force two-norm initial, final = 0.836389 1.98542e-07 Force max component initial, final = 0.768155 1.78526e-07 Final line search alpha, max atom move = 1 1.78526e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.489 | 0.489 | 0.489 | 0.0 | 79.14 Neigh | 0.039247 | 0.039247 | 0.039247 | 0.0 | 6.35 Comm | 0.034658 | 0.034658 | 0.034658 | 0.0 | 5.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.05436 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 257158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257158 -330.32419 -330.32419 -234.00744 131.10152 -186.9473 -646.17653 -330.32419 0 257200 -330.32749 -330.32749 -10.517119 -8.142437 -11.963404 -11.445515 -330.32749 0 257300 -330.32765 -330.32765 2.4721502 2.5706445 3.425785 1.420021 -330.32765 0 257400 -330.32765 -330.32765 -0.18286834 -0.35858118 -0.29487209 0.10484824 -330.32765 0 257500 -330.32765 -330.32765 0.069578886 -0.19488068 0.24605049 0.15756684 -330.32765 0 257600 -330.32765 -330.32765 0.02320254 -0.018010647 -0.0083435565 0.095961825 -330.32765 0 257700 -330.32765 -330.32765 0.011266366 -0.012064127 0.06081172 -0.014948494 -330.32765 0 257800 -330.32765 -330.32765 0.032069838 0.033553033 0.043623199 0.019033283 -330.32765 0 257900 -330.32765 -330.32765 6.3300771e-06 -0.00046337617 0.00070535355 -0.00022298715 -330.32765 0 258000 -330.32765 -330.32765 -5.5816399e-08 1.5831607e-06 -1.5212675e-06 -2.2934244e-07 -330.32765 0 258019 -330.32765 -330.32765 -2.5106197e-08 -3.4690651e-09 -6.2006517e-09 -6.5648875e-08 -330.32765 0 Loop time of 0.68848 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324189434 -330.327650485 -330.327650485 Force two-norm initial, final = 0.878222 1.96322e-10 Force max component initial, final = 0.800637 8.13563e-11 Final line search alpha, max atom move = 1 8.13563e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56631 | 0.56631 | 0.56631 | 0.0 | 82.26 Neigh | 0.038493 | 0.038493 | 0.038493 | 0.0 | 5.59 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 3.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.11 Other | | 0.0614 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 99 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 : 258019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258019 -330.36748 -330.36748 -223.53749 135.74496 -198.61246 -607.74495 -330.36748 0 258100 -330.37068 -330.37068 -6.5329297 2.0649545 -7.3716153 -14.292128 -330.37068 0 258200 -330.37073 -330.37073 1.8635794 0.86238611 1.7837071 2.9446451 -330.37073 0 258300 -330.37073 -330.37073 1.0897832 0.72301452 0.76408444 1.7822505 -330.37073 0 258400 -330.37073 -330.37073 -0.16822924 -0.09782951 -0.35346364 -0.053394579 -330.37073 0 258498 -330.37073 -330.37073 0.0042239585 0.0044713662 0.0043353156 0.0038651937 -330.37073 0 Loop time of 0.45044 on 1 procs for 479 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 = -330.367478321 -330.370731183 -330.370731183 Force two-norm initial, final = 0.83736 1.03452e-05 Force max component initial, final = 0.752875 5.53635e-06 Final line search alpha, max atom move = 1 5.53635e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35637 | 0.35637 | 0.35637 | 0.0 | 79.12 Neigh | 0.023493 | 0.023493 | 0.023493 | 0.0 | 5.22 Comm | 0.012415 | 0.012415 | 0.012415 | 0.0 | 2.76 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.11 Other | | 0.0576 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258498 -330.3988 -330.3988 -181.6214 133.06801 -196.41532 -481.51688 -330.3988 0 258500 -330.39899 -330.39899 -42.290479 -69.941293 -72.887466 15.957322 -330.39899 0 258600 -330.40105 -330.40105 -1.190747 13.539501 -10.548582 -6.5631597 -330.40105 0 258700 -330.40107 -330.40107 -0.81045323 -2.8377737 -1.2889428 1.6953569 -330.40107 0 258800 -330.40107 -330.40107 -1.6409822 -1.282039 -0.75133268 -2.889575 -330.40107 0 258900 -330.40107 -330.40107 -0.34943317 -0.67358165 -0.10276954 -0.2719483 -330.40107 0 259000 -330.40107 -330.40107 -0.20098194 -0.20127989 -0.1930818 -0.20858413 -330.40107 0 259100 -330.40107 -330.40107 0.016332426 0.012547303 0.027591096 0.0088588774 -330.40107 0 259200 -330.40107 -330.40107 -0.0024461077 -0.0050679028 1.9714816e-05 -0.0022901353 -330.40107 0 259300 -330.40107 -330.40107 -1.0608463e-08 6.0185288e-07 -5.0487165e-07 -1.2880662e-07 -330.40107 0 259400 -330.40107 -330.40107 -6.5043886e-09 6.1920929e-09 -1.2908299e-08 -1.279696e-08 -330.40107 0 259414 -330.40107 -330.40107 2.6378489e-09 -5.2359561e-09 -8.396686e-09 2.1546189e-08 -330.40107 0 Loop time of 0.786283 on 1 procs for 916 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 = -330.398797195 -330.401067819 -330.401067819 Force two-norm initial, final = 0.687173 3.0654e-11 Force max component initial, final = 0.596393 2.66906e-11 Final line search alpha, max atom move = 1 2.66906e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6654 | 0.6654 | 0.6654 | 0.0 | 84.63 Neigh | 0.032337 | 0.032337 | 0.032337 | 0.0 | 4.11 Comm | 0.021907 | 0.021907 | 0.021907 | 0.0 | 2.79 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.11 Other | | 0.06562 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 88 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 : 259414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259414 -330.41005 -330.41005 -93.257599 130.30196 -171.28094 -238.79382 -330.41005 0 259500 -330.4108 -330.4108 2.9139223 0.88552952 8.0904748 -0.23423738 -330.4108 0 259600 -330.41081 -330.41081 -1.1596291 -0.63247504 -2.0013175 -0.84509466 -330.41081 0 259700 -330.41081 -330.41081 -0.87305315 -0.90467495 0.093076136 -1.8075606 -330.41081 0 259800 -330.41081 -330.41081 0.26224878 -0.13863342 -0.31214049 1.2375203 -330.41081 0 259900 -330.41081 -330.41081 -0.018472118 0.0049607512 9.1168094e-05 -0.060468273 -330.41081 0 260000 -330.41081 -330.41081 0.064316529 0.042873934 0.05543398 0.094641672 -330.41081 0 260100 -330.41081 -330.41081 -0.00013328481 -0.0038684368 0.0091864903 -0.0057179079 -330.41081 0 260200 -330.41081 -330.41081 9.2613444e-05 9.0463534e-05 9.3102309e-05 9.4274488e-05 -330.41081 0 260287 -330.41081 -330.41081 -7.8206596e-07 -3.9198038e-07 -9.748835e-07 -9.7933399e-07 -330.41081 0 Loop time of 0.862045 on 1 procs for 873 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 = -330.410053581 -330.410812567 -330.410812567 Force two-norm initial, final = 0.409438 1.78103e-09 Force max component initial, final = 0.295717 1.21288e-09 Final line search alpha, max atom move = 1 1.21288e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74163 | 0.74163 | 0.74163 | 0.0 | 86.03 Neigh | 0.023346 | 0.023346 | 0.023346 | 0.0 | 2.71 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 2.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07568 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260287 -330.39441 -330.39441 85.146663 166.23157 -118.59208 207.80051 -330.39441 0 260300 -330.39494 -330.39494 9.886252 -2.9498432 16.917709 15.69089 -330.39494 0 260400 -330.39503 -330.39503 -3.9858257 -8.6248159 -3.4072342 0.074573131 -330.39503 0 260500 -330.39503 -330.39503 -2.784991 -3.6950488 -4.7265685 0.066644165 -330.39503 0 260600 -330.39504 -330.39504 -1.0372447 -1.3885108 -1.9178779 0.19465474 -330.39504 0 260700 -330.39504 -330.39504 0.11854843 0.16178521 -0.14055413 0.33441422 -330.39504 0 260800 -330.39504 -330.39504 -0.089289379 0.40541791 -0.039894604 -0.63339145 -330.39504 0 260900 -330.39504 -330.39504 -0.079233638 -0.10378448 -0.17063505 0.03671862 -330.39504 0 261000 -330.39504 -330.39504 0.33314646 0.2226149 0.4501775 0.32664696 -330.39504 0 261100 -330.39504 -330.39504 5.8245247e-05 1.6544594e-06 0.00030051351 -0.00012743222 -330.39504 0 261200 -330.39504 -330.39504 1.981809e-06 -1.4557113e-05 1.3102117e-05 7.4004231e-06 -330.39504 0 261300 -330.39504 -330.39504 8.7973508e-07 2.5099945e-06 -1.09632e-07 2.388427e-07 -330.39504 0 261400 -330.39504 -330.39504 1.5166444e-07 -5.3622398e-09 3.5280845e-07 1.0754712e-07 -330.39504 0 261500 -330.39504 -330.39504 1.911041e-09 3.9853438e-09 2.4835051e-09 -7.3572595e-10 -330.39504 0 261508 -330.39504 -330.39504 1.4975036e-09 6.9452425e-09 8.1559555e-10 -3.2683273e-09 -330.39504 0 Loop time of 1.45367 on 1 procs for 1221 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 = -330.394412675 -330.395037386 -330.395037386 Force two-norm initial, final = 0.372362 9.97626e-12 Force max component initial, final = 0.257313 8.59945e-12 Final line search alpha, max atom move = 1 8.59945e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 85.53 Neigh | 0.01966 | 0.01966 | 0.01966 | 0.0 | 1.35 Comm | 0.046081 | 0.046081 | 0.046081 | 0.0 | 3.17 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.08 Other | | 0.1431 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261508 -330.34844 -330.34844 313.48778 224.05901 -60.43106 776.83537 -330.34844 0 261600 -330.35302 -330.35302 -6.5135627 -2.8200105 2.2599904 -18.980668 -330.35302 0 261700 -330.35303 -330.35303 -0.51238547 1.4407023 -2.8293372 -0.14852148 -330.35303 0 261800 -330.35303 -330.35303 -0.32515126 -0.41873703 -0.30408196 -0.25263478 -330.35303 0 261900 -330.35303 -330.35303 0.3485165 0.3306431 0.36167443 0.35323196 -330.35303 0 262000 -330.35303 -330.35303 0.21014653 0.48504173 -0.052821091 0.19821896 -330.35303 0 262100 -330.35303 -330.35303 0.057967197 0.12274757 -0.028369107 0.07952313 -330.35303 0 262200 -330.35303 -330.35303 0.086375938 0.11565313 0.050725829 0.092748849 -330.35303 0 262300 -330.35303 -330.35303 -1.009881e-06 -0.00035171039 -0.00070202817 0.0010507089 -330.35303 0 262400 -330.35303 -330.35303 -2.3429449e-06 -1.9246059e-06 -2.3811856e-06 -2.7230432e-06 -330.35303 0 262463 -330.35303 -330.35303 1.0383659e-08 -2.2056017e-07 -5.885253e-07 8.4023644e-07 -330.35303 0 Loop time of 0.875262 on 1 procs for 955 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 = -330.34844255 -330.353029456 -330.353029456 Force two-norm initial, final = 1.04096 1.30872e-09 Force max component initial, final = 0.961999 1.04033e-09 Final line search alpha, max atom move = 1 1.04033e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71216 | 0.71216 | 0.71216 | 0.0 | 81.37 Neigh | 0.023191 | 0.023191 | 0.023191 | 0.0 | 2.65 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 2.54 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.1167 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 262463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262463 -330.28072 -330.28072 426.28019 192.97821 -13.407209 1099.2696 -330.28072 0 262500 -330.28883 -330.28883 -89.286837 -10.852469 -91.514704 -165.49334 -330.28883 0 262600 -330.28913 -330.28913 1.1158122 1.126037 1.0387952 1.1826043 -330.28913 0 262700 -330.28914 -330.28914 0.7603006 -0.19491643 -0.19268835 2.6685066 -330.28914 0 262800 -330.28914 -330.28914 0.17198579 0.17102171 0.07777599 0.26715968 -330.28914 0 262900 -330.28914 -330.28914 0.030032444 -0.015091279 -0.023745276 0.12893389 -330.28914 0 263000 -330.28914 -330.28914 0.0096978166 0.026897781 -0.016485785 0.018681453 -330.28914 0 263100 -330.28914 -330.28914 0.010572849 0.013935333 0.0024612382 0.015321977 -330.28914 0 263200 -330.28914 -330.28914 -0.0028172984 -0.0029044431 -0.0038377347 -0.0017097175 -330.28914 0 263300 -330.28914 -330.28914 -0.0018446451 -0.0023951398 -0.0028364079 -0.0003023876 -330.28914 0 263400 -330.28914 -330.28914 -2.0473957e-05 -8.2655239e-06 1.8866038e-05 -7.2022386e-05 -330.28914 0 263500 -330.28914 -330.28914 -6.0956449e-06 -1.2963588e-05 2.9704773e-05 -3.502812e-05 -330.28914 0 263600 -330.28914 -330.28914 -6.4590064e-09 1.2622436e-08 -3.77432e-08 5.7437442e-09 -330.28914 0 263700 -330.28914 -330.28914 8.4290713e-09 5.3450252e-09 9.7211918e-09 1.0220997e-08 -330.28914 0 263708 -330.28914 -330.28914 4.6413053e-09 3.3440745e-09 5.717543e-09 4.8622984e-09 -330.28914 0 Loop time of 0.934386 on 1 procs for 1245 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.28071795 -330.289138944 -330.289138944 Force two-norm initial, final = 1.43571 1.06451e-11 Force max component initial, final = 1.3616 7.08485e-12 Final line search alpha, max atom move = 1 7.08485e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79205 | 0.79205 | 0.79205 | 0.0 | 84.77 Neigh | 0.027672 | 0.027672 | 0.027672 | 0.0 | 2.96 Comm | 0.027625 | 0.027625 | 0.027625 | 0.0 | 2.96 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.12 Other | | 0.08571 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 263708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263708 -330.20062 -330.20062 464.95248 123.1198 19.391183 1252.3464 -330.20062 0 263800 -330.21103 -330.21103 -9.079993 1.135675 -27.244027 -1.1316274 -330.21103 0 263900 -330.21107 -330.21107 -3.4179161 2.2683235 -10.140071 -2.3820011 -330.21107 0 264000 -330.21107 -330.21107 -0.6614002 -0.96123406 -1.068287 0.04532045 -330.21107 0 264100 -330.21107 -330.21107 0.0033377574 -0.0057534516 -0.21104796 0.22681469 -330.21107 0 264200 -330.21107 -330.21107 -0.017407895 -0.015120764 -0.020393275 -0.016709647 -330.21107 0 264300 -330.21107 -330.21107 -6.1939976e-05 -0.00015642213 -0.00011752077 8.812298e-05 -330.21107 0 264400 -330.21107 -330.21107 2.1856252e-06 -2.3106734e-05 1.3462334e-05 1.6201276e-05 -330.21107 0 264500 -330.21107 -330.21107 -2.7127463e-08 -2.4567051e-08 -3.5345852e-08 -2.1469486e-08 -330.21107 0 264504 -330.21107 -330.21107 1.8145471e-08 -6.6839068e-09 2.40941e-08 3.7026218e-08 -330.21107 0 Loop time of 1.05899 on 1 procs for 796 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 = -330.200615613 -330.211073568 -330.211073568 Force two-norm initial, final = 1.62009 7.04651e-11 Force max component initial, final = 1.55167 4.58649e-11 Final line search alpha, max atom move = 1 4.58649e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85112 | 0.85112 | 0.85112 | 0.0 | 80.37 Neigh | 0.079593 | 0.079593 | 0.079593 | 0.0 | 7.52 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 2.03 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.08 Other | | 0.1057 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 104 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 : 264504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264504 -330.11527 -330.11527 463.476 49.854251 37.107563 1303.4662 -330.11527 0 264600 -330.12617 -330.12617 13.246356 -4.5695336 48.094771 -3.7861702 -330.12617 0 264700 -330.12622 -330.12622 -1.5360732 -0.73305101 -1.7401275 -2.1350409 -330.12622 0 264800 -330.12622 -330.12622 -1.2473715 -2.0063787 -0.89657137 -0.83916432 -330.12622 0 264900 -330.12622 -330.12622 0.50654527 0.76897257 0.54587542 0.20478781 -330.12622 0 265000 -330.12622 -330.12622 -0.0050619039 0.03603204 0.080481609 -0.13169936 -330.12622 0 265100 -330.12622 -330.12622 -0.11737175 0.13417261 -0.24045108 -0.24583677 -330.12622 0 265200 -330.12622 -330.12622 0.0092514706 0.033357864 0.010184628 -0.01578808 -330.12622 0 265300 -330.12622 -330.12622 1.0276144e-07 -2.1408928e-06 -2.5459103e-06 4.9950874e-06 -330.12622 0 265400 -330.12622 -330.12622 3.9996844e-07 3.8969967e-07 3.3926532e-07 4.7094035e-07 -330.12622 0 265462 -330.12622 -330.12622 4.503105e-09 8.6712047e-09 -1.7042486e-09 6.5423589e-09 -330.12622 0 Loop time of 1.2626 on 1 procs for 958 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.115268779 -330.126218339 -330.126218339 Force two-norm initial, final = 1.67969 1.9064e-11 Force max component initial, final = 1.61554 1.07535e-11 Final line search alpha, max atom move = 1 1.07535e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 83.05 Neigh | 0.055728 | 0.055728 | 0.055728 | 0.0 | 4.41 Comm | 0.027521 | 0.027521 | 0.027521 | 0.0 | 2.18 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.08 Other | | 0.1295 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 132 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 : 265462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265462 -330.03029 -330.03029 444.22585 -3.6665898 46.661734 1289.6824 -330.03029 0 265500 -330.04038 -330.04038 -91.363843 -18.752826 -172.52615 -82.812554 -330.04038 0 265600 -330.04067 -330.04067 8.672282 3.3407804 10.698865 11.977201 -330.04067 0 265700 -330.04068 -330.04068 -0.27114599 -0.35236245 -0.27670266 -0.18437286 -330.04068 0 265800 -330.04068 -330.04068 -0.16102668 0.13696816 -0.44168977 -0.17835842 -330.04068 0 265900 -330.04068 -330.04068 0.078800675 0.045891046 0.149447 0.04106398 -330.04068 0 265922 -330.04068 -330.04068 -0.028209225 -0.080644632 0.036468046 -0.04045109 -330.04068 0 Loop time of 0.620318 on 1 procs for 460 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 = -330.030291565 -330.040681042 -330.040681042 Force two-norm initial, final = 1.65999 0.000121004 Force max component initial, final = 1.59899 0.000100044 Final line search alpha, max atom move = 1 0.000100044 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4966 | 0.4966 | 0.4966 | 0.0 | 80.06 Neigh | 0.034548 | 0.034548 | 0.034548 | 0.0 | 5.57 Comm | 0.014732 | 0.014732 | 0.014732 | 0.0 | 2.37 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.08 Other | | 0.07381 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 265922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265922 -329.95021 -329.95021 417.76352 -28.567651 52.751643 1229.1066 -329.95021 0 266000 -329.95933 -329.95933 -53.363921 -77.41055 -52.436269 -30.244945 -329.95933 0 266100 -329.95938 -329.95938 -3.0135621 -0.20551495 -9.2841357 0.44896442 -329.95938 0 266200 -329.95938 -329.95938 -0.34031804 -0.12211467 -0.33987808 -0.55896136 -329.95938 0 266300 -329.95938 -329.95938 0.036077238 -0.072426527 -0.032930516 0.21358876 -329.95938 0 266400 -329.95938 -329.95938 0.26596411 0.27364188 0.26913016 0.25512029 -329.95938 0 266500 -329.95938 -329.95938 -0.072472189 -0.058370006 -0.091328119 -0.067718442 -329.95938 0 266600 -329.95938 -329.95938 -0.059087714 -0.075053532 -0.046381249 -0.055828361 -329.95938 0 266700 -329.95938 -329.95938 -0.0024645952 -0.0021954068 -0.0026373987 -0.0025609801 -329.95938 0 266800 -329.95938 -329.95938 5.7220571e-08 -1.5183455e-06 -1.2363118e-06 2.926319e-06 -329.95938 0 266897 -329.95938 -329.95938 -2.0588525e-09 -4.1728605e-09 -2.0371818e-09 3.3484809e-11 -329.95938 0 Loop time of 1.25811 on 1 procs for 975 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 = -329.950210456 -329.959381821 -329.959381821 Force two-norm initial, final = 1.58145 8.68048e-12 Force max component initial, final = 1.5244 5.17824e-12 Final line search alpha, max atom move = 1 5.17824e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 83.78 Neigh | 0.056956 | 0.056956 | 0.056956 | 0.0 | 4.53 Comm | 0.028298 | 0.028298 | 0.028298 | 0.0 | 2.25 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.09 Other | | 0.1175 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 266897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266897 -329.87838 -329.87838 381.35005 -36.692255 53.086057 1127.6564 -329.87838 0 266900 -329.87949 -329.87949 521.64406 427.80384 367.37508 769.75327 -329.87949 0 267000 -329.8859 -329.8859 -0.70259635 -5.610896 8.2292941 -4.7261872 -329.8859 0 267100 -329.88592 -329.88592 -1.2179956 -2.368181 -0.28471834 -1.0010874 -329.88592 0 267200 -329.88592 -329.88592 -0.85819856 -1.1896841 -1.3673232 -0.017588332 -329.88592 0 267300 -329.88592 -329.88592 -0.24839375 -0.44511364 -0.74673541 0.4466678 -329.88592 0 267400 -329.88592 -329.88592 -0.0064821728 -0.072417982 -0.00018165687 0.053153121 -329.88592 0 267500 -329.88592 -329.88592 0.20345478 0.18550935 0.17876067 0.24609432 -329.88592 0 267600 -329.88592 -329.88592 0.081843844 0.092391082 0.12797665 0.025163798 -329.88592 0 267700 -329.88592 -329.88592 -2.9867273e-06 0.0001525727 -4.9526073e-05 -0.0001120068 -329.88592 0 267800 -329.88592 -329.88592 6.6924746e-07 3.008285e-06 -1.0575327e-06 5.6990045e-08 -329.88592 0 267849 -329.88592 -329.88592 2.4446375e-07 8.6314454e-07 4.975337e-08 -1.7950666e-07 -329.88592 0 Loop time of 1.07623 on 1 procs for 952 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.878380775 -329.88591586 -329.88591586 Force two-norm initial, final = 1.45039 1.11642e-09 Force max component initial, final = 1.39903 1.0714e-09 Final line search alpha, max atom move = 1 1.0714e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88485 | 0.88485 | 0.88485 | 0.0 | 82.22 Neigh | 0.034931 | 0.034931 | 0.034931 | 0.0 | 3.25 Comm | 0.039975 | 0.039975 | 0.039975 | 0.0 | 3.71 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.10 Other | | 0.1152 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 267849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267849 -329.81648 -329.81648 328.95781 -47.767085 44.354053 990.28646 -329.81648 0 267900 -329.82203 -329.82203 -29.427117 -17.887722 -68.477796 -1.9158349 -329.82203 0 268000 -329.82219 -329.82219 -0.32128476 -0.97122714 -0.40021946 0.40759231 -329.82219 0 268100 -329.82219 -329.82219 -0.17386701 -0.19025563 -0.24154289 -0.08980252 -329.82219 0 268200 -329.82219 -329.82219 0.069871951 -0.071521526 0.19207802 0.089059361 -329.82219 0 268300 -329.82219 -329.82219 -0.080010072 -0.091477084 0.00059890256 -0.14915203 -329.82219 0 268375 -329.82219 -329.82219 0.0042658606 0.00075484887 -0.0081597192 0.020202452 -329.82219 0 Loop time of 0.585245 on 1 procs for 526 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 = -329.816484103 -329.822188524 -329.822188524 Force two-norm initial, final = 1.27359 2.72931e-05 Force max component initial, final = 1.22899 2.50691e-05 Final line search alpha, max atom move = 1 2.50691e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4355 | 0.4355 | 0.4355 | 0.0 | 74.41 Neigh | 0.07078 | 0.07078 | 0.07078 | 0.0 | 12.09 Comm | 0.016152 | 0.016152 | 0.016152 | 0.0 | 2.76 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.09 Other | | 0.06216 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268375 -329.76468 -329.76468 266.52578 -61.092722 30.523601 830.14647 -329.76468 0 268400 -329.7684 -329.7684 -27.987683 -61.213595 -15.605058 -7.1443951 -329.7684 0 268500 -329.76863 -329.76863 1.4306428 0.56106321 0.4939694 3.2368957 -329.76863 0 268600 -329.76864 -329.76864 -0.16777906 0.11101384 0.4970204 -1.1113714 -329.76864 0 268700 -329.76864 -329.76864 -0.11579998 -0.11227597 -0.18069918 -0.054424804 -329.76864 0 268776 -329.76864 -329.76864 -0.087893942 -0.083707192 -0.13188559 -0.048089043 -329.76864 0 Loop time of 0.544511 on 1 procs for 401 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 = -329.764680155 -329.768641267 -329.768641267 Force two-norm initial, final = 1.06844 0.000233086 Force max component initial, final = 1.03053 0.000163755 Final line search alpha, max atom move = 1 0.000163755 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39093 | 0.39093 | 0.39093 | 0.0 | 71.79 Neigh | 0.05898 | 0.05898 | 0.05898 | 0.0 | 10.83 Comm | 0.041934 | 0.041934 | 0.041934 | 0.0 | 7.70 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.08 Other | | 0.05213 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 103 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 : 268776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268776 -329.72264 -329.72264 206.44221 -61.326916 18.298085 662.35545 -329.72264 0 268800 -329.72496 -329.72496 29.262286 -20.032282 8.1966101 99.622529 -329.72496 0 268900 -329.72515 -329.72515 -3.4791637 -6.4527744 1.3846212 -5.3693378 -329.72515 0 269000 -329.72515 -329.72515 -0.28395751 -0.13975183 -0.73426049 0.022139778 -329.72515 0 269100 -329.72515 -329.72515 -0.50316 -0.83312642 -0.22179138 -0.45456219 -329.72515 0 269200 -329.72515 -329.72515 -0.22457563 -0.25878674 -0.24681382 -0.16812633 -329.72515 0 269300 -329.72515 -329.72515 0.0094406389 0.050819142 0.072359401 -0.094856626 -329.72515 0 269310 -329.72515 -329.72515 0.037140723 0.055628442 0.052712043 0.0030816844 -329.72515 0 Loop time of 0.657687 on 1 procs for 534 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 = -329.722641705 -329.725149844 -329.725149844 Force two-norm initial, final = 0.853351 0.000116954 Force max component initial, final = 0.822427 6.90912e-05 Final line search alpha, max atom move = 1 6.90912e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54402 | 0.54402 | 0.54402 | 0.0 | 82.72 Neigh | 0.031127 | 0.031127 | 0.031127 | 0.0 | 4.73 Comm | 0.031877 | 0.031877 | 0.031877 | 0.0 | 4.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.04993 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 269310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269310 -329.69035 -329.69035 155.86253 -39.326135 10.502048 496.41167 -329.69035 0 269400 -329.69175 -329.69175 3.2460114 7.4615962 6.3309895 -4.0545516 -329.69175 0 269500 -329.69177 -329.69177 0.11639998 0.16558227 0.1126673 0.070950373 -329.69177 0 269600 -329.69177 -329.69177 0.10991567 -0.014952149 0.12043716 0.224262 -329.69177 0 269700 -329.69177 -329.69177 -0.021319409 -0.16784254 -0.17613576 0.28002008 -329.69177 0 269800 -329.69177 -329.69177 0.00091932475 -0.0001276194 0.0050944262 -0.0022088326 -329.69177 0 269900 -329.69177 -329.69177 -5.0145865e-06 -8.1165463e-06 -4.7534669e-05 4.0607456e-05 -329.69177 0 270000 -329.69177 -329.69177 -1.7550044e-09 8.7609966e-08 3.0852204e-08 -1.2372718e-07 -329.69177 0 270100 -329.69177 -329.69177 5.2069442e-08 2.5098963e-08 7.1245179e-08 5.9864185e-08 -329.69177 0 270103 -329.69177 -329.69177 7.5833987e-09 7.0887161e-09 5.1716244e-09 1.0489856e-08 -329.69177 0 Loop time of 0.734833 on 1 procs for 793 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.690347832 -329.691766208 -329.691766208 Force two-norm initial, final = 0.638849 1.86678e-11 Force max component initial, final = 0.616488 1.30264e-11 Final line search alpha, max atom move = 1 1.30264e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60977 | 0.60977 | 0.60977 | 0.0 | 82.98 Neigh | 0.027509 | 0.027509 | 0.027509 | 0.0 | 3.74 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 3.10 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.12 Other | | 0.0737 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 270103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270103 -329.66833 -329.66833 110.94637 -5.3847729 5.5583438 332.66553 -329.66833 0 270200 -329.66898 -329.66898 -6.8816057 -7.5800703 -4.7294561 -8.3352907 -329.66898 0 270300 -329.66898 -329.66898 -0.68886497 -0.4326993 -0.8422593 -0.7916363 -329.66898 0 270400 -329.66898 -329.66898 -0.082460161 0.079597473 -0.22933417 -0.097643787 -329.66898 0 270500 -329.66898 -329.66898 -0.030441275 -0.036702317 -0.016758155 -0.037863354 -329.66898 0 270600 -329.66898 -329.66898 0.0031685413 0.039821561 0.020016283 -0.05033222 -329.66898 0 270700 -329.66898 -329.66898 -0.018023899 -0.010994925 -0.02675889 -0.016317881 -329.66898 0 270800 -329.66898 -329.66898 0.0012102177 -0.0030802875 0.0023864797 0.004324461 -329.66898 0 270872 -329.66898 -329.66898 -0.00017787555 -0.00017988211 -0.00017209651 -0.00018164803 -329.66898 0 Loop time of 0.84368 on 1 procs for 769 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 = -329.66833442 -329.66898423 -329.66898423 Force two-norm initial, final = 0.427101 4.0506e-07 Force max component initial, final = 0.41319 2.25611e-07 Final line search alpha, max atom move = 1 2.25611e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67199 | 0.67199 | 0.67199 | 0.0 | 79.65 Neigh | 0.019077 | 0.019077 | 0.019077 | 0.0 | 2.26 Comm | 0.037424 | 0.037424 | 0.037424 | 0.0 | 4.44 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.10 Other | | 0.1142 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 270872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270872 -329.65733 -329.65733 59.857673 12.205618 2.0423786 165.32502 -329.65733 0 270900 -329.65749 -329.65749 -1.1108413 -1.1069921 -1.3461982 -0.87933367 -329.65749 0 271000 -329.6575 -329.6575 -1.1315888 -1.5310557 -3.1143757 1.250665 -329.6575 0 271100 -329.6575 -329.6575 -0.17616654 -0.087271865 -0.41993646 -0.021291285 -329.6575 0 271200 -329.6575 -329.6575 -0.29817365 -0.29186739 -0.048543336 -0.55411023 -329.6575 0 271300 -329.6575 -329.6575 0.013206112 0.049487446 0.035309657 -0.045178768 -329.6575 0 271400 -329.6575 -329.6575 0.0091637023 0.045753967 0.01818791 -0.03645077 -329.6575 0 271500 -329.6575 -329.6575 0.00049769283 -0.0018178555 0.00088880397 0.00242213 -329.6575 0 271600 -329.6575 -329.6575 -0.0031173575 -0.0030981796 -0.0031548653 -0.0030990277 -329.6575 0 271700 -329.6575 -329.6575 2.2165031e-08 2.581338e-08 4.2500225e-08 -1.8185113e-09 -329.6575 0 271774 -329.6575 -329.6575 -8.5858817e-10 -1.5254153e-10 1.4301781e-10 -2.5662408e-09 -329.6575 0 Loop time of 1.17366 on 1 procs for 902 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 = -329.657325201 -329.657499089 -329.657499089 Force two-norm initial, final = 0.213271 4.60803e-12 Force max component initial, final = 0.205363 3.18772e-12 Final line search alpha, max atom move = 1 3.18772e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 87.54 Neigh | 0.015087 | 0.015087 | 0.015087 | 0.0 | 1.29 Comm | 0.035568 | 0.035568 | 0.035568 | 0.0 | 3.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.09 Other | | 0.09428 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 271774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271774 -329.65772 -329.65772 -2.3764506 0.38185312 -0.78486921 -6.7263358 -329.65772 0 271800 -329.65773 -329.65773 -1.6835728 -7.0698028 1.2081765 0.81090798 -329.65773 0 271900 -329.65773 -329.65773 0.29041437 0.21504059 -0.12221543 0.77841796 -329.65773 0 272000 -329.65773 -329.65773 0.1045207 -0.158594 0.1673649 0.30479121 -329.65773 0 272100 -329.65773 -329.65773 -0.070991618 -0.11552268 0.28210382 -0.37955599 -329.65773 0 272200 -329.65773 -329.65773 0.0020032865 -0.045398764 0.031709048 0.019699576 -329.65773 0 272300 -329.65773 -329.65773 -1.3122217e-05 1.8901937e-05 9.8116471e-06 -6.8080236e-05 -329.65773 0 272341 -329.65773 -329.65773 2.9271255e-05 -6.3100355e-05 9.5939144e-05 5.4974975e-05 -329.65773 0 Loop time of 0.47439 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.657717279 -329.657731133 -329.657731133 Force two-norm initial, final = 0.0176751 1.61864e-07 Force max component initial, final = 0.00835577 1.1918e-07 Final line search alpha, max atom move = 1 1.1918e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41038 | 0.41038 | 0.41038 | 0.0 | 86.51 Neigh | 0.0020766 | 0.0020766 | 0.0020766 | 0.0 | 0.44 Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 2.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.12 Other | | 0.04738 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 272341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272341 -329.66946 -329.66946 -62.276885 -11.069537 -3.1778293 -172.58329 -329.66946 0 272400 -329.66965 -329.66965 0.68514068 0.055987105 -1.3014727 3.3009076 -329.66965 0 272500 -329.66965 -329.66965 2.0025306 1.105626 3.0362243 1.8657414 -329.66965 0 272600 -329.66965 -329.66965 -0.022937663 0.10820179 -0.27670253 0.099687748 -329.66965 0 272663 -329.66965 -329.66965 0.0791435 0.062877172 0.11960149 0.054951841 -329.66965 0 Loop time of 0.273309 on 1 procs for 322 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 = -329.669463064 -329.669654488 -329.669654488 Force two-norm initial, final = 0.222317 0.000188719 Force max component initial, final = 0.214391 0.000148564 Final line search alpha, max atom move = 1 0.000148564 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22698 | 0.22698 | 0.22698 | 0.0 | 83.05 Neigh | 0.013368 | 0.013368 | 0.013368 | 0.0 | 4.89 Comm | 0.008013 | 0.008013 | 0.008013 | 0.0 | 2.93 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.12 Other | | 0.02456 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 272663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272663 -329.69214 -329.69214 -107.54395 6.166267 -5.3609504 -323.43716 -329.69214 0 272700 -329.69278 -329.69278 20.298751 8.8948975 23.280831 28.720524 -329.69278 0 272800 -329.6928 -329.6928 -0.76278507 -0.90309176 -0.37302862 -1.0122348 -329.6928 0 272900 -329.6928 -329.6928 -0.48831439 -0.39977807 -0.49525774 -0.56990735 -329.6928 0 273000 -329.6928 -329.6928 -0.38539489 -0.22337118 -0.5622483 -0.37056518 -329.6928 0 273100 -329.6928 -329.6928 -0.035206796 -0.021555638 0.045857383 -0.12992213 -329.6928 0 273200 -329.6928 -329.6928 0.052146084 0.012947678 0.041312168 0.1021784 -329.6928 0 273300 -329.6928 -329.6928 -0.10017093 -0.093959686 -0.10103158 -0.10552152 -329.6928 0 273309 -329.6928 -329.6928 0.0027663951 0.0090184856 0.017386961 -0.018106262 -329.6928 0 Loop time of 0.605416 on 1 procs for 646 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 = -329.692144381 -329.692800742 -329.692800742 Force two-norm initial, final = 0.415374 3.67466e-05 Force max component initial, final = 0.401765 2.24917e-05 Final line search alpha, max atom move = 1 2.24917e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49791 | 0.49791 | 0.49791 | 0.0 | 82.24 Neigh | 0.016915 | 0.016915 | 0.016915 | 0.0 | 2.79 Comm | 0.035294 | 0.035294 | 0.035294 | 0.0 | 5.83 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.11 Other | | 0.05451 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 273309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273309 -329.7251 -329.7251 -145.20206 37.546215 -8.6334994 -464.51889 -329.7251 0 273400 -329.72647 -329.72647 -7.524881 -3.8025398 -9.6499896 -9.1221135 -329.72647 0 273500 -329.72648 -329.72648 0.71770609 0.48348368 1.0280298 0.64160482 -329.72648 0 273600 -329.72648 -329.72648 0.037178127 -0.0028261283 0.043295942 0.071064566 -329.72648 0 273700 -329.72648 -329.72648 0.011625545 0.01742212 0.0061383152 0.011316199 -329.72648 0 273800 -329.72648 -329.72648 0.00056271449 0.000736839 0.00064086341 0.00031044105 -329.72648 0 273852 -329.72648 -329.72648 0.00020133573 -0.00083074107 0.00093271678 0.00050203148 -329.72648 0 Loop time of 0.521184 on 1 procs for 543 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 = -329.725102327 -329.726477852 -329.726477852 Force two-norm initial, final = 0.59812 1.68354e-06 Force max component initial, final = 0.576956 1.15833e-06 Final line search alpha, max atom move = 1 1.15833e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42549 | 0.42549 | 0.42549 | 0.0 | 81.64 Neigh | 0.032915 | 0.032915 | 0.032915 | 0.0 | 6.32 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 2.85 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.11 Other | | 0.04725 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 273852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273852 -329.76793 -329.76793 -188.35157 54.848306 -14.707138 -605.19589 -329.76793 0 273900 -329.77025 -329.77025 42.752071 70.803454 43.561702 13.891058 -329.77025 0 274000 -329.77031 -329.77031 1.9672365 5.8778136 -3.0351096 3.0590054 -329.77031 0 274100 -329.77031 -329.77031 -0.099706188 0.11721203 -0.37603782 -0.040292771 -329.77031 0 274200 -329.77031 -329.77031 0.18907736 0.13365692 0.3153771 0.11819808 -329.77031 0 274300 -329.77031 -329.77031 0.054539143 0.035955228 0.07537456 0.05228764 -329.77031 0 274400 -329.77031 -329.77031 -5.4996246e-05 0.00030569191 -0.0010214131 0.00055073244 -329.77031 0 274500 -329.77031 -329.77031 -0.00021206955 -0.00057241075 -0.00038605251 0.00032225459 -329.77031 0 274557 -329.77031 -329.77031 -7.1319116e-05 -7.4828576e-05 -7.1295632e-05 -6.783314e-05 -329.77031 0 Loop time of 0.651766 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.767926276 -329.770312549 -329.770312549 Force two-norm initial, final = 0.779712 3.67274e-07 Force max component initial, final = 0.751583 9.29032e-08 Final line search alpha, max atom move = 1 9.29032e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5337 | 0.5337 | 0.5337 | 0.0 | 81.88 Neigh | 0.033735 | 0.033735 | 0.033735 | 0.0 | 5.18 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 3.11 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.12 Other | | 0.06313 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 77 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274557 -329.8208 -329.8208 -241.33939 49.099818 -25.033672 -748.08432 -329.8208 0 274600 -329.82439 -329.82439 -30.259292 -91.931532 23.132311 -21.978653 -329.82439 0 274700 -329.82453 -329.82453 -4.9284019 -4.1402639 -4.4161378 -6.228804 -329.82453 0 274800 -329.82453 -329.82453 0.57915892 0.84956935 0.25721205 0.63069537 -329.82453 0 274900 -329.82453 -329.82453 0.19477068 -0.005445269 0.15745256 0.43230476 -329.82453 0 275000 -329.82453 -329.82453 0.1945773 -0.40967542 0.60208128 0.39132603 -329.82453 0 275100 -329.82453 -329.82453 0.011759937 -0.013487303 0.019407125 0.029359989 -329.82453 0 275200 -329.82453 -329.82453 0.059485631 0.038780458 0.099868246 0.039808189 -329.82453 0 275300 -329.82453 -329.82453 -0.0024950325 -0.0013752603 -0.0034499598 -0.0026598773 -329.82453 0 275400 -329.82453 -329.82453 -2.479532e-06 -3.4477936e-06 -3.1706588e-06 -8.2014368e-07 -329.82453 0 275466 -329.82453 -329.82453 -1.2789711e-07 -5.5003962e-08 3.9244889e-09 -3.3261187e-07 -329.82453 0 Loop time of 1.31197 on 1 procs for 909 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 = -329.820797803 -329.824529851 -329.824529851 Force two-norm initial, final = 0.961933 6.18462e-10 Force max component initial, final = 0.92887 4.13037e-10 Final line search alpha, max atom move = 1 4.13037e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 86.77 Neigh | 0.030819 | 0.030819 | 0.030819 | 0.0 | 2.35 Comm | 0.032064 | 0.032064 | 0.032064 | 0.0 | 2.44 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.07 Other | | 0.1096 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 275466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275466 -329.88431 -329.88431 -297.31567 30.732132 -37.771437 -884.90772 -329.88431 0 275500 -329.88945 -329.88945 -58.913555 -44.384413 -141.64693 9.290683 -329.88945 0 275600 -329.88966 -329.88966 -3.9334929 -3.1711181 -14.080245 5.4508847 -329.88966 0 275700 -329.88966 -329.88966 -0.13826674 -0.32527042 -0.72182944 0.63229965 -329.88966 0 275800 -329.88966 -329.88966 0.57287106 0.52493601 0.91877504 0.27490213 -329.88966 0 275900 -329.88966 -329.88966 -0.002202103 5.1576734e-05 -0.0042041394 -0.0024537464 -329.88966 0 276000 -329.88966 -329.88966 -7.1607029e-06 -0.0001854144 0.00013534837 2.8583923e-05 -329.88966 0 276100 -329.88966 -329.88966 1.3749415e-07 5.5302596e-07 -2.205479e-07 8.0004389e-08 -329.88966 0 276200 -329.88966 -329.88966 -6.3024766e-08 -7.3586437e-08 -5.4946654e-08 -6.0541205e-08 -329.88966 0 276291 -329.88966 -329.88966 -2.2561164e-08 -2.1320132e-08 -2.0981314e-08 -2.5382046e-08 -329.88966 0 Loop time of 1.17929 on 1 procs for 825 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 = -329.884306725 -329.889664731 -329.889664731 Force two-norm initial, final = 1.13636 4.96134e-11 Force max component initial, final = 1.09851 3.15127e-11 Final line search alpha, max atom move = 1 3.15127e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95927 | 0.95927 | 0.95927 | 0.0 | 81.34 Neigh | 0.089892 | 0.089892 | 0.089892 | 0.0 | 7.62 Comm | 0.020645 | 0.020645 | 0.020645 | 0.0 | 1.75 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.07 Other | | 0.1085 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276291 -329.9586 -329.9586 -341.47123 18.160855 -46.579741 -995.99479 -329.9586 0 276300 -329.96407 -329.96407 -77.744415 -53.456732 -163.13902 -16.637494 -329.96407 0 276400 -329.96557 -329.96557 -9.1628251 5.1118685 -14.032654 -18.56769 -329.96557 0 276500 -329.96561 -329.96561 -0.77293983 0.41836946 -2.9466589 0.20946999 -329.96561 0 276600 -329.96561 -329.96561 0.69490697 1.412323 -0.59606733 1.2684653 -329.96561 0 276700 -329.96561 -329.96561 -0.0017403379 1.7728545e-05 -0.0059988612 0.00076011886 -329.96561 0 276800 -329.96561 -329.96561 -5.6039524e-05 -4.6723477e-05 -6.5335431e-05 -5.6059664e-05 -329.96561 0 276881 -329.96561 -329.96561 -2.5918459e-06 -3.3905538e-06 -3.1874349e-06 -1.197549e-06 -329.96561 0 Loop time of 0.447805 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.958597636 -329.965607417 -329.965607417 Force two-norm initial, final = 1.27911 7.29417e-09 Force max component initial, final = 1.23606 4.20572e-09 Final line search alpha, max atom move = 1 4.20572e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35954 | 0.35954 | 0.35954 | 0.0 | 80.29 Neigh | 0.033848 | 0.033848 | 0.033848 | 0.0 | 7.56 Comm | 0.014337 | 0.014337 | 0.014337 | 0.0 | 3.20 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.03947 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 96 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 : 276881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276881 -330.04206 -330.04206 -364.16407 16.172704 -46.971598 -1061.6933 -330.04206 0 276900 -330.04973 -330.04973 -159.86145 -88.214654 -6.0715765 -385.29811 -330.04973 0 277000 -330.05037 -330.05037 -32.027942 -43.848599 -14.978827 -37.256401 -330.05037 0 277100 -330.0504 -330.0504 -0.19529307 -0.32740924 -0.33791363 0.079443672 -330.0504 0 277200 -330.0504 -330.0504 -0.14075425 0.060140181 -0.50816253 0.025759612 -330.0504 0 277300 -330.0504 -330.0504 0.0012013945 -0.00080493669 0.0030736387 0.0013354816 -330.0504 0 277400 -330.0504 -330.0504 -7.2304711e-07 -3.0298939e-06 7.5203407e-06 -6.6595881e-06 -330.0504 0 277500 -330.0504 -330.0504 -3.3219922e-07 -3.1983022e-06 1.8894335e-06 3.1227096e-07 -330.0504 0 277560 -330.0504 -330.0504 1.9804046e-07 4.1111986e-07 2.8139492e-07 -9.8393388e-08 -330.0504 0 Loop time of 0.689338 on 1 procs for 679 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 = -330.042064281 -330.050396969 -330.050396969 Force two-norm initial, final = 1.36476 6.36416e-10 Force max component initial, final = 1.31717 5.0977e-10 Final line search alpha, max atom move = 1 5.0977e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51445 | 0.51445 | 0.51445 | 0.0 | 74.63 Neigh | 0.11141 | 0.11141 | 0.11141 | 0.0 | 16.16 Comm | 0.017198 | 0.017198 | 0.017198 | 0.0 | 2.49 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.04556 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 277560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277560 -330.13084 -330.13084 -370.94728 6.033872 -41.686976 -1077.1887 -330.13084 0 277600 -330.13964 -330.13964 -56.553693 9.4552027 -118.30312 -60.813161 -330.13964 0 277700 -330.13995 -330.13995 3.1750274 2.5890069 2.0453219 4.8907534 -330.13995 0 277800 -330.13995 -330.13995 0.20051085 -0.35440887 1.4491877 -0.49324624 -330.13995 0 277900 -330.13995 -330.13995 0.059507288 -0.017343398 0.091695636 0.10416963 -330.13995 0 278000 -330.13995 -330.13995 -0.0036035487 0.00027207272 0.00025368237 -0.011336401 -330.13995 0 278020 -330.13995 -330.13995 -9.3786408e-05 -0.00082555429 0.0012474692 -0.00070327415 -330.13995 0 Loop time of 0.664189 on 1 procs for 460 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 = -330.130839966 -330.139953925 -330.139953925 Force two-norm initial, final = 1.38662 3.30131e-06 Force max component initial, final = 1.33595 1.54667e-06 Final line search alpha, max atom move = 1 1.54667e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52779 | 0.52779 | 0.52779 | 0.0 | 79.46 Neigh | 0.035477 | 0.035477 | 0.035477 | 0.0 | 5.34 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 3.79 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.07 Other | | 0.0752 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278020 -330.21948 -330.21948 -367.98474 -26.609959 -33.354392 -1043.9899 -330.21948 0 278100 -330.22861 -330.22861 35.894439 8.0248621 51.692663 47.965793 -330.22861 0 278200 -330.22869 -330.22869 1.2001412 2.9804381 0.58087758 0.039107947 -330.22869 0 278300 -330.22869 -330.22869 0.25782863 -0.35704564 0.71251199 0.41801954 -330.22869 0 278400 -330.22869 -330.22869 -0.10881182 0.029665033 -0.47764588 0.12154539 -330.22869 0 278500 -330.22869 -330.22869 -0.05931831 -0.10647615 0.049175689 -0.12065446 -330.22869 0 278600 -330.22869 -330.22869 -0.20641607 -0.11610679 -0.19418351 -0.30895792 -330.22869 0 278700 -330.22869 -330.22869 -0.050423415 0.035428977 -0.055956003 -0.13074322 -330.22869 0 278800 -330.22869 -330.22869 0.0011379331 -0.00053766789 0.0041423827 -0.00019091558 -330.22869 0 278900 -330.22869 -330.22869 0.00021148973 -0.00082476852 -0.00055824115 0.0020174789 -330.22869 0 279000 -330.22869 -330.22869 2.129458e-06 9.9015414e-06 8.0107489e-06 -1.1523916e-05 -330.22869 0 279100 -330.22869 -330.22869 -8.8184581e-07 -8.5133523e-07 -8.6383452e-07 -9.3036766e-07 -330.22869 0 279132 -330.22869 -330.22869 1.3028504e-08 -2.772039e-08 -2.1316926e-07 2.7997517e-07 -330.22869 0 Loop time of 1.01185 on 1 procs for 1112 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 = -330.21948427 -330.228692602 -330.228692602 Force two-norm initial, final = 1.34645 5.25844e-10 Force max component initial, final = 1.29436 3.47199e-10 Final line search alpha, max atom move = 1 3.47199e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8174 | 0.8174 | 0.8174 | 0.0 | 80.78 Neigh | 0.071651 | 0.071651 | 0.071651 | 0.0 | 7.08 Comm | 0.030235 | 0.030235 | 0.030235 | 0.0 | 2.99 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.12 Other | | 0.09117 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 279132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279132 -330.30155 -330.30155 -347.95757 -74.132891 -18.37448 -951.36534 -330.30155 0 279200 -330.30976 -330.30976 50.432007 20.807249 13.350597 117.13817 -330.30976 0 279300 -330.30988 -330.30988 -0.45652788 -1.025641 0.87617651 -1.2201191 -330.30988 0 279400 -330.30988 -330.30988 -0.10502492 -0.043917284 0.11607335 -0.38723082 -330.30988 0 279500 -330.30988 -330.30988 0.00589953 0.023945218 -0.013147084 0.0069004559 -330.30988 0 279600 -330.30988 -330.30988 5.7054208e-07 -1.0184962e-07 -2.4694114e-06 4.2828873e-06 -330.30988 0 279694 -330.30988 -330.30988 7.127703e-08 6.578379e-08 7.05168e-08 7.7530501e-08 -330.30988 0 Loop time of 0.481939 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301549465 -330.309877043 -330.309877043 Force two-norm initial, final = 1.23167 1.58563e-10 Force max component initial, final = 1.17915 9.61157e-11 Final line search alpha, max atom move = 1 9.61157e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38098 | 0.38098 | 0.38098 | 0.0 | 79.05 Neigh | 0.040415 | 0.040415 | 0.040415 | 0.0 | 8.39 Comm | 0.01568 | 0.01568 | 0.01568 | 0.0 | 3.25 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.11 Other | | 0.04424 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 106 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 : 279694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279694 -330.36956 -330.36956 -291.62553 -114.51082 10.394403 -770.76018 -330.36956 0 279700 -330.37417 -330.37417 259.69761 345.61757 90.076147 343.3991 -330.37417 0 279800 -330.37566 -330.37566 -39.535472 -78.656987 -1.7566521 -38.192778 -330.37566 0 279900 -330.37569 -330.37569 2.1964444 1.8240768 2.9968562 1.7684002 -330.37569 0 280000 -330.37569 -330.37569 -1.4304688 -0.96092179 -1.2413127 -2.0891718 -330.37569 0 280100 -330.37569 -330.37569 0.0093928769 0.0090141767 0.011353982 0.0078104723 -330.37569 0 280200 -330.37569 -330.37569 0.00098687547 0.00087637845 0.001034628 0.0010496199 -330.37569 0 280300 -330.37569 -330.37569 0.00018878479 0.0002090268 0.00012408101 0.00023324658 -330.37569 0 280400 -330.37569 -330.37569 -5.9629607e-07 -5.8076283e-07 -6.0722388e-07 -6.009015e-07 -330.37569 0 280499 -330.37569 -330.37569 2.6528272e-09 4.0101897e-10 4.4848978e-09 3.0725649e-09 -330.37569 0 Loop time of 0.688332 on 1 procs for 805 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 = -330.369560457 -330.375687338 -330.375687338 Force two-norm initial, final = 1.00658 9.6016e-12 Force max component initial, final = 0.955016 5.55512e-12 Final line search alpha, max atom move = 1 5.55512e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55991 | 0.55991 | 0.55991 | 0.0 | 81.34 Neigh | 0.040488 | 0.040488 | 0.040488 | 0.0 | 5.88 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 3.14 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.12 Other | | 0.0653 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280499 -330.41584 -330.41584 -182.43687 -126.28253 53.677447 -474.70552 -330.41584 0 280500 -330.41594 -330.41594 147.0542 163.28893 265.04279 12.830879 -330.41594 0 280600 -330.41857 -330.41857 5.9877831 10.448981 5.9751097 1.5392588 -330.41857 0 280700 -330.41861 -330.41861 -0.34536436 -0.22598179 -0.60406138 -0.20604991 -330.41861 0 280800 -330.41861 -330.41861 -1.6325834 -2.7397763 -2.2550756 0.097101764 -330.41861 0 280900 -330.41861 -330.41861 0.28560953 0.24371427 0.2726757 0.34043863 -330.41861 0 281000 -330.41861 -330.41861 0.00084833519 0.0019580344 -0.01298399 0.013570962 -330.41861 0 281100 -330.41861 -330.41861 -0.0016713884 -0.0017393689 -0.0022068131 -0.0010679831 -330.41861 0 281200 -330.41861 -330.41861 2.5153464e-05 1.5734729e-07 0.00027297458 -0.00019767154 -330.41861 0 281300 -330.41861 -330.41861 1.153411e-06 7.3900422e-07 1.5666882e-06 1.1545405e-06 -330.41861 0 281400 -330.41861 -330.41861 -3.9335212e-09 -6.3320777e-09 -4.0211454e-09 -1.4473406e-09 -330.41861 0 281433 -330.41861 -330.41861 4.3178166e-09 -2.2064713e-09 6.1543399e-09 9.0055812e-09 -330.41861 0 Loop time of 0.786897 on 1 procs for 934 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 = -330.415843311 -330.418609208 -330.418609208 Force two-norm initial, final = 0.638553 1.39232e-11 Force max component initial, final = 0.588033 1.11572e-11 Final line search alpha, max atom move = 1 1.11572e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65473 | 0.65473 | 0.65473 | 0.0 | 83.20 Neigh | 0.031271 | 0.031271 | 0.031271 | 0.0 | 3.97 Comm | 0.024608 | 0.024608 | 0.024608 | 0.0 | 3.13 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.12 Other | | 0.07517 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 281433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281433 -330.43527 -330.43527 -32.677667 -111.55049 107.59545 -94.077954 -330.43527 0 281500 -330.43556 -330.43556 -1.3238007 1.8755618 2.7844706 -8.6314344 -330.43556 0 281600 -330.43557 -330.43557 0.75554617 -2.4425508 -0.25991308 4.9691024 -330.43557 0 281700 -330.43557 -330.43557 0.056231613 0.067826627 0.035502241 0.06536597 -330.43557 0 281800 -330.43557 -330.43557 0.2535285 0.2309372 0.047954487 0.48169382 -330.43557 0 281900 -330.43557 -330.43557 -0.0022395266 -0.002320341 -0.0027558007 -0.001642438 -330.43557 0 282000 -330.43557 -330.43557 -2.7644721e-05 1.827045e-05 -0.00011323125 1.2026631e-05 -330.43557 0 282004 -330.43557 -330.43557 1.5139878e-06 -5.1209485e-05 0.00011510609 -5.9354639e-05 -330.43557 0 Loop time of 0.490579 on 1 procs for 571 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 = -330.43527177 -330.435567565 -330.435567565 Force two-norm initial, final = 0.23205 1.7274e-07 Force max component initial, final = 0.138156 1.42532e-07 Final line search alpha, max atom move = 1 1.42532e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40569 | 0.40569 | 0.40569 | 0.0 | 82.70 Neigh | 0.021312 | 0.021312 | 0.021312 | 0.0 | 4.34 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 3.11 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.11 Other | | 0.04764 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 282004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282004 -330.42684 -330.42684 122.61118 -107.49367 173.39648 301.93074 -330.42684 0 282100 -330.4277 -330.4277 17.791889 25.987592 13.868011 13.520064 -330.4277 0 282200 -330.4277 -330.4277 1.0691932 0.87576458 0.84534676 1.4864683 -330.4277 0 282300 -330.4277 -330.4277 0.56556042 0.70600109 0.60634678 0.38433338 -330.4277 0 282400 -330.4277 -330.4277 0.0047716351 -0.23153754 -0.37023036 0.61608281 -330.4277 0 282500 -330.4277 -330.4277 0.022875229 -0.13222548 0.0037508779 0.19710029 -330.4277 0 282600 -330.4277 -330.4277 -0.039447262 -0.04949428 -0.10953979 0.040692286 -330.4277 0 282700 -330.4277 -330.4277 0.0046724254 0.019070121 0.013952165 -0.019005009 -330.4277 0 282702 -330.4277 -330.4277 -0.0080662172 0.0066373658 -0.0090305537 -0.021805464 -330.4277 0 Loop time of 0.525609 on 1 procs for 698 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 = -330.426843417 -330.42770472 -330.42770472 Force two-norm initial, final = 0.465474 3.92496e-05 Force max component initial, final = 0.373931 2.70033e-05 Final line search alpha, max atom move = 1 2.70033e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44489 | 0.44489 | 0.44489 | 0.0 | 84.64 Neigh | 0.014118 | 0.014118 | 0.014118 | 0.0 | 2.69 Comm | 0.016416 | 0.016416 | 0.016416 | 0.0 | 3.12 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04944 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 282702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282702 -330.39675 -330.39675 206.69374 -129.80528 207.31584 542.57067 -330.39675 0 282800 -330.39912 -330.39912 -12.874039 -12.732348 -11.295406 -14.594363 -330.39912 0 282900 -330.39913 -330.39913 3.2670464 6.6134784 1.9129544 1.2747066 -330.39913 0 283000 -330.39913 -330.39913 1.0318893 2.0912608 0.54046746 0.46393957 -330.39913 0 283100 -330.39914 -330.39914 0.75259332 0.73573356 0.3452505 1.1767959 -330.39914 0 283200 -330.39914 -330.39914 -0.23750156 -0.74384414 -0.016014536 0.04735399 -330.39914 0 283300 -330.39914 -330.39914 -0.03757545 0.25664482 -0.24848898 -0.12088219 -330.39914 0 283400 -330.39914 -330.39914 0.28547175 0.20600331 0.36020208 0.29020987 -330.39914 0 283500 -330.39914 -330.39914 0.00052793918 -0.0026322455 0.012518819 -0.0083027558 -330.39914 0 283600 -330.39914 -330.39914 0.0020190368 -0.0015121562 0.0021170488 0.005452218 -330.39914 0 283654 -330.39914 -330.39914 0.00030609664 0.00018375625 0.00033224187 0.00040229181 -330.39914 0 Loop time of 0.767601 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 = -330.396747941 -330.399136161 -330.399136161 Force two-norm initial, final = 0.763755 9.1897e-07 Force max component initial, final = 0.672017 4.98201e-07 Final line search alpha, max atom move = 1 4.98201e-07 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64434 | 0.64434 | 0.64434 | 0.0 | 83.94 Neigh | 0.024773 | 0.024773 | 0.024773 | 0.0 | 3.23 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 3.01 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.12 Other | | 0.07427 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 283654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283654 -330.35481 -330.35481 193.48897 47.021829 0.29684201 533.14825 -330.35481 0 283700 -330.357 -330.357 24.875061 29.810648 9.9672057 34.847329 -330.357 0 283800 -330.35705 -330.35705 0.34315759 -0.85889276 1.1416593 0.74670627 -330.35705 0 283900 -330.35705 -330.35705 -0.55518445 -0.96784663 -0.28426876 -0.41343795 -330.35705 0 284000 -330.35705 -330.35705 -0.0015195211 -0.1769601 0.16183211 0.010569434 -330.35705 0 284100 -330.35705 -330.35705 0.0065877341 0.030917541 -0.015344451 0.0041901123 -330.35705 0 284112 -330.35705 -330.35705 0.0029559331 -0.013014752 0.027067121 -0.0051845706 -330.35705 0 Loop time of 0.381823 on 1 procs for 458 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354810367 -330.357046254 -330.357046254 Force two-norm initial, final = 0.691929 3.85101e-05 Force max component initial, final = 0.660439 3.35372e-05 Final line search alpha, max atom move = 1 3.35372e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31066 | 0.31066 | 0.31066 | 0.0 | 81.36 Neigh | 0.023204 | 0.023204 | 0.023204 | 0.0 | 6.08 Comm | 0.012026 | 0.012026 | 0.012026 | 0.0 | 3.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.11 Other | | 0.03542 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284112 -330.30508 -330.30508 259.23345 -137.78883 189.43589 726.0533 -330.30508 0 284200 -330.30896 -330.30896 19.215931 11.862319 31.079469 14.706005 -330.30896 0 284300 -330.30898 -330.30898 0.66017495 0.99176995 0.71728773 0.27146717 -330.30898 0 284400 -330.30898 -330.30898 0.11055503 0.17639546 -0.094751674 0.2500213 -330.30898 0 284500 -330.30898 -330.30898 -0.10549224 -0.12313099 -0.1323591 -0.060986625 -330.30898 0 284594 -330.30898 -330.30898 0.048674382 0.038182024 0.096151422 0.011689702 -330.30898 0 Loop time of 0.384417 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.305081997 -330.308978677 -330.308978677 Force two-norm initial, final = 0.981438 0.000133424 Force max component initial, final = 0.899518 0.00011913 Final line search alpha, max atom move = 1 0.00011913 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30884 | 0.30884 | 0.30884 | 0.0 | 80.34 Neigh | 0.028134 | 0.028134 | 0.028134 | 0.0 | 7.32 Comm | 0.0123 | 0.0123 | 0.0123 | 0.0 | 3.20 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.12 Other | | 0.03462 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 284594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284594 -330.25199 -330.25199 256.09165 -142.0804 178.01089 732.34447 -330.25199 0 284600 -330.25466 -330.25466 48.166892 138.15249 -103.6978 110.04598 -330.25466 0 284700 -330.25583 -330.25583 6.7638555 3.0224591 8.0292702 9.2398372 -330.25583 0 284800 -330.25583 -330.25583 -3.1341157 -1.6446784 -4.4139965 -3.3436722 -330.25583 0 284900 -330.25583 -330.25583 0.053012853 0.049753514 0.053304805 0.055980239 -330.25583 0 285000 -330.25583 -330.25583 0.039638511 0.057293864 0.021858922 0.039762749 -330.25583 0 285100 -330.25583 -330.25583 2.2582998e-07 -3.2093874e-06 5.4286224e-06 -1.541745e-06 -330.25583 0 285200 -330.25583 -330.25583 8.7153121e-08 1.2106171e-07 4.8120669e-08 9.2276985e-08 -330.25583 0 285300 -330.25583 -330.25583 3.6441675e-10 1.5554921e-09 -3.2288627e-11 -4.2995327e-10 -330.25583 0 285308 -330.25583 -330.25583 -7.7814079e-10 -1.3094939e-08 6.31524e-09 4.4452767e-09 -330.25583 0 Loop time of 0.591281 on 1 procs for 714 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251989199 -330.255830838 -330.255830838 Force two-norm initial, final = 0.986472 1.90183e-11 Force max component initial, final = 0.907468 1.62334e-11 Final line search alpha, max atom move = 1 1.62334e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48285 | 0.48285 | 0.48285 | 0.0 | 81.66 Neigh | 0.03355 | 0.03355 | 0.03355 | 0.0 | 5.67 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 3.14 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.13 Other | | 0.0554 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285308 -330.19971 -330.19971 240.37194 -125.14835 159.21589 687.04829 -330.19971 0 285400 -330.203 -330.203 -33.785483 -67.876725 -18.46874 -15.010984 -330.203 0 285500 -330.20302 -330.20302 -0.15219815 -0.17296755 -0.12630262 -0.15732429 -330.20302 0 285600 -330.20302 -330.20302 -0.02166332 -0.14651105 0.096987542 -0.015466457 -330.20302 0 285700 -330.20302 -330.20302 -0.00070536094 0.0025155005 0.0041668267 -0.00879841 -330.20302 0 285800 -330.20302 -330.20302 -2.1215413e-07 -8.9413109e-07 1.5263098e-07 1.0503771e-07 -330.20302 0 285900 -330.20302 -330.20302 4.6761909e-08 -5.9181011e-09 -1.1381617e-08 1.5758544e-07 -330.20302 0 285961 -330.20302 -330.20302 5.0651093e-09 1.3505995e-09 -3.5477561e-09 1.7392484e-08 -330.20302 0 Loop time of 0.520599 on 1 procs for 653 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.199711696 -330.203015534 -330.203015534 Force two-norm initial, final = 0.92117 3.12765e-11 Force max component initial, final = 0.851487 2.15522e-11 Final line search alpha, max atom move = 1 2.15522e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42834 | 0.42834 | 0.42834 | 0.0 | 82.28 Neigh | 0.027855 | 0.027855 | 0.027855 | 0.0 | 5.35 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 3.08 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.11 Other | | 0.04765 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 285961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285961 -330.15227 -330.15227 217.17037 -89.918983 136.48722 604.94288 -330.15227 0 286000 -330.15472 -330.15472 14.171625 -0.90671113 26.215463 17.206124 -330.15472 0 286100 -330.1548 -330.1548 -0.67873637 -1.1715269 -0.40636468 -0.45831754 -330.1548 0 286200 -330.1548 -330.1548 -0.54407622 -1.2565696 0.077515639 -0.45317468 -330.1548 0 286300 -330.1548 -330.1548 -1.2643807 -1.7592028 -0.45475182 -1.5791876 -330.1548 0 286400 -330.1548 -330.1548 -0.026713696 -0.031941913 0.048008078 -0.096207254 -330.1548 0 286500 -330.1548 -330.1548 0.054636962 0.043405267 0.058273069 0.06223255 -330.1548 0 286600 -330.1548 -330.1548 -0.00014403257 -0.0027416056 0.00023626799 0.0020732399 -330.1548 0 286693 -330.1548 -330.1548 -0.00012088499 -0.000288888 5.1134224e-05 -0.0001249012 -330.1548 0 Loop time of 0.635466 on 1 procs for 732 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 = -330.152272747 -330.154796542 -330.154796542 Force two-norm initial, final = 0.805944 4.15357e-07 Force max component initial, final = 0.749856 3.58201e-07 Final line search alpha, max atom move = 1 3.58201e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52908 | 0.52908 | 0.52908 | 0.0 | 83.26 Neigh | 0.025069 | 0.025069 | 0.025069 | 0.0 | 3.94 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 3.03 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.11 Other | | 0.06118 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 286693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286693 -330.11259 -330.11259 184.99642 -50.197896 109.49199 495.69515 -330.11259 0 286700 -330.11377 -330.11377 -15.041559 -10.115821 8.8841252 -43.892982 -330.11377 0 286800 -330.11427 -330.11427 -0.32076456 -0.894309 1.5547737 -1.6227584 -330.11427 0 286900 -330.11428 -330.11428 -0.28836244 -0.23418994 -0.3617511 -0.26914629 -330.11428 0 287000 -330.11428 -330.11428 0.026598785 0.027734811 0.026307502 0.025754041 -330.11428 0 287100 -330.11428 -330.11428 4.0180965e-07 -7.4108331e-05 0.00010197399 -2.6660233e-05 -330.11428 0 287176 -330.11428 -330.11428 -3.4379073e-08 5.2580208e-07 -4.3171098e-07 -1.9722831e-07 -330.11428 0 Loop time of 0.419207 on 1 procs for 483 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 = -330.11259441 -330.114277395 -330.114277395 Force two-norm initial, final = 0.656185 8.84094e-10 Force max component initial, final = 0.614535 6.5201e-10 Final line search alpha, max atom move = 1 6.5201e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34262 | 0.34262 | 0.34262 | 0.0 | 81.73 Neigh | 0.024003 | 0.024003 | 0.024003 | 0.0 | 5.73 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 3.10 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.039 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 287176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287176 -330.08249 -330.08249 142.87723 -17.335558 78.381269 367.58599 -330.08249 0 287200 -330.08337 -330.08337 -3.3523784 -29.319158 21.386296 -2.1242734 -330.08337 0 287300 -330.08342 -330.08342 -4.9275455 0.94622013 -11.323363 -4.4054932 -330.08342 0 287400 -330.08342 -330.08342 -0.44627521 -0.49260253 -0.2655955 -0.5806276 -330.08342 0 287500 -330.08342 -330.08342 -0.29645298 -0.22979663 -0.43600128 -0.22356102 -330.08342 0 287600 -330.08342 -330.08342 -0.0099839444 -0.008274712 0.0034885871 -0.025165708 -330.08342 0 287700 -330.08342 -330.08342 -0.000190057 -9.8273582e-05 -0.00021650342 -0.00025539401 -330.08342 0 287800 -330.08342 -330.08342 -8.5228064e-05 -7.5704971e-05 -9.6141283e-05 -8.3837938e-05 -330.08342 0 287900 -330.08342 -330.08342 -2.8425829e-09 -8.1568236e-09 7.2931348e-09 -7.6640597e-09 -330.08342 0 287921 -330.08342 -330.08342 4.8997624e-08 7.9197318e-08 -1.0449332e-07 1.7228887e-07 -330.08342 0 Loop time of 0.585194 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.082492218 -330.083417956 -330.083417956 Force two-norm initial, final = 0.484018 2.72951e-10 Force max component initial, final = 0.455777 2.13616e-10 Final line search alpha, max atom move = 1 2.13616e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49064 | 0.49064 | 0.49064 | 0.0 | 83.84 Neigh | 0.021714 | 0.021714 | 0.021714 | 0.0 | 3.71 Comm | 0.017826 | 0.017826 | 0.017826 | 0.0 | 3.05 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.05415 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 287921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287921 -330.06308 -330.06308 92.681503 4.0461063 45.890058 228.10834 -330.06308 0 288000 -330.06344 -330.06344 -5.1101732 -9.1064473 -7.9767724 1.7527 -330.06344 0 288100 -330.06344 -330.06344 -0.078636361 0.13066138 -0.15007905 -0.21649142 -330.06344 0 288200 -330.06344 -330.06344 0.029149611 -0.068791553 0.019590095 0.13665029 -330.06344 0 288300 -330.06344 -330.06344 0.014768685 0.0013412306 0.022179189 0.020785635 -330.06344 0 288400 -330.06344 -330.06344 0.00012603452 0.00010631291 0.00013458839 0.00013720225 -330.06344 0 288500 -330.06344 -330.06344 -4.142891e-06 -3.3672399e-06 6.1819588e-06 -1.5243392e-05 -330.06344 0 288578 -330.06344 -330.06344 -1.1278053e-07 -4.6307448e-08 -5.8996993e-08 -2.3303716e-07 -330.06344 0 Loop time of 0.547733 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 = -330.063084224 -330.063444219 -330.063444219 Force two-norm initial, final = 0.299348 3.04105e-10 Force max component initial, final = 0.282868 2.88975e-10 Final line search alpha, max atom move = 1 2.88975e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46019 | 0.46019 | 0.46019 | 0.0 | 84.02 Neigh | 0.016633 | 0.016633 | 0.016633 | 0.0 | 3.04 Comm | 0.016536 | 0.016536 | 0.016536 | 0.0 | 3.02 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.11 Other | | 0.05365 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 288578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288578 -330.05507 -330.05507 32.87222 4.1548436 13.904966 80.556851 -330.05507 0 288600 -330.05512 -330.05512 -1.2439478 6.6276577 -4.2183824 -6.1411188 -330.05512 0 288700 -330.05512 -330.05512 -0.93712042 -0.91978553 -1.3657256 -0.52585014 -330.05512 0 288800 -330.05513 -330.05513 -0.52822974 -0.23348771 -1.536836 0.18563452 -330.05513 0 288900 -330.05513 -330.05513 -0.24587463 -0.38933316 -0.44355973 0.095268992 -330.05513 0 289000 -330.05513 -330.05513 -0.16683157 -0.33883091 -0.11828838 -0.043375411 -330.05513 0 289100 -330.05513 -330.05513 -0.0006550092 -0.00082527408 -0.0016056446 0.00046589104 -330.05513 0 289200 -330.05513 -330.05513 -0.00029139375 0.00058284728 -0.0045274573 0.0030704287 -330.05513 0 289300 -330.05513 -330.05513 8.6098437e-07 -3.514439e-05 3.0213185e-05 7.5141581e-06 -330.05513 0 289400 -330.05513 -330.05513 1.0867333e-07 6.1282424e-08 8.9132865e-08 1.756047e-07 -330.05513 0 289448 -330.05513 -330.05513 1.7506683e-10 4.5543877e-09 -3.8466771e-09 -1.8251009e-10 -330.05513 0 Loop time of 0.640499 on 1 procs for 870 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 = -330.05507332 -330.055125414 -330.055125414 Force two-norm initial, final = 0.105752 1.10808e-11 Force max component initial, final = 0.0999028 5.64829e-12 Final line search alpha, max atom move = 1 5.64829e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55295 | 0.55295 | 0.55295 | 0.0 | 86.33 Neigh | 0.0087178 | 0.0087178 | 0.0087178 | 0.0 | 1.36 Comm | 0.018462 | 0.018462 | 0.018462 | 0.0 | 2.88 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.12 Other | | 0.05944 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 289448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289448 -330.05867 -330.05867 -32.111149 -9.6447369 -17.410293 -69.278416 -330.05867 0 289500 -330.05872 -330.05872 0.096840977 0.17240367 0.092449819 0.025669443 -330.05872 0 289600 -330.05872 -330.05872 -0.47698444 -0.73357313 -0.83486632 0.13748614 -330.05872 0 289700 -330.05872 -330.05872 -0.78985788 -0.84918744 -0.83122588 -0.68916033 -330.05872 0 289800 -330.05872 -330.05872 -0.0024994612 -0.44221116 -0.75256647 1.1872792 -330.05872 0 289900 -330.05872 -330.05872 0.0020709484 0.00064061916 0.0035413904 0.0020308357 -330.05872 0 290000 -330.05872 -330.05872 -0.00059347883 0.0012108111 -0.00086779076 -0.0021234569 -330.05872 0 290100 -330.05872 -330.05872 5.2111162e-05 2.8972775e-05 2.9710685e-05 9.7650026e-05 -330.05872 0 290139 -330.05872 -330.05872 1.2332498e-09 4.2310576e-07 6.4921702e-07 -1.068623e-06 -330.05872 0 Loop time of 0.490296 on 1 procs for 691 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 = -330.058667482 -330.058720154 -330.058720154 Force two-norm initial, final = 0.0946437 3.458e-09 Force max component initial, final = 0.0859182 1.32529e-09 Final line search alpha, max atom move = 1 1.32529e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42566 | 0.42566 | 0.42566 | 0.0 | 86.82 Neigh | 0.004421 | 0.004421 | 0.004421 | 0.0 | 0.90 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 2.98 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.12 Other | | 0.0449 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 290139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290139 -330.07363 -330.07363 -90.092421 -9.9299852 -48.164825 -212.18245 -330.07363 0 290200 -330.07399 -330.07399 1.5298711 2.2614761 0.58942527 1.7387118 -330.07399 0 290300 -330.07399 -330.07399 0.91680687 1.1865811 0.3258095 1.23803 -330.07399 0 290400 -330.07399 -330.07399 -0.038853778 -0.11708526 -0.05734003 0.057863953 -330.07399 0 290500 -330.07399 -330.07399 0.0016424623 -0.0056370508 -0.0051531507 0.015717588 -330.07399 0 290600 -330.07399 -330.07399 3.609745e-06 8.2842304e-07 6.9385405e-06 3.0622714e-06 -330.07399 0 290700 -330.07399 -330.07399 1.7299453e-07 9.9972316e-08 1.0667605e-07 3.1233522e-07 -330.07399 0 290800 -330.07399 -330.07399 -2.8850145e-08 -5.6280894e-08 -3.4541824e-08 4.2722832e-09 -330.07399 0 290813 -330.07399 -330.07399 -1.6466283e-08 -2.2434857e-08 -1.3207524e-08 -1.3756469e-08 -330.07399 0 Loop time of 0.470615 on 1 procs for 674 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 = -330.073632896 -330.073990548 -330.073990548 Force two-norm initial, final = 0.281395 3.77903e-11 Force max component initial, final = 0.263139 2.78204e-11 Final line search alpha, max atom move = 1 2.78204e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40411 | 0.40411 | 0.40411 | 0.0 | 85.87 Neigh | 0.0098326 | 0.0098326 | 0.0098326 | 0.0 | 2.09 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 2.90 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.11 Other | | 0.04239 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 290813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290813 -330.09935 -330.09935 -138.37125 8.5526691 -78.347243 -345.31918 -330.09935 0 290900 -330.10026 -330.10026 -6.9986246 1.8977957 -23.138667 0.24499746 -330.10026 0 291000 -330.10027 -330.10027 0.023316228 0.0066506154 0.092248275 -0.028950206 -330.10027 0 291100 -330.10027 -330.10027 -0.0012048502 0.023045943 -0.00028382153 -0.026376672 -330.10027 0 291146 -330.10027 -330.10027 -0.0031978538 -0.017650824 0.038137865 -0.030080603 -330.10027 0 Loop time of 0.255625 on 1 procs for 333 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 = -330.099352983 -330.100269846 -330.100269846 Force two-norm initial, final = 0.456451 7.15764e-05 Force max component initial, final = 0.428216 4.72879e-05 Final line search alpha, max atom move = 1 4.72879e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20562 | 0.20562 | 0.20562 | 0.0 | 80.44 Neigh | 0.020165 | 0.020165 | 0.020165 | 0.0 | 7.89 Comm | 0.0079198 | 0.0079198 | 0.0079198 | 0.0 | 3.10 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.11 Other | | 0.02158 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 291146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291146 -330.13489 -330.13489 -179.4624 35.957501 -106.26392 -468.08079 -330.13489 0 291200 -330.13652 -330.13652 -9.6704874 -11.176954 -3.0391998 -14.795308 -330.13652 0 291300 -330.13657 -330.13657 -6.3100854 -4.2976419 -8.1608166 -6.4717975 -330.13657 0 291400 -330.13657 -330.13657 0.091708489 0.15191021 0.089564706 0.03365055 -330.13657 0 291500 -330.13657 -330.13657 -0.0019440452 -0.0018974368 -0.0019024967 -0.0020322022 -330.13657 0 291600 -330.13657 -330.13657 6.4806636e-06 7.0673125e-06 5.4271681e-06 6.9475101e-06 -330.13657 0 291675 -330.13657 -330.13657 -1.8260878e-07 -2.9772072e-07 -4.6338002e-08 -2.0376763e-07 -330.13657 0 Loop time of 0.400819 on 1 procs for 529 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 = -330.13489283 -330.136566656 -330.136566656 Force two-norm initial, final = 0.619224 4.53831e-10 Force max component initial, final = 0.580379 3.69061e-10 Final line search alpha, max atom move = 1 3.69061e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33037 | 0.33037 | 0.33037 | 0.0 | 82.42 Neigh | 0.022722 | 0.022722 | 0.022722 | 0.0 | 5.67 Comm | 0.012188 | 0.012188 | 0.012188 | 0.0 | 3.04 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.12 Other | | 0.03497 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 291675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291675 -330.17875 -330.17875 -211.69432 68.938229 -129.76709 -574.2541 -330.17875 0 291700 -330.18109 -330.18109 29.273472 3.0070812 2.2234064 82.589929 -330.18109 0 291800 -330.18126 -330.18126 0.98306521 10.278313 0.1966623 -7.5257795 -330.18126 0 291900 -330.18128 -330.18128 0.075585468 -0.30370577 0.41544978 0.1150124 -330.18128 0 292000 -330.18128 -330.18128 -0.6262779 -0.66296089 -0.95990733 -0.25596546 -330.18128 0 292100 -330.18128 -330.18128 -0.01722018 -0.031837538 -0.0003270987 -0.019495902 -330.18128 0 292149 -330.18128 -330.18128 0.0019083314 0.013474458 -0.00046847226 -0.0072809913 -330.18128 0 Loop time of 0.393055 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.178746298 -330.181275772 -330.181275772 Force two-norm initial, final = 0.761454 4.66723e-05 Force max component initial, final = 0.711917 1.66993e-05 Final line search alpha, max atom move = 1 1.66993e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3072 | 0.3072 | 0.3072 | 0.0 | 78.16 Neigh | 0.03961 | 0.03961 | 0.03961 | 0.0 | 10.08 Comm | 0.012714 | 0.012714 | 0.012714 | 0.0 | 3.23 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.11 Other | | 0.03299 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 292149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292149 -330.2284 -330.2284 -234.51959 99.348059 -149.09243 -653.81441 -330.2284 0 292200 -330.23162 -330.23162 -2.1793893 -2.2213976 -17.594032 13.277262 -330.23162 0 292300 -330.23173 -330.23173 1.8853219 1.4756857 2.5235148 1.6567653 -330.23173 0 292400 -330.23173 -330.23173 0.35397796 0.84785856 -0.55159074 0.76566606 -330.23173 0 292500 -330.23173 -330.23173 0.05955798 0.0078530681 0.09252196 0.078298912 -330.23173 0 292600 -330.23173 -330.23173 0.056570837 0.038414199 0.059324764 0.071973548 -330.23173 0 292700 -330.23173 -330.23173 0.030962029 0.018339953 0.019825373 0.054720762 -330.23173 0 292800 -330.23173 -330.23173 0.012479786 0.021962148 0.0045745798 0.01090263 -330.23173 0 292900 -330.23173 -330.23173 -1.3851092e-06 0.00014150904 0.00026523803 -0.0004109024 -330.23173 0 293000 -330.23173 -330.23173 8.5439337e-09 -7.1292675e-08 3.5872117e-08 6.1052359e-08 -330.23173 0 293007 -330.23173 -330.23173 5.3131904e-09 9.4094114e-09 -2.6945256e-09 9.2246854e-09 -330.23173 0 Loop time of 0.674841 on 1 procs for 858 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 = -330.2283984 -330.231728163 -330.231728163 Force two-norm initial, final = 0.869909 2.53143e-11 Force max component initial, final = 0.810407 1.16583e-11 Final line search alpha, max atom move = 1 1.16583e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56265 | 0.56265 | 0.56265 | 0.0 | 83.38 Neigh | 0.029375 | 0.029375 | 0.029375 | 0.0 | 4.35 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 3.02 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.12 Other | | 0.06143 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293007 -330.28015 -330.28015 -246.67415 116.99008 -165.03541 -691.97712 -330.28015 0 293100 -330.28398 -330.28398 -3.4847302 3.9124666 8.1015901 -22.468247 -330.28398 0 293200 -330.284 -330.284 0.38002293 0.24680537 1.5072575 -0.61399407 -330.284 0 293300 -330.284 -330.284 0.95800304 1.4555755 1.0885972 0.32983639 -330.284 0 293400 -330.284 -330.284 -0.053049413 -0.052957254 -0.10032788 -0.0058631085 -330.284 0 293500 -330.284 -330.284 -0.00054768296 -0.00034834055 0.0026558842 -0.0039505926 -330.284 0 293527 -330.284 -330.284 -0.0009439533 -0.0024964327 -0.00047854591 0.00014311872 -330.284 0 Loop time of 0.399715 on 1 procs for 520 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 = -330.280146185 -330.283996709 -330.283996709 Force two-norm initial, final = 0.924711 3.17589e-06 Force max component initial, final = 0.857543 3.0923e-06 Final line search alpha, max atom move = 1 3.0923e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31933 | 0.31933 | 0.31933 | 0.0 | 79.89 Neigh | 0.032638 | 0.032638 | 0.032638 | 0.0 | 8.17 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 3.16 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.11 Other | | 0.03459 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 293527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293527 -330.32882 -330.32882 -241.3153 121.28672 -175.10746 -670.12515 -330.32882 0 293600 -330.3326 -330.3326 2.2061539 4.3999562 1.8902039 0.32830163 -330.3326 0 293700 -330.33263 -330.33263 -0.10612578 -3.3367196 5.4902754 -2.4719331 -330.33263 0 293800 -330.33263 -330.33263 -0.43111699 0.14480567 -1.0566051 -0.38155151 -330.33263 0 293900 -330.33263 -330.33263 0.061212993 -0.20641744 0.14538122 0.2446752 -330.33263 0 294000 -330.33263 -330.33263 0.00070487983 -0.011115524 0.013776197 -0.00054603369 -330.33263 0 294100 -330.33263 -330.33263 3.525637e-05 6.9353684e-05 3.7864304e-05 -1.4488785e-06 -330.33263 0 294200 -330.33263 -330.33263 2.2281871e-06 2.6222308e-06 1.2009898e-06 2.8613407e-06 -330.33263 0 294300 -330.33263 -330.33263 -1.0701256e-09 -3.7036733e-10 -4.4798819e-09 1.6398725e-09 -330.33263 0 294360 -330.33263 -330.33263 -8.0748518e-11 -3.8830875e-09 -6.5623804e-09 1.0203222e-08 -330.33263 0 Loop time of 0.602251 on 1 procs for 833 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 = -330.328821769 -330.332632711 -330.332632711 Force two-norm initial, final = 0.902029 1.61201e-11 Force max component initial, final = 0.830295 1.26444e-11 Final line search alpha, max atom move = 1 1.26444e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50136 | 0.50136 | 0.50136 | 0.0 | 83.25 Neigh | 0.03014 | 0.03014 | 0.03014 | 0.0 | 5.00 Comm | 0.018252 | 0.018252 | 0.018252 | 0.0 | 3.03 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.11 Other | | 0.05169 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 294360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294360 -330.36755 -330.36755 -208.64742 116.53066 -173.78345 -568.68947 -330.36755 0 294400 -330.37037 -330.37037 -16.556547 34.026122 -63.261831 -20.433934 -330.37037 0 294500 -330.37054 -330.37054 -0.62027694 -7.8989356 1.1992791 4.8388256 -330.37054 0 294600 -330.37054 -330.37054 -0.15510379 -0.24948875 -0.40255971 0.18673707 -330.37054 0 294700 -330.37054 -330.37054 -0.085272711 0.0032163151 -0.12404842 -0.13498602 -330.37054 0 294800 -330.37054 -330.37054 -1.5635195e-05 -2.188464e-05 -7.8997931e-05 5.3976986e-05 -330.37054 0 294900 -330.37054 -330.37054 -3.3694388e-06 6.161795e-05 -4.3614048e-05 -2.8112218e-05 -330.37054 0 295000 -330.37054 -330.37054 -5.9821995e-07 -1.168132e-06 1.8855274e-07 -8.1508057e-07 -330.37054 0 295003 -330.37054 -330.37054 2.2090604e-07 3.7020483e-07 2.3194297e-07 6.0570333e-08 -330.37054 0 Loop time of 0.487859 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367552665 -330.370542106 -330.370542106 Force two-norm initial, final = 0.777499 5.57327e-10 Force max component initial, final = 0.704475 4.58376e-10 Final line search alpha, max atom move = 1 4.58376e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3981 | 0.3981 | 0.3981 | 0.0 | 81.60 Neigh | 0.032365 | 0.032365 | 0.032365 | 0.0 | 6.63 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 3.09 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.11 Other | | 0.04165 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295003 -330.38834 -330.38834 -134.607 109.98705 -153.09187 -360.71619 -330.38834 0 295100 -330.38975 -330.38975 12.302724 2.7542159 -3.473625 37.62758 -330.38975 0 295200 -330.38977 -330.38977 1.1433345 1.2149796 0.89401122 1.3210126 -330.38977 0 295300 -330.38977 -330.38977 0.26068844 0.32206211 -0.19654355 0.65654677 -330.38977 0 295400 -330.38977 -330.38977 0.0028204866 0.06740518 -0.51761336 0.45866964 -330.38977 0 295500 -330.38977 -330.38977 -0.00010806007 -0.0020736864 0.00081116564 0.0009383406 -330.38977 0 295600 -330.38977 -330.38977 -5.6524265e-06 -0.00021402129 0.00015037683 4.6687182e-05 -330.38977 0 295700 -330.38977 -330.38977 2.16784e-06 -1.2828161e-05 1.3915324e-05 5.4163576e-06 -330.38977 0 295800 -330.38977 -330.38977 -7.4394755e-10 -2.7600032e-09 -1.0258569e-09 1.5540174e-09 -330.38977 0 295826 -330.38977 -330.38977 -2.5450692e-08 -6.1862948e-09 -3.7105447e-08 -3.3060334e-08 -330.38977 0 Loop time of 0.60552 on 1 procs for 823 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 = -330.388337077 -330.389768006 -330.389768006 Force two-norm initial, final = 0.521825 6.9047e-11 Force max component initial, final = 0.446766 4.59583e-11 Final line search alpha, max atom move = 1 4.59583e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50598 | 0.50598 | 0.50598 | 0.0 | 83.56 Neigh | 0.027964 | 0.027964 | 0.027964 | 0.0 | 4.62 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 3.00 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.12 Other | | 0.05257 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 295826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295826 -330.38405 -330.38405 10.222682 125.42607 -105.48305 10.725025 -330.38405 0 295900 -330.38427 -330.38427 -4.4590405 -0.71745081 1.2632242 -13.922895 -330.38427 0 296000 -330.38429 -330.38429 -0.084568879 -0.1990526 0.06358117 -0.1182352 -330.38429 0 296100 -330.38429 -330.38429 -0.1624324 -0.42270621 -0.12476536 0.060174388 -330.38429 0 296200 -330.38429 -330.38429 -0.0076649341 -0.0073267557 -0.0079554691 -0.0077125773 -330.38429 0 296300 -330.38429 -330.38429 -5.4612659e-08 -3.8054007e-07 8.2663186e-07 -6.0992977e-07 -330.38429 0 296400 -330.38429 -330.38429 2.4430986e-08 5.6662044e-08 3.3552906e-08 -1.6921993e-08 -330.38429 0 296422 -330.38429 -330.38429 1.90422e-09 1.8764204e-09 2.0441261e-09 1.7921136e-09 -330.38429 0 Loop time of 0.44301 on 1 procs for 596 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 = -330.384051688 -330.384287828 -330.384287828 Force two-norm initial, final = 0.209936 6.00676e-12 Force max component initial, final = 0.155328 2.53185e-12 Final line search alpha, max atom move = 1 2.53185e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36801 | 0.36801 | 0.36801 | 0.0 | 83.07 Neigh | 0.022595 | 0.022595 | 0.022595 | 0.0 | 5.10 Comm | 0.013383 | 0.013383 | 0.013383 | 0.0 | 3.02 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.11 Other | | 0.03845 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 296422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296422 -330.34964 -330.34964 248.84675 190.53257 -42.976574 598.98425 -330.34964 0 296500 -330.3525 -330.3525 2.5710783 22.90513 3.0890624 -18.280958 -330.3525 0 296600 -330.35255 -330.35255 -3.216536 -0.48198403 -5.8577647 -3.3098591 -330.35255 0 296700 -330.35255 -330.35255 -0.44044743 0.69559568 -0.42632313 -1.5906148 -330.35255 0 296800 -330.35255 -330.35255 0.013609791 0.11142508 0.051427606 -0.12202331 -330.35255 0 296900 -330.35255 -330.35255 -0.0013281677 -0.016687103 0.060847363 -0.048144763 -330.35255 0 297000 -330.35255 -330.35255 -2.4929846e-06 -5.9967062e-05 4.5742517e-05 6.7455915e-06 -330.35255 0 297100 -330.35255 -330.35255 -1.3690714e-07 -2.1046336e-07 5.7455312e-07 -7.7481119e-07 -330.35255 0 297200 -330.35255 -330.35255 -5.6735901e-09 1.5296803e-08 1.4095435e-08 -4.6413009e-08 -330.35255 0 297214 -330.35255 -330.35255 -2.455781e-09 -3.9440655e-09 -2.1947041e-09 -1.2285735e-09 -330.35255 0 Loop time of 0.58358 on 1 procs for 792 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 = -330.349637333 -330.352548574 -330.352548574 Force two-norm initial, final = 0.809476 1.02675e-11 Force max component initial, final = 0.741787 4.88522e-12 Final line search alpha, max atom move = 1 4.88522e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48994 | 0.48994 | 0.48994 | 0.0 | 83.95 Neigh | 0.023741 | 0.023741 | 0.023741 | 0.0 | 4.07 Comm | 0.017916 | 0.017916 | 0.017916 | 0.0 | 3.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.11 Other | | 0.05119 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 297214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297214 -330.29072 -330.29072 387.65836 176.29309 3.0888275 983.59315 -330.29072 0 297300 -330.29759 -330.29759 35.407572 -35.19433 65.922962 75.494083 -330.29759 0 297400 -330.29762 -330.29762 0.56709773 0.50593098 -0.0066568538 1.2020191 -330.29762 0 297500 -330.29762 -330.29762 -0.59142758 -0.68416981 -0.12504392 -0.96506901 -330.29762 0 297581 -330.29762 -330.29762 0.045293679 0.050642273 0.030623861 0.054614904 -330.29762 0 Loop time of 0.291729 on 1 procs for 367 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 = -330.290719323 -330.297616148 -330.297616148 Force two-norm initial, final = 1.28559 0.00014571 Force max component initial, final = 1.21832 6.76351e-05 Final line search alpha, max atom move = 1 6.76351e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23047 | 0.23047 | 0.23047 | 0.0 | 79.00 Neigh | 0.02686 | 0.02686 | 0.02686 | 0.0 | 9.21 Comm | 0.0092559 | 0.0092559 | 0.0092559 | 0.0 | 3.17 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.11 Other | | 0.02477 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297581 -330.21725 -330.21725 435.85801 108.54092 30.942447 1168.0907 -330.21725 0 297600 -330.22569 -330.22569 41.707232 28.987573 69.431989 26.702134 -330.22569 0 297700 -330.22649 -330.22649 0.61398802 -5.7921682 11.863038 -4.228906 -330.22649 0 297800 -330.2265 -330.2265 -1.0812873 -2.4579609 -0.73687457 -0.049026432 -330.2265 0 297900 -330.2265 -330.2265 -0.48933906 0.12404728 0.32712832 -1.9191928 -330.2265 0 298000 -330.2265 -330.2265 0.012510618 -0.0079251359 0.02028397 0.025173018 -330.2265 0 298100 -330.2265 -330.2265 0.00036257796 -0.0012611698 0.0011529445 0.0011959591 -330.2265 0 298200 -330.2265 -330.2265 0.00030541885 -0.00010350235 0.00021536986 0.00080438903 -330.2265 0 298300 -330.2265 -330.2265 4.9810083e-06 1.7168702e-05 -8.3182797e-06 6.0926022e-06 -330.2265 0 298400 -330.2265 -330.2265 3.2009046e-08 2.9881848e-08 3.4484456e-08 3.1660835e-08 -330.2265 0 298472 -330.2265 -330.2265 3.0865009e-09 2.9317379e-09 2.7517609e-09 3.5760038e-09 -330.2265 0 Loop time of 0.657322 on 1 procs for 891 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 = -330.217253756 -330.226496612 -330.226496612 Force two-norm initial, final = 1.51104 8.45357e-12 Force max component initial, final = 1.44725 4.42961e-12 Final line search alpha, max atom move = 1 4.42961e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55311 | 0.55311 | 0.55311 | 0.0 | 84.15 Neigh | 0.025676 | 0.025676 | 0.025676 | 0.0 | 3.91 Comm | 0.019603 | 0.019603 | 0.019603 | 0.0 | 2.98 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.11 Other | | 0.05805 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 298472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298472 -330.13655 -330.13655 438.86986 34.35433 43.84062 1238.4146 -330.13655 0 298500 -330.14618 -330.14618 -19.100549 -54.531417 -6.5282073 3.7579761 -330.14618 0 298600 -330.14656 -330.14656 -36.760227 -50.003694 -32.205742 -28.071246 -330.14656 0 298700 -330.14658 -330.14658 -0.26748048 -0.15458286 -0.37803457 -0.26982402 -330.14658 0 298800 -330.14658 -330.14658 0.18899979 0.070460736 0.39962722 0.096911406 -330.14658 0 298900 -330.14658 -330.14658 0.1286003 0.12555639 0.18106407 0.079180437 -330.14658 0 299000 -330.14658 -330.14658 0.12781334 0.065628283 0.25542635 0.062385397 -330.14658 0 299100 -330.14658 -330.14658 0.092665828 -0.082351567 0.1257892 0.23455986 -330.14658 0 299200 -330.14658 -330.14658 0.009174208 0.019742288 -0.011135207 0.018915543 -330.14658 0 299215 -330.14658 -330.14658 -0.013025367 -0.024137383 -0.0043089867 -0.010629731 -330.14658 0 Loop time of 0.570642 on 1 procs for 743 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136551879 -330.146576192 -330.146576192 Force two-norm initial, final = 1.59616 6.08141e-05 Force max component initial, final = 1.53485 2.99319e-05 Final line search alpha, max atom move = 1 2.99319e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46985 | 0.46985 | 0.46985 | 0.0 | 82.34 Neigh | 0.03259 | 0.03259 | 0.03259 | 0.0 | 5.71 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 3.05 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.05 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 299215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299215 -330.05453 -330.05453 422.70213 -19.871108 49.524832 1238.4527 -330.05453 0 299300 -330.06415 -330.06415 -8.1818297 -3.3988679 -15.642724 -5.5038971 -330.06415 0 299400 -330.06424 -330.06424 -1.1358702 -2.7481427 0.78799244 -1.4474602 -330.06424 0 299500 -330.06424 -330.06424 0.28024151 0.27246428 0.071098611 0.49716163 -330.06424 0 299600 -330.06424 -330.06424 -0.012992426 -0.0025572915 -0.026571075 -0.0098489112 -330.06424 0 299700 -330.06424 -330.06424 -3.1068692e-05 -6.240848e-05 7.49288e-05 -0.0001057264 -330.06424 0 299734 -330.06424 -330.06424 -1.2688674e-05 -9.2439784e-06 -7.1757579e-06 -2.1646287e-05 -330.06424 0 Loop time of 0.403501 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 = -330.054529594 -330.064240033 -330.064240033 Force two-norm initial, final = 1.59503 6.25055e-08 Force max component initial, final = 1.53538 2.68301e-08 Final line search alpha, max atom move = 1 2.68301e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32352 | 0.32352 | 0.32352 | 0.0 | 80.18 Neigh | 0.032222 | 0.032222 | 0.032222 | 0.0 | 7.99 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 3.19 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.03431 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299734 -329.97607 -329.97607 399.66065 -44.014284 53.06344 1189.9328 -329.97607 0 299800 -329.98463 -329.98463 -30.733911 -16.638241 -74.540958 -1.0225319 -329.98463 0 299900 -329.98475 -329.98475 -2.2111726 -1.0851472 -1.7756163 -3.7727543 -329.98475 0 300000 -329.98476 -329.98476 -2.6644192 -3.8816199 1.0223052 -5.1339429 -329.98476 0 300100 -329.98477 -329.98477 0.95573972 1.0624291 1.1106986 0.69409148 -329.98477 0 300200 -329.98477 -329.98477 0.83371074 0.78593819 1.3766512 0.33854286 -329.98477 0 300300 -329.98477 -329.98477 0.035930578 0.14336435 0.025558742 -0.061131357 -329.98477 0 300400 -329.98477 -329.98477 0.0038625501 -0.032400057 0.010174028 0.033813679 -329.98477 0 300430 -329.98477 -329.98477 0.035875089 0.05841401 0.029822106 0.019389151 -329.98477 0 Loop time of 0.531669 on 1 procs for 696 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 = -329.97606664 -329.984770685 -329.984770685 Force two-norm initial, final = 1.53226 9.13338e-05 Force max component initial, final = 1.47569 7.24809e-05 Final line search alpha, max atom move = 1 7.24809e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.433 | 0.433 | 0.433 | 0.0 | 81.44 Neigh | 0.035699 | 0.035699 | 0.035699 | 0.0 | 6.71 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 3.11 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.11 Other | | 0.04573 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 97 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 : 300430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300430 -329.90494 -329.90494 369.26626 -46.974045 54.007309 1100.7655 -329.90494 0 300500 -329.91212 -329.91212 8.1242575 21.124985 6.016816 -2.7690287 -329.91212 0 300600 -329.9122 -329.9122 4.941821 7.1462898 5.8151462 1.864027 -329.9122 0 300700 -329.9122 -329.9122 -0.52714305 -0.11929929 -1.2855479 -0.17658192 -329.9122 0 300800 -329.9122 -329.9122 0.24134092 0.19725571 0.17249595 0.35427109 -329.9122 0 300900 -329.9122 -329.9122 0.014891406 0.00046700531 0.013159738 0.031047475 -329.9122 0 301000 -329.9122 -329.9122 0.0001630636 9.1525607e-05 0.00015208597 0.00024557921 -329.9122 0 301030 -329.9122 -329.9122 1.5388515e-05 0.00010784535 -5.6601127e-05 -5.0786809e-06 -329.9122 0 Loop time of 0.448349 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 = -329.904943343 -329.912203269 -329.912203269 Force two-norm initial, final = 1.4168 1.88052e-07 Force max component initial, final = 1.36553 1.3385e-07 Final line search alpha, max atom move = 1 1.3385e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36415 | 0.36415 | 0.36415 | 0.0 | 81.22 Neigh | 0.03124 | 0.03124 | 0.03124 | 0.0 | 6.97 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 3.12 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.11 Other | | 0.03834 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 301030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301030 -329.84335 -329.84335 324.58897 -49.880348 48.595128 975.05213 -329.84335 0 301100 -329.84886 -329.84886 2.2376526 5.696647 8.3890283 -7.3727176 -329.84886 0 301200 -329.84893 -329.84893 -6.2508838 -4.6721677 -13.72007 -0.36041369 -329.84893 0 301300 -329.84893 -329.84893 -0.55750666 -1.1688241 0.065474666 -0.56917051 -329.84893 0 301400 -329.84893 -329.84893 -0.079757829 -0.055213208 -0.073509576 -0.1105507 -329.84893 0 301500 -329.84893 -329.84893 -0.018144501 -0.018975479 -0.010986092 -0.024471931 -329.84893 0 301600 -329.84893 -329.84893 -0.00067852303 -0.0010501048 -0.0015754656 0.00059000132 -329.84893 0 301700 -329.84893 -329.84893 -0.00079205602 -0.0012209711 -0.0011831106 2.7913648e-05 -329.84893 0 301800 -329.84893 -329.84893 -6.1610011e-08 -8.9947683e-09 -1.0745824e-07 -6.8377024e-08 -329.84893 0 301900 -329.84893 -329.84893 9.0725573e-09 3.0348633e-09 1.5693465e-08 8.4893435e-09 -329.84893 0 301901 -329.84893 -329.84893 -2.2927519e-08 -3.4437531e-08 -1.5056059e-08 -1.9288966e-08 -329.84893 0 Loop time of 0.641327 on 1 procs for 871 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 = -329.843351731 -329.848933811 -329.848933811 Force two-norm initial, final = 1.25463 5.93673e-11 Force max component initial, final = 1.20994 4.27515e-11 Final line search alpha, max atom move = 1 4.27515e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53064 | 0.53064 | 0.53064 | 0.0 | 82.74 Neigh | 0.0341 | 0.0341 | 0.0341 | 0.0 | 5.32 Comm | 0.019585 | 0.019585 | 0.019585 | 0.0 | 3.05 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.11 Other | | 0.05612 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301901 -329.79182 -329.79182 267.63442 -58.313985 38.080179 823.13708 -329.79182 0 302000 -329.79572 -329.79572 0.24153454 -11.886725 -7.5982958 20.209624 -329.79572 0 302100 -329.79574 -329.79574 -0.52749895 -0.13505559 -1.4171284 -0.030312863 -329.79574 0 302200 -329.79574 -329.79574 -0.64121346 -0.19235811 -0.94905624 -0.78222602 -329.79574 0 302300 -329.79574 -329.79574 0.22725325 0.56528897 0.21496651 -0.098495713 -329.79574 0 302400 -329.79574 -329.79574 0.073826684 0.36400707 -0.12377828 -0.018748737 -329.79574 0 302500 -329.79574 -329.79574 0.044047316 0.025706919 0.050110573 0.056324457 -329.79574 0 302600 -329.79574 -329.79574 0.032051028 0.060812836 0.064797354 -0.029457107 -329.79574 0 302700 -329.79574 -329.79574 -1.6335258e-05 -0.00019955301 0.00010042006 5.0127179e-05 -329.79574 0 302800 -329.79574 -329.79574 -5.5539681e-06 -6.1967909e-06 -6.3959998e-06 -4.0691137e-06 -329.79574 0 302900 -329.79574 -329.79574 2.2236405e-08 1.6950814e-08 3.8095497e-08 1.1662903e-08 -329.79574 0 302958 -329.79574 -329.79574 1.7692286e-10 3.1073374e-10 2.5804029e-10 -3.8005458e-11 -329.79574 0 Loop time of 0.776799 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.791818148 -329.795740795 -329.795740795 Force two-norm initial, final = 1.05963 1.89539e-12 Force max component initial, final = 1.02171 5.70957e-13 Final line search alpha, max atom move = 1 5.70957e-13 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64593 | 0.64593 | 0.64593 | 0.0 | 83.15 Neigh | 0.037855 | 0.037855 | 0.037855 | 0.0 | 4.87 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 3.04 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.11 Other | | 0.06834 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302958 -329.75009 -329.75009 209.77341 -57.955163 27.491194 659.78419 -329.75009 0 303000 -329.75253 -329.75253 1.8068315 8.1561217 8.0981393 -10.833767 -329.75253 0 303100 -329.75259 -329.75259 -1.9228436 -1.0884212 -3.8123094 -0.86780031 -329.75259 0 303200 -329.75259 -329.75259 -0.043077501 -0.081953056 -0.44279643 0.39551699 -329.75259 0 303300 -329.75259 -329.75259 0.0016828488 -0.10920024 0.031720474 0.082528313 -329.75259 0 303400 -329.75259 -329.75259 -0.00066206194 -0.00091944667 -0.00025048577 -0.00081625337 -329.75259 0 303500 -329.75259 -329.75259 3.8145239e-05 3.0795943e-05 3.5916614e-05 4.7723158e-05 -329.75259 0 303600 -329.75259 -329.75259 -1.7313746e-06 -5.9672493e-06 2.5830589e-06 -1.8099332e-06 -329.75259 0 303633 -329.75259 -329.75259 -3.6384094e-09 7.8093142e-07 -7.0230461e-07 -8.954204e-08 -329.75259 0 Loop time of 0.518439 on 1 procs for 675 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.750087773 -329.75259195 -329.75259195 Force two-norm initial, final = 0.850017 1.49581e-09 Force max component initial, final = 0.819134 9.6981e-10 Final line search alpha, max atom move = 1 9.6981e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42936 | 0.42936 | 0.42936 | 0.0 | 82.82 Neigh | 0.025412 | 0.025412 | 0.025412 | 0.0 | 4.90 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 3.10 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.11 Other | | 0.0469 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303633 -329.71811 -329.71811 159.22282 -36.980735 19.191779 495.45742 -329.71811 0 303700 -329.71949 -329.71949 -9.215703 -7.6993169 -19.950551 0.0027591953 -329.71949 0 303800 -329.71952 -329.71952 1.3851951 -0.41563848 2.0403376 2.5308861 -329.71952 0 303900 -329.71952 -329.71952 1.205065 0.89029788 2.5091461 0.21575113 -329.71952 0 304000 -329.71952 -329.71952 0.086848951 0.12136505 0.12837256 0.010809236 -329.71952 0 304055 -329.71952 -329.71952 0.002454395 0.0016904346 0.0040545854 0.0016181649 -329.71952 0 Loop time of 0.392262 on 1 procs for 422 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 = -329.718106636 -329.719523097 -329.719523097 Force two-norm initial, final = 0.637596 1.6084e-05 Force max component initial, final = 0.61523 5.03543e-06 Final line search alpha, max atom move = 1 5.03543e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30599 | 0.30599 | 0.30599 | 0.0 | 78.01 Neigh | 0.043281 | 0.043281 | 0.043281 | 0.0 | 11.03 Comm | 0.012139 | 0.012139 | 0.012139 | 0.0 | 3.09 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.10 Other | | 0.03037 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 109 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 : 304055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304055 -329.69637 -329.69637 113.52961 -3.8456462 12.539142 331.89533 -329.69637 0 304100 -329.69699 -329.69699 19.182355 7.3185317 34.760544 15.46799 -329.69699 0 304200 -329.69702 -329.69702 -0.83928528 -0.72018434 -0.8363254 -0.9613461 -329.69702 0 304300 -329.69702 -329.69702 -0.027693293 0.36547586 -0.11467198 -0.33388376 -329.69702 0 304400 -329.69702 -329.69702 0.0013739431 0.0026098992 0.0014605543 5.1375841e-05 -329.69702 0 304459 -329.69702 -329.69702 -2.3286719e-07 5.677703e-07 5.9901583e-07 -1.8653877e-06 -329.69702 0 Loop time of 0.438977 on 1 procs for 404 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 = -329.69637103 -329.697018063 -329.697018063 Force two-norm initial, final = 0.426177 2.70852e-08 Force max component initial, final = 0.412185 6.58091e-09 Final line search alpha, max atom move = 1 6.58091e-09 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32284 | 0.32284 | 0.32284 | 0.0 | 73.54 Neigh | 0.05957 | 0.05957 | 0.05957 | 0.0 | 13.57 Comm | 0.019571 | 0.019571 | 0.019571 | 0.0 | 4.46 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.08 Other | | 0.03657 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304459 -329.68561 -329.68561 60.888449 12.760835 6.1054118 163.7991 -329.68561 0 304500 -329.68578 -329.68578 2.5682159 5.0651495 -2.0886623 4.7281606 -329.68578 0 304600 -329.68578 -329.68578 0.3148994 0.6097998 0.26567159 0.069226797 -329.68578 0 304700 -329.68578 -329.68578 0.93853798 0.5488082 0.71061993 1.5561858 -329.68578 0 304800 -329.68578 -329.68578 0.074021572 0.091282994 0.12038066 0.01040106 -329.68578 0 304900 -329.68578 -329.68578 7.2699025e-05 0.00011418137 3.6000858e-05 6.7914842e-05 -329.68578 0 304982 -329.68578 -329.68578 1.35508e-06 1.1146293e-06 8.8722187e-07 2.0633889e-06 -329.68578 0 Loop time of 0.400461 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.685613075 -329.68578338 -329.68578338 Force two-norm initial, final = 0.211378 3.12572e-09 Force max component initial, final = 0.203445 2.5628e-09 Final line search alpha, max atom move = 1 2.5628e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34203 | 0.34203 | 0.34203 | 0.0 | 85.41 Neigh | 0.0084503 | 0.0084503 | 0.0084503 | 0.0 | 2.11 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 2.98 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.12 Other | | 0.03748 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 25 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 : 304982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304982 -329.68622 -329.68622 -3.3011643 0.016362079 -0.57280181 -9.3470532 -329.68622 0 305000 -329.68624 -329.68624 -0.56214705 -2.2264729 2.0453877 -1.505356 -329.68624 0 305100 -329.68624 -329.68624 0.67659142 0.50209487 -0.067237306 1.5949167 -329.68624 0 305200 -329.68624 -329.68624 0.061848327 -0.02507096 0.10774739 0.10286856 -329.68624 0 305300 -329.68624 -329.68624 0.14164492 0.19385161 0.053509582 0.17757358 -329.68624 0 305400 -329.68624 -329.68624 -0.0013533179 0.0022050008 -0.0026465159 -0.0036184387 -329.68624 0 305500 -329.68624 -329.68624 3.0500621e-05 1.9232724e-05 0.00013082075 -5.8551614e-05 -329.68624 0 305600 -329.68624 -329.68624 3.6011655e-05 4.0938142e-05 3.3525677e-05 3.3571146e-05 -329.68624 0 305700 -329.68624 -329.68624 -2.4822865e-07 -4.1270976e-07 -9.6869089e-08 -2.351071e-07 -329.68624 0 305800 -329.68624 -329.68624 3.1694312e-08 3.171233e-08 2.2507034e-08 4.0863571e-08 -329.68624 0 Loop time of 0.591609 on 1 procs for 818 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 = -329.686223465 -329.686237936 -329.686237936 Force two-norm initial, final = 0.0196556 7.04769e-11 Force max component initial, final = 0.01161 5.07569e-11 Final line search alpha, max atom move = 1 5.07569e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51338 | 0.51338 | 0.51338 | 0.0 | 86.78 Neigh | 0.0038068 | 0.0038068 | 0.0038068 | 0.0 | 0.64 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 2.88 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.05658 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 305800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305800 -329.69813 -329.69813 -64.706078 -11.405499 -6.7556528 -175.95708 -329.69813 0 305900 -329.69833 -329.69833 -0.49849083 -0.22977827 1.7842227 -3.049917 -329.69833 0 306000 -329.69833 -329.69833 -0.24989255 0.86623745 -0.78824154 -0.82767356 -329.69833 0 306100 -329.69833 -329.69833 -0.52429692 -0.71970048 -0.40280452 -0.45038577 -329.69833 0 306200 -329.69833 -329.69833 0.012383226 0.023094058 -0.014284413 0.028340032 -329.69833 0 306300 -329.69833 -329.69833 0.00021583047 -1.5343417e-05 0.00045181915 0.00021101567 -329.69833 0 306400 -329.69833 -329.69833 1.2875338e-05 2.8889477e-05 -2.619417e-05 3.5930708e-05 -329.69833 0 306500 -329.69833 -329.69833 3.7719092e-06 1.8484186e-06 5.9579534e-06 3.5093558e-06 -329.69833 0 306600 -329.69833 -329.69833 -7.842241e-10 -3.2337184e-09 1.8866268e-08 -1.7985222e-08 -329.69833 0 Loop time of 0.617566 on 1 procs for 800 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 = -329.698128632 -329.698329808 -329.698329808 Force two-norm initial, final = 0.22686 4.41519e-11 Force max component initial, final = 0.218557 2.34322e-11 Final line search alpha, max atom move = 1 2.34322e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50897 | 0.50897 | 0.50897 | 0.0 | 82.42 Neigh | 0.024935 | 0.024935 | 0.024935 | 0.0 | 4.04 Comm | 0.016984 | 0.016984 | 0.016984 | 0.0 | 2.75 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.12 Other | | 0.06584 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 306600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306600 -329.72087 -329.72087 -111.04267 5.9643969 -11.845268 -327.24715 -329.72087 0 306700 -329.72154 -329.72154 -0.55206997 -2.1679334 -1.1460651 1.6577886 -329.72154 0 306800 -329.72154 -329.72154 1.4392699 0.22151047 0.86072548 3.2355736 -329.72154 0 306900 -329.72154 -329.72154 -1.0499572 -1.2862509 -0.95524229 -0.90837841 -329.72154 0 307000 -329.72154 -329.72154 0.25525301 0.3738252 -0.0092739287 0.40120776 -329.72154 0 307100 -329.72154 -329.72154 0.0011727726 -0.010970127 -0.0120908 0.026579245 -329.72154 0 307200 -329.72154 -329.72154 9.0113526e-05 8.8624943e-05 0.00010867192 7.3043712e-05 -329.72154 0 307214 -329.72154 -329.72154 7.5663092e-06 -1.3185628e-05 8.9142839e-05 -5.3258284e-05 -329.72154 0 Loop time of 0.607489 on 1 procs for 614 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 = -329.720867939 -329.721544726 -329.721544726 Force two-norm initial, final = 0.420506 1.58948e-07 Force max component initial, final = 0.40645 1.10706e-07 Final line search alpha, max atom move = 1 1.10706e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50106 | 0.50106 | 0.50106 | 0.0 | 82.48 Neigh | 0.021666 | 0.021666 | 0.021666 | 0.0 | 3.57 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 4.37 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05757 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 307214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307214 -329.75376 -329.75376 -149.68155 36.111717 -16.623355 -468.53302 -329.75376 0 307300 -329.75515 -329.75515 -16.28954 -7.4395637 -24.763484 -16.665572 -329.75515 0 307400 -329.75516 -329.75516 -1.1503614 -0.95175168 -1.1108055 -1.388527 -329.75516 0 307500 -329.75516 -329.75516 -0.23358085 -0.10009542 -0.081666905 -0.51898023 -329.75516 0 307600 -329.75516 -329.75516 0.14779149 0.22589953 0.12965819 0.087816743 -329.75516 0 307700 -329.75516 -329.75516 0.0059582189 -0.063801223 -0.0057647301 0.08744061 -329.75516 0 307800 -329.75516 -329.75516 0.04262134 -0.03866013 0.061210567 0.10531358 -329.75516 0 307900 -329.75516 -329.75516 -0.0054454194 -0.030350134 0.0002895825 0.013724293 -329.75516 0 308000 -329.75516 -329.75516 1.1859435e-05 -8.2283623e-06 3.7928914e-05 5.8777546e-06 -329.75516 0 308100 -329.75516 -329.75516 -3.7372154e-07 -8.854404e-07 1.5049003e-07 -3.8621425e-07 -329.75516 0 308200 -329.75516 -329.75516 -4.1907838e-08 -3.7869957e-08 -4.0184821e-08 -4.7668735e-08 -329.75516 0 308256 -329.75516 -329.75516 -1.5223424e-09 -1.8138935e-09 -2.5893837e-09 -1.6375005e-10 -329.75516 0 Loop time of 0.856728 on 1 procs for 1042 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.75375591 -329.755162587 -329.755162587 Force two-norm initial, final = 0.603395 6.08299e-12 Force max component initial, final = 0.581873 3.21533e-12 Final line search alpha, max atom move = 1 3.21533e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73985 | 0.73985 | 0.73985 | 0.0 | 86.36 Neigh | 0.024547 | 0.024547 | 0.024547 | 0.0 | 2.87 Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.65 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.11 Other | | 0.06854 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308256 -329.79641 -329.79641 -193.52876 51.156963 -22.84946 -608.89378 -329.79641 0 308300 -329.79876 -329.79876 -7.6967065 -29.036031 19.798127 -13.852215 -329.79876 0 308400 -329.79884 -329.79884 0.012723167 -0.70924821 0.55653349 0.19088423 -329.79884 0 308500 -329.79884 -329.79884 0.21862851 0.23904788 0.24030577 0.17653188 -329.79884 0 308600 -329.79884 -329.79884 0.0034495705 0.0093964936 0.0037436877 -0.0027914698 -329.79884 0 308700 -329.79884 -329.79884 1.5435705e-05 0.00028917581 -0.00020716348 -3.5705217e-05 -329.79884 0 308800 -329.79884 -329.79884 2.7917489e-07 3.6664427e-07 3.3279802e-07 1.3808237e-07 -329.79884 0 308900 -329.79884 -329.79884 1.9281435e-08 2.4992407e-08 1.4644009e-08 1.820789e-08 -329.79884 0 308943 -329.79884 -329.79884 -5.8284365e-09 -2.7887072e-09 9.02063e-09 -2.3717232e-08 -329.79884 0 Loop time of 0.628137 on 1 procs for 687 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 = -329.796414989 -329.798840074 -329.798840074 Force two-norm initial, final = 0.784337 3.2536e-11 Force max component initial, final = 0.756084 2.94531e-11 Final line search alpha, max atom move = 1 2.94531e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5233 | 0.5233 | 0.5233 | 0.0 | 83.31 Neigh | 0.023866 | 0.023866 | 0.023866 | 0.0 | 3.80 Comm | 0.032188 | 0.032188 | 0.032188 | 0.0 | 5.12 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.10 Other | | 0.04802 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 308943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308943 -329.84908 -329.84908 -245.48989 44.766983 -31.66242 -749.57425 -329.84908 0 309000 -329.85278 -329.85278 12.307538 23.67608 1.5906521 11.655881 -329.85278 0 309100 -329.85284 -329.85284 -0.26199864 -0.34065368 -0.8934873 0.44814507 -329.85284 0 309200 -329.85284 -329.85284 0.1722178 0.50250549 0.19059982 -0.1764519 -329.85284 0 309300 -329.85284 -329.85284 -1.7590568 -1.7329918 -1.4470554 -2.0971231 -329.85284 0 309400 -329.85284 -329.85284 -0.0021197372 0.0069922059 -0.0023308679 -0.01102055 -329.85284 0 309500 -329.85284 -329.85284 0.032468749 0.010502477 0.038501072 0.048402698 -329.85284 0 309524 -329.85284 -329.85284 0.0023256775 0.0055112254 0.0024931022 -0.001027295 -329.85284 0 Loop time of 0.460541 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.84908377 -329.852844269 -329.852844269 Force two-norm initial, final = 0.963791 1.02591e-05 Force max component initial, final = 0.930604 6.83989e-06 Final line search alpha, max atom move = 1 6.83989e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36375 | 0.36375 | 0.36375 | 0.0 | 78.98 Neigh | 0.041007 | 0.041007 | 0.041007 | 0.0 | 8.90 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 3.27 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.11 Other | | 0.04011 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 309524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309524 -329.91229 -329.91229 -296.85524 30.959482 -41.198411 -880.3268 -329.91229 0 309600 -329.91759 -329.91759 -2.3076441 0.2057798 -5.0054622 -2.1232498 -329.91759 0 309700 -329.91761 -329.91761 3.4650215 4.2617626 3.2572651 2.8760368 -329.91761 0 309800 -329.91761 -329.91761 -0.54151119 -0.21879084 0.85504568 -2.2607884 -329.91761 0 309900 -329.91761 -329.91761 0.011580775 0.043280445 0.061374256 -0.069912375 -329.91761 0 310000 -329.91761 -329.91761 0.046088043 -0.0083710493 0.078508101 0.068127078 -329.91761 0 310100 -329.91761 -329.91761 0.0025813869 0.0029965852 0.0026515379 0.0020960377 -329.91761 0 310200 -329.91761 -329.91761 0.0008471466 -0.0016608681 -0.0010172853 0.0052195932 -329.91761 0 310300 -329.91761 -329.91761 -5.7865587e-08 3.5821933e-07 -3.5091989e-06 2.9773828e-06 -329.91761 0 310349 -329.91761 -329.91761 -5.7192442e-09 9.3651915e-09 -1.986904e-08 -6.6538838e-09 -329.91761 0 Loop time of 0.74669 on 1 procs for 825 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 = -329.912286094 -329.917610764 -329.917610764 Force two-norm initial, final = 1.13071 5.35203e-11 Force max component initial, final = 1.09268 2.46551e-11 Final line search alpha, max atom move = 1 2.46551e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59427 | 0.59427 | 0.59427 | 0.0 | 79.59 Neigh | 0.047587 | 0.047587 | 0.047587 | 0.0 | 6.37 Comm | 0.019983 | 0.019983 | 0.019983 | 0.0 | 2.68 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.10 Other | | 0.08391 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310349 -329.98579 -329.98579 -333.49574 27.088283 -46.659048 -980.91646 -329.98579 0 310400 -329.9925 -329.9925 36.423571 45.48378 -23.673565 87.4605 -329.9925 0 310500 -329.99263 -329.99263 0.76656377 5.1486417 -1.4849578 -1.3639926 -329.99263 0 310600 -329.99263 -329.99263 0.15946786 -0.56673564 0.40516621 0.63997301 -329.99263 0 310700 -329.99263 -329.99263 -0.013212266 -0.0080383824 -0.014786837 -0.016811579 -329.99263 0 310800 -329.99263 -329.99263 1.6035129e-05 0.00070444255 0.00052040813 -0.0011767453 -329.99263 0 310842 -329.99263 -329.99263 0.00037082677 -0.00054426679 0.0010318031 0.00062494397 -329.99263 0 Loop time of 0.397821 on 1 procs for 493 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.985787974 -329.992628697 -329.992628697 Force two-norm initial, final = 1.26017 1.64589e-06 Force max component initial, final = 1.2172 1.27996e-06 Final line search alpha, max atom move = 1 1.27996e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31128 | 0.31128 | 0.31128 | 0.0 | 78.25 Neigh | 0.038071 | 0.038071 | 0.038071 | 0.0 | 9.57 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 3.33 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.04 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.12 Other | | 0.03463 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310842 -330.06739 -330.06739 -350.0728 30.425718 -46.380454 -1034.2637 -330.06739 0 310900 -330.07524 -330.07524 19.866388 27.069285 0.6774062 31.852474 -330.07524 0 311000 -330.07537 -330.07537 -0.89968348 -0.53543771 -1.0029513 -1.1606614 -330.07537 0 311100 -330.07537 -330.07537 0.28133249 0.56665284 0.15297957 0.12436505 -330.07537 0 311200 -330.07537 -330.07537 -0.034638219 -0.31593303 0.88373371 -0.67171534 -330.07537 0 311300 -330.07537 -330.07537 0.015223569 -0.071440822 0.077315323 0.039796205 -330.07537 0 311400 -330.07537 -330.07537 -0.04165188 -0.053881887 -0.03518675 -0.035887003 -330.07537 0 311500 -330.07537 -330.07537 -0.00066173137 -0.0049525916 -0.0053921693 0.0083595668 -330.07537 0 311600 -330.07537 -330.07537 -1.7473942e-05 -3.1864506e-05 -5.2025684e-06 -1.5354751e-05 -330.07537 0 311637 -330.07537 -330.07537 1.9051069e-06 5.6679364e-06 -1.9755072e-06 2.0228916e-06 -330.07537 0 Loop time of 0.737796 on 1 procs for 795 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 = -330.067387123 -330.075370859 -330.075370859 Force two-norm initial, final = 1.33019 8.11455e-09 Force max component initial, final = 1.283 7.02725e-09 Final line search alpha, max atom move = 1 7.02725e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59066 | 0.59066 | 0.59066 | 0.0 | 80.06 Neigh | 0.03294 | 0.03294 | 0.03294 | 0.0 | 4.46 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 2.54 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.09463 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 311637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311637 -330.15271 -330.15271 -353.55394 20.047876 -43.567756 -1037.1419 -330.15271 0 311700 -330.16111 -330.16111 -14.765319 -27.309963 14.578118 -31.564112 -330.16111 0 311800 -330.16127 -330.16127 -5.9526089 -10.351377 -5.622716 -1.8837337 -330.16127 0 311900 -330.16128 -330.16128 -2.4846849 -1.8178369 -3.9903994 -1.6458183 -330.16128 0 312000 -330.16128 -330.16128 -0.042645691 0.058366007 -0.81219339 0.62589031 -330.16128 0 312100 -330.16128 -330.16128 0.14005461 0.15730743 0.17044068 0.092415706 -330.16128 0 312200 -330.16128 -330.16128 0.034215338 -0.039302785 0.084187187 0.057761611 -330.16128 0 312238 -330.16128 -330.16128 0.010407212 -0.0036276791 0.014870145 0.019979169 -330.16128 0 Loop time of 0.514223 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 = -330.15271411 -330.161278823 -330.161278823 Force two-norm initial, final = 1.33582 6.14901e-05 Force max component initial, final = 1.28616 2.47819e-05 Final line search alpha, max atom move = 1 2.47819e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39917 | 0.39917 | 0.39917 | 0.0 | 77.62 Neigh | 0.051996 | 0.051996 | 0.051996 | 0.0 | 10.11 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 3.33 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.11 Other | | 0.04526 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 142 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 : 312238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312238 -330.23597 -330.23597 -347.47468 -14.198499 -38.955172 -989.27037 -330.23597 0 312300 -330.24421 -330.24421 22.481427 4.5543958 54.902333 7.9875527 -330.24421 0 312400 -330.24438 -330.24438 -2.81357 -0.20975322 -6.1619397 -2.0690172 -330.24438 0 312500 -330.24438 -330.24438 -0.81294632 -2.3457149 -1.0584293 0.96530526 -330.24438 0 312600 -330.24438 -330.24438 0.041458678 0.32798033 0.14782497 -0.35142927 -330.24438 0 312700 -330.24438 -330.24438 0.0039692184 0.0018470467 0.016615683 -0.0065550744 -330.24438 0 312800 -330.24438 -330.24438 -0.0025458983 -0.0019232415 -0.0033572862 -0.0023571671 -330.24438 0 312900 -330.24438 -330.24438 3.0438991e-05 3.361884e-05 2.0780852e-06 5.5620048e-05 -330.24438 0 313000 -330.24438 -330.24438 -1.2383607e-07 6.7306788e-07 -8.1988125e-07 -2.2469486e-07 -330.24438 0 313013 -330.24438 -330.24438 -1.7092404e-09 -1.1894592e-09 -8.4028448e-09 4.4645827e-09 -330.24438 0 Loop time of 0.659716 on 1 procs for 775 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 = -330.235967566 -330.244384513 -330.244384513 Force two-norm initial, final = 1.27629 6.73294e-11 Force max component initial, final = 1.22642 2.06463e-11 Final line search alpha, max atom move = 1 2.06463e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52415 | 0.52415 | 0.52415 | 0.0 | 79.45 Neigh | 0.046007 | 0.046007 | 0.046007 | 0.0 | 6.97 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 2.96 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.10 Other | | 0.06921 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 126 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 : 313013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313013 -330.31041 -330.31041 -322.67435 -62.81987 -28.212262 -876.99092 -330.31041 0 313100 -330.31759 -330.31759 7.0716124 0.7423363 11.476532 8.995969 -330.31759 0 313200 -330.31766 -330.31766 -0.25086994 -0.80642283 0.24296719 -0.18915418 -330.31766 0 313300 -330.31766 -330.31766 -0.21715158 -0.45081646 -0.091003468 -0.10963482 -330.31766 0 313400 -330.31766 -330.31766 0.039320082 0.10073538 0.50661939 -0.48939453 -330.31766 0 313500 -330.31766 -330.31766 0.043493732 0.013450794 0.119424 -0.0023935994 -330.31766 0 313600 -330.31766 -330.31766 9.2623304e-05 0.0025866413 -0.00078294023 -0.0015258312 -330.31766 0 313700 -330.31766 -330.31766 -1.5365697e-05 0.0001219001 -0.00035781492 0.00018981773 -330.31766 0 313800 -330.31766 -330.31766 -4.4071534e-08 -2.4486232e-08 -7.5656949e-08 -3.2071421e-08 -330.31766 0 313859 -330.31766 -330.31766 1.6080208e-08 1.6757853e-08 2.2236781e-08 9.2459902e-09 -330.31766 0 Loop time of 0.755814 on 1 procs for 846 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 = -330.310410714 -330.317661816 -330.317661816 Force two-norm initial, final = 1.13555 4.40982e-11 Force max component initial, final = 1.0869 2.7551e-11 Final line search alpha, max atom move = 1 2.7551e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58875 | 0.58875 | 0.58875 | 0.0 | 77.90 Neigh | 0.041319 | 0.041319 | 0.041319 | 0.0 | 5.47 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 2.68 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.1045 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 313859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313859 -330.36857 -330.36857 -258.03986 -102.12638 -3.5636776 -668.42951 -330.36857 0 313900 -330.37313 -330.37313 -13.863334 -37.044622 -38.635661 34.090282 -330.37313 0 314000 -330.37336 -330.37336 -6.7393942 -7.8248887 3.630763 -16.024057 -330.37336 0 314100 -330.37336 -330.37336 0.27244474 -0.97382573 -1.9848561 3.7760161 -330.37336 0 314200 -330.37336 -330.37336 0.35187625 0.5023948 0.29383499 0.25939897 -330.37336 0 314300 -330.37336 -330.37336 5.1973455e-05 -2.6092061e-05 -0.00064987536 0.00083188779 -330.37336 0 314400 -330.37336 -330.37336 3.3132141e-07 3.7385551e-07 2.9661996e-07 3.2348877e-07 -330.37336 0 314500 -330.37336 -330.37336 -2.9565481e-09 1.3877931e-09 8.4553464e-09 -1.8712784e-08 -330.37336 0 314516 -330.37336 -330.37336 -1.1700663e-09 -2.6532671e-09 -2.7363574e-09 1.8794255e-09 -330.37336 0 Loop time of 0.59265 on 1 procs for 657 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 = -330.368569015 -330.373362265 -330.373362265 Force two-norm initial, final = 0.873769 6.79322e-12 Force max component initial, final = 0.828188 3.38932e-12 Final line search alpha, max atom move = 1 3.38932e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49634 | 0.49634 | 0.49634 | 0.0 | 83.75 Neigh | 0.036265 | 0.036265 | 0.036265 | 0.0 | 6.12 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 2.67 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.10 Other | | 0.04352 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 314516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314516 -330.40345 -330.40345 -138.52958 -108.81326 38.123284 -344.89878 -330.40345 0 314600 -330.40499 -330.40499 -8.3771364 -24.011353 6.927704 -8.0477603 -330.40499 0 314700 -330.40501 -330.40501 0.1275757 1.7353781 -3.131846 1.779195 -330.40501 0 314800 -330.40501 -330.40501 -1.3632577 -0.76351419 -0.33069022 -2.9955686 -330.40501 0 314900 -330.40501 -330.40501 0.10452487 0.27768144 0.1324217 -0.096528517 -330.40501 0 315000 -330.40501 -330.40501 0.0067505186 -0.004075429 0.008149853 0.016177132 -330.40501 0 315100 -330.40501 -330.40501 -0.0046217897 -0.0032291721 -0.0058378715 -0.0047983255 -330.40501 0 315162 -330.40501 -330.40501 -6.2231099e-06 0.00025872819 -1.4761862e-05 -0.00026263566 -330.40501 0 Loop time of 0.500208 on 1 procs for 646 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.403452244 -330.405012803 -330.405012803 Force two-norm initial, final = 0.47057 4.61512e-07 Force max component initial, final = 0.427229 3.25361e-07 Final line search alpha, max atom move = 1 3.25361e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41255 | 0.41255 | 0.41255 | 0.0 | 82.47 Neigh | 0.024817 | 0.024817 | 0.024817 | 0.0 | 4.96 Comm | 0.015827 | 0.015827 | 0.015827 | 0.0 | 3.16 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.12 Other | | 0.0463 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 315162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315162 -330.41067 -330.41067 34.228756 -86.686927 102.24724 87.125952 -330.41067 0 315200 -330.41089 -330.41089 -2.0953875 0.031123998 2.8755616 -9.1928481 -330.41089 0 315300 -330.4109 -330.4109 -2.4409465 -1.66875 -2.7841116 -2.8699779 -330.4109 0 315400 -330.4109 -330.4109 -0.95816554 -0.25759919 -1.5417641 -1.0751333 -330.4109 0 315500 -330.4109 -330.4109 -0.33766835 -0.8573517 0.25819098 -0.41384433 -330.4109 0 315600 -330.4109 -330.4109 -0.0972674 0.30391795 -0.31358084 -0.28213931 -330.4109 0 315700 -330.4109 -330.4109 0.10450332 0.061132313 0.1723537 0.080023943 -330.4109 0 315800 -330.4109 -330.4109 0.006368056 -0.012897244 4.8748514e-05 0.031952664 -330.4109 0 315900 -330.4109 -330.4109 8.8493298e-05 -0.00027306751 0.0016059507 -0.0010674033 -330.4109 0 315918 -330.4109 -330.4109 3.3094573e-05 0.00016677401 -0.00057154752 0.00050405724 -330.4109 0 Loop time of 0.539664 on 1 procs for 756 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 = -330.410672866 -330.410902929 -330.410902929 Force two-norm initial, final = 0.205913 2.2569e-06 Force max component initial, final = 0.126636 7.07811e-07 Final line search alpha, max atom move = 1 7.07811e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46073 | 0.46073 | 0.46073 | 0.0 | 85.37 Neigh | 0.011932 | 0.011932 | 0.011932 | 0.0 | 2.21 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 2.99 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.0501 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 315918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315918 -330.39098 -330.39098 176.69506 -90.596109 162.75522 457.92606 -330.39098 0 316000 -330.39271 -330.39271 -5.4746384 -4.9959153 -5.1389451 -6.2890547 -330.39271 0 316100 -330.39272 -330.39272 -0.10448234 0.57959973 -0.28196883 -0.61107792 -330.39272 0 316200 -330.39272 -330.39272 0.011896448 -0.084918893 0.041567652 0.079040584 -330.39272 0 316300 -330.39272 -330.39272 -0.032880296 0.087834798 -0.028714157 -0.15776153 -330.39272 0 316400 -330.39272 -330.39272 -0.0030481331 -0.0031825878 -0.0042902202 -0.0016715912 -330.39272 0 316500 -330.39272 -330.39272 -2.4904457e-06 -3.6159604e-06 -9.4814502e-06 5.6260736e-06 -330.39272 0 316600 -330.39272 -330.39272 -4.4161234e-07 -5.3475739e-07 -3.7436321e-07 -4.1571642e-07 -330.39272 0 316629 -330.39272 -330.39272 -2.4984889e-07 -3.0796281e-07 -3.0486671e-07 -1.3671714e-07 -330.39272 0 Loop time of 0.594813 on 1 procs for 711 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 = -330.390978607 -330.392721877 -330.392721877 Force two-norm initial, final = 0.634921 5.64183e-10 Force max component initial, final = 0.567171 3.81575e-10 Final line search alpha, max atom move = 1 3.81575e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49878 | 0.49878 | 0.49878 | 0.0 | 83.86 Neigh | 0.02129 | 0.02129 | 0.02129 | 0.0 | 3.58 Comm | 0.020796 | 0.020796 | 0.020796 | 0.0 | 3.50 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.12 Other | | 0.05313 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 316629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316629 -330.35268 -330.35268 239.68908 -117.33279 187.56068 648.83935 -330.35268 0 316700 -330.35589 -330.35589 18.315518 34.355845 16.504119 4.0865888 -330.35589 0 316800 -330.35592 -330.35592 0.31212785 0.49330447 0.2509732 0.19210587 -330.35592 0 316900 -330.35592 -330.35592 0.62649266 1.3654669 0.29867362 0.21533749 -330.35592 0 317000 -330.35592 -330.35592 0.015624434 -0.14012397 0.016706843 0.17029043 -330.35592 0 317100 -330.35592 -330.35592 0.00016048328 -0.0010790732 0.0080546871 -0.006494164 -330.35592 0 317187 -330.35592 -330.35592 0.0026572958 0.0081068373 -0.033357795 0.033222845 -330.35592 0 Loop time of 0.428486 on 1 procs for 558 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 = -330.352678032 -330.355918778 -330.355918778 Force two-norm initial, final = 0.881645 6.00629e-05 Force max component initial, final = 0.80373 4.13222e-05 Final line search alpha, max atom move = 1 4.13222e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35701 | 0.35701 | 0.35701 | 0.0 | 83.32 Neigh | 0.020415 | 0.020415 | 0.020415 | 0.0 | 4.76 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 3.00 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.12 Other | | 0.03761 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 317187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317187 -330.30978 -330.30978 201.13107 48.912767 1.1013099 553.37914 -330.30978 0 317200 -330.31186 -330.31186 17.758295 17.74149 18.056821 17.476574 -330.31186 0 317300 -330.3121 -330.3121 7.4886917 0.26383485 16.318007 5.8842331 -330.3121 0 317400 -330.31211 -330.31211 0.25560423 0.063602331 0.31706681 0.38614355 -330.31211 0 317500 -330.31211 -330.31211 0.27009103 0.40826669 0.21974955 0.18225685 -330.31211 0 317600 -330.31211 -330.31211 -0.32465723 -0.15895318 -0.46887123 -0.34614728 -330.31211 0 317700 -330.31211 -330.31211 -9.9083001e-05 0.0007236456 -0.00030313823 -0.00071775638 -330.31211 0 317800 -330.31211 -330.31211 -1.4906553e-05 3.4763624e-06 -3.1169972e-05 -1.7026051e-05 -330.31211 0 317900 -330.31211 -330.31211 -5.6030752e-09 -4.2467564e-09 -6.946962e-10 -1.1867773e-08 -330.31211 0 317959 -330.31211 -330.31211 -2.1736471e-08 2.0061764e-08 -3.0995223e-08 -5.4275954e-08 -330.31211 0 Loop time of 0.876763 on 1 procs for 772 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.309779996 -330.312107091 -330.312107091 Force two-norm initial, final = 0.717747 8.2303e-11 Force max component initial, final = 0.685592 6.72348e-11 Final line search alpha, max atom move = 1 6.72348e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72008 | 0.72008 | 0.72008 | 0.0 | 82.13 Neigh | 0.043218 | 0.043218 | 0.043218 | 0.0 | 4.93 Comm | 0.019062 | 0.019062 | 0.019062 | 0.0 | 2.17 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.09344 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 317959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317959 -330.25412 -330.25412 277.62036 -126.21504 165.073 794.00311 -330.25412 0 318000 -330.25844 -330.25844 46.711702 38.326636 14.625879 87.182592 -330.25844 0 318100 -330.2586 -330.2586 9.0872997 2.3059358 10.218687 14.737276 -330.2586 0 318200 -330.25862 -330.25862 -0.15068401 0.13436148 -0.37619777 -0.21021574 -330.25862 0 318300 -330.25862 -330.25862 -0.07296089 -0.14391539 0.093769601 -0.16873688 -330.25862 0 318400 -330.25862 -330.25862 0.00010530186 -0.000558924 0.00034198203 0.00053284754 -330.25862 0 318456 -330.25862 -330.25862 1.5598093e-05 5.8677999e-05 -2.1008201e-05 9.1244815e-06 -330.25862 0 Loop time of 0.427368 on 1 procs for 497 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 = -330.254121441 -330.258620394 -330.258620394 Force two-norm initial, final = 1.05652 1.67358e-07 Force max component initial, final = 0.983841 7.27413e-08 Final line search alpha, max atom move = 1 7.27413e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33818 | 0.33818 | 0.33818 | 0.0 | 79.13 Neigh | 0.035679 | 0.035679 | 0.035679 | 0.0 | 8.35 Comm | 0.013909 | 0.013909 | 0.013909 | 0.0 | 3.25 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.12 Other | | 0.03899 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318456 -330.19784 -330.19784 270.04872 -127.6602 155.76666 782.03969 -330.19784 0 318500 -330.20194 -330.20194 -2.8367104 -9.1567017 -2.3317107 2.9782811 -330.20194 0 318600 -330.20207 -330.20207 9.6566946 13.978425 2.1635947 12.828064 -330.20207 0 318700 -330.20208 -330.20208 -0.0058065488 -0.018884597 -0.019171879 0.02063683 -330.20208 0 318800 -330.20208 -330.20208 -0.012104308 0.0040949995 -0.068658259 0.028250335 -330.20208 0 318900 -330.20208 -330.20208 -6.960693e-05 -8.4205133e-05 -6.7081897e-05 -5.753376e-05 -330.20208 0 319000 -330.20208 -330.20208 -2.089758e-07 -7.3246084e-08 -3.1117295e-07 -2.4250835e-07 -330.20208 0 319080 -330.20208 -330.20208 -6.3758897e-09 -4.5438376e-09 -9.0167553e-09 -5.5670762e-09 -330.20208 0 Loop time of 0.51511 on 1 procs for 624 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 = -330.19783523 -330.202075111 -330.202075111 Force two-norm initial, final = 1.03909 1.65359e-11 Force max component initial, final = 0.969198 1.11758e-11 Final line search alpha, max atom move = 1 1.11758e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42245 | 0.42245 | 0.42245 | 0.0 | 82.01 Neigh | 0.027403 | 0.027403 | 0.027403 | 0.0 | 5.32 Comm | 0.016276 | 0.016276 | 0.016276 | 0.0 | 3.16 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.11 Other | | 0.04827 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 319080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319080 -330.14393 -330.14393 252.05362 -108.10852 140.63359 723.63581 -330.14393 0 319100 -330.14721 -330.14721 35.129462 9.2720402 39.959991 56.156355 -330.14721 0 319200 -330.14748 -330.14748 -5.6885976 2.8667542 0.82625635 -20.758803 -330.14748 0 319300 -330.14749 -330.14749 -1.2327853 -0.33674894 -1.6370487 -1.7245582 -330.14749 0 319400 -330.14749 -330.14749 -0.018168275 -0.14935311 0.032332682 0.062515604 -330.14749 0 319500 -330.14749 -330.14749 0.3151008 0.29711049 0.16747672 0.48071519 -330.14749 0 319600 -330.14749 -330.14749 -0.00071629106 0.00041963257 -0.00064826031 -0.0019202455 -330.14749 0 319700 -330.14749 -330.14749 4.1553817e-05 8.2801573e-05 -2.8363441e-05 7.022332e-05 -330.14749 0 319762 -330.14749 -330.14749 -8.2453674e-07 3.6470285e-07 -2.5999459e-06 -2.3836717e-07 -330.14749 0 Loop time of 0.570987 on 1 procs for 682 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 = -330.143934832 -330.147486472 -330.147486472 Force two-norm initial, final = 0.958349 3.74582e-09 Force max component initial, final = 0.896984 3.22316e-09 Final line search alpha, max atom move = 1 3.22316e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47148 | 0.47148 | 0.47148 | 0.0 | 82.57 Neigh | 0.026711 | 0.026711 | 0.026711 | 0.0 | 4.68 Comm | 0.017768 | 0.017768 | 0.017768 | 0.0 | 3.11 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.12 Other | | 0.05421 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319762 -330.09604 -330.09604 225.69892 -75.297073 121.32755 631.0663 -330.09604 0 319800 -330.09861 -330.09861 -4.121368 -6.4265342 1.8301984 -7.7677682 -330.09861 0 319900 -330.09871 -330.09871 -0.68837494 -1.5073744 -1.4907245 0.93297403 -330.09871 0 320000 -330.09871 -330.09871 0.21769871 0.2408998 0.1672154 0.24498091 -330.09871 0 320100 -330.09871 -330.09871 -0.010119817 -0.024810766 -0.018663041 0.013114354 -330.09871 0 320200 -330.09871 -330.09871 0.00084530276 -0.0054567473 0.0092267184 -0.0012340628 -330.09871 0 320300 -330.09871 -330.09871 9.1141427e-08 -8.8895886e-08 2.1487847e-07 1.4744169e-07 -330.09871 0 320400 -330.09871 -330.09871 1.5122142e-07 1.8772097e-07 4.6036631e-08 2.1990667e-07 -330.09871 0 320481 -330.09871 -330.09871 8.305089e-09 7.5717791e-09 -1.0041665e-08 2.7385153e-08 -330.09871 0 Loop time of 0.621481 on 1 procs for 719 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 = -330.096044932 -330.098706866 -330.098706866 Force two-norm initial, final = 0.832069 3.74823e-11 Force max component initial, final = 0.782381 3.39481e-11 Final line search alpha, max atom move = 1 3.39481e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5178 | 0.5178 | 0.5178 | 0.0 | 83.32 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 3.82 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 3.16 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.13 Other | | 0.0593 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 320481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320481 -330.0566 -330.0566 188.64048 -43.955424 96.950645 512.92622 -330.0566 0 320500 -330.05823 -330.05823 14.078596 12.144251 16.635317 13.45622 -330.05823 0 320600 -330.05834 -330.05834 -1.1727594 -6.4480441 2.8677479 0.062018041 -330.05834 0 320700 -330.05834 -330.05834 0.25931072 -0.21785633 0.59466834 0.40112014 -330.05834 0 320800 -330.05834 -330.05834 0.05367522 0.14956378 0.068777204 -0.057315323 -330.05834 0 320900 -330.05834 -330.05834 0.00092342767 0.0013300903 0.0031678955 -0.0017277027 -330.05834 0 321000 -330.05834 -330.05834 0.00023921143 2.8201605e-06 -4.7092381e-05 0.00076190651 -330.05834 0 321100 -330.05834 -330.05834 4.2107019e-05 0.00042850765 -0.00020995047 -9.2236121e-05 -330.05834 0 321200 -330.05834 -330.05834 5.4577477e-08 -1.065127e-07 -7.6644863e-09 2.7790962e-07 -330.05834 0 321236 -330.05834 -330.05834 -1.4604014e-06 -2.2593329e-06 -6.0075267e-07 -1.5211186e-06 -330.05834 0 Loop time of 0.625446 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 = -330.056601525 -330.058344858 -330.058344858 Force two-norm initial, final = 0.67351 3.71664e-09 Force max component initial, final = 0.636022 2.80219e-09 Final line search alpha, max atom move = 1 2.80219e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51562 | 0.51562 | 0.51562 | 0.0 | 82.44 Neigh | 0.031609 | 0.031609 | 0.031609 | 0.0 | 5.05 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 3.06 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.12 Other | | 0.0582 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 321236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321236 -330.02699 -330.02699 143.40741 -17.4 68.857974 378.76425 -330.02699 0 321300 -330.02791 -330.02791 -6.2901064 -7.2059505 -9.7562516 -1.9081172 -330.02791 0 321400 -330.02793 -330.02793 2.2113636 1.8669184 1.6169153 3.1502569 -330.02793 0 321500 -330.02793 -330.02793 0.71246189 0.85402685 0.52661893 0.75673989 -330.02793 0 321600 -330.02793 -330.02793 -0.012403903 -0.0093398889 -0.047905159 0.020033338 -330.02793 0 321700 -330.02793 -330.02793 0.024015859 0.0078717022 0.026110422 0.038065452 -330.02793 0 321800 -330.02793 -330.02793 -0.00065458954 -0.00058976885 -0.00017479659 -0.0011992032 -330.02793 0 321900 -330.02793 -330.02793 0.00014984398 0.00013591248 0.00011859442 0.00019502504 -330.02793 0 322000 -330.02793 -330.02793 -1.034257e-07 -2.616477e-06 2.5095697e-06 -2.0336974e-07 -330.02793 0 322100 -330.02793 -330.02793 1.062084e-08 1.3160275e-08 8.8110536e-09 9.891191e-09 -330.02793 0 322152 -330.02793 -330.02793 -6.9846154e-10 -1.144415e-09 -1.0655666e-09 1.1459703e-10 -330.02793 0 Loop time of 0.795577 on 1 procs for 916 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 = -330.02698805 -330.027933822 -330.027933822 Force two-norm initial, final = 0.495258 3.95455e-12 Force max component initial, final = 0.469732 1.41949e-12 Final line search alpha, max atom move = 1 1.41949e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6645 | 0.6645 | 0.6645 | 0.0 | 83.52 Neigh | 0.029413 | 0.029413 | 0.029413 | 0.0 | 3.70 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 3.03 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.07643 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 322152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322152 -330.00816 -330.00816 93.087354 3.183827 40.384094 235.69414 -330.00816 0 322200 -330.00851 -330.00851 10.268287 27.221974 -0.47281526 4.055702 -330.00851 0 322300 -330.00852 -330.00852 -0.72273827 1.6571192 -2.5922621 -1.2330719 -330.00852 0 322400 -330.00852 -330.00852 0.0046470096 -0.21591039 0.22533784 0.0045135821 -330.00852 0 322500 -330.00852 -330.00852 -0.043791138 -0.11910632 -0.26678568 0.25451859 -330.00852 0 322571 -330.00852 -330.00852 -0.00057059012 0.0018307957 -0.00091974431 -0.0026228218 -330.00852 0 Loop time of 0.376283 on 1 procs for 419 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 = -330.008155858 -330.008521143 -330.008521143 Force two-norm initial, final = 0.307106 9.04618e-06 Force max component initial, final = 0.292335 3.25307e-06 Final line search alpha, max atom move = 1 3.25307e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31132 | 0.31132 | 0.31132 | 0.0 | 82.74 Neigh | 0.016368 | 0.016368 | 0.016368 | 0.0 | 4.35 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 3.05 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.13 Other | | 0.03656 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 322571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322571 -330.0008 -330.0008 34.017766 4.4024783 12.798826 84.851994 -330.0008 0 322600 -330.00085 -330.00085 -2.1935052 -7.4107422 -0.31664698 1.1468734 -330.00085 0 322700 -330.00086 -330.00086 1.6546508 2.3403516 1.838357 0.78524377 -330.00086 0 322800 -330.00086 -330.00086 -0.80352828 -1.2425302 -0.60861818 -0.55943649 -330.00086 0 322900 -330.00086 -330.00086 -0.042090092 0.098100457 -0.18908393 -0.035286798 -330.00086 0 323000 -330.00086 -330.00086 0.0097956669 0.074762158 -0.0062466537 -0.039128504 -330.00086 0 323100 -330.00086 -330.00086 0.0031329566 0.00018221464 0.0049180119 0.0042986432 -330.00086 0 323200 -330.00086 -330.00086 0.00011168099 -0.00038643209 3.53528e-06 0.00071793979 -330.00086 0 323300 -330.00086 -330.00086 3.7014065e-07 -2.6505092e-05 1.1896517e-05 1.5718996e-05 -330.00086 0 323400 -330.00086 -330.00086 6.1638113e-08 8.6069522e-08 4.5016555e-08 5.3828263e-08 -330.00086 0 323460 -330.00086 -330.00086 2.2477525e-08 2.7038136e-08 -1.8790799e-09 4.227352e-08 -330.00086 0 Loop time of 0.743503 on 1 procs for 889 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 = -330.000803528 -330.000856134 -330.000856134 Force two-norm initial, final = 0.110515 6.26807e-11 Force max component initial, final = 0.105251 5.24362e-11 Final line search alpha, max atom move = 1 5.24362e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63541 | 0.63541 | 0.63541 | 0.0 | 85.46 Neigh | 0.01134 | 0.01134 | 0.01134 | 0.0 | 1.53 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 3.00 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.12 Other | | 0.0734 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 323460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323460 -330.00513 -330.00513 -30.049086 -7.3602962 -14.178935 -68.608028 -330.00513 0 323500 -330.00518 -330.00518 -1.7470211 -3.7715929 -0.6481792 -0.82129132 -330.00518 0 323600 -330.00518 -330.00518 -0.16794249 -0.66325418 -0.055877821 0.21530452 -330.00518 0 323700 -330.00518 -330.00518 0.2967422 0.26643339 0.90136132 -0.27756811 -330.00518 0 323800 -330.00518 -330.00518 0.10108703 0.23456445 -0.34921838 0.41791502 -330.00518 0 323894 -330.00518 -330.00518 0.0032013873 -0.048287555 -0.0034074257 0.061299143 -330.00518 0 Loop time of 0.386395 on 1 procs for 434 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005125394 -330.005180401 -330.005180401 Force two-norm initial, final = 0.0930915 9.72023e-05 Force max component initial, final = 0.0851046 7.60381e-05 Final line search alpha, max atom move = 1 7.60381e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32986 | 0.32986 | 0.32986 | 0.0 | 85.37 Neigh | 0.0067046 | 0.0067046 | 0.0067046 | 0.0 | 1.74 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 2.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.12 Other | | 0.03777 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 323894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323894 -330.02082 -330.02082 -87.487488 -5.8680027 -41.048839 -215.54562 -330.02082 0 323900 -330.02112 -330.02112 16.746895 11.326227 36.72498 2.1894795 -330.02112 0 324000 -330.02119 -330.02119 -1.4539636 -3.1110448 -0.19380312 -1.0570428 -330.02119 0 324100 -330.02119 -330.02119 0.76933702 0.96367994 0.96587502 0.37845611 -330.02119 0 324200 -330.02119 -330.02119 0.12096298 -0.10726563 0.33718033 0.13297422 -330.02119 0 324300 -330.02119 -330.02119 0.024738366 0.028141427 0.019192408 0.026881265 -330.02119 0 324400 -330.02119 -330.02119 0.00018354739 -0.0007793575 0.0018159301 -0.00048593039 -330.02119 0 324500 -330.02119 -330.02119 -2.6683886e-05 -0.0002526725 -0.0010881924 0.0012608132 -330.02119 0 324600 -330.02119 -330.02119 -4.423372e-05 -4.1495694e-05 -4.1933187e-05 -4.9272277e-05 -330.02119 0 324605 -330.02119 -330.02119 -0.00029036757 9.5012803e-05 -0.00069235688 -0.00027375864 -330.02119 0 Loop time of 0.581677 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.020819403 -330.021187699 -330.021187699 Force two-norm initial, final = 0.283881 9.32864e-07 Force max component initial, final = 0.267366 8.58742e-07 Final line search alpha, max atom move = 1 8.58742e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49272 | 0.49272 | 0.49272 | 0.0 | 84.71 Neigh | 0.014649 | 0.014649 | 0.014649 | 0.0 | 2.52 Comm | 0.017292 | 0.017292 | 0.017292 | 0.0 | 2.97 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.13 Other | | 0.05612 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 324605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324605 -330.04723 -330.04723 -136.72833 11.791505 -68.040516 -353.93597 -330.04723 0 324700 -330.04817 -330.04817 -14.418449 -21.912534 -19.441976 -1.9008365 -330.04817 0 324800 -330.04817 -330.04817 -0.10823206 -0.25662775 -0.20342704 0.13535863 -330.04817 0 324900 -330.04817 -330.04817 0.24554063 0.24503304 0.2000368 0.29155205 -330.04817 0 325000 -330.04817 -330.04817 0.23439768 0.43690242 0.33018167 -0.063891041 -330.04817 0 325100 -330.04817 -330.04817 0.009842008 0.01358721 0.0030321206 0.012906693 -330.04817 0 325200 -330.04817 -330.04817 6.6217121e-05 4.934893e-05 -5.4641159e-05 0.00020394359 -330.04817 0 325285 -330.04817 -330.04817 -4.6309867e-06 -4.3841726e-06 -1.4761092e-05 5.2523048e-06 -330.04817 0 Loop time of 0.577974 on 1 procs for 680 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.047226615 -330.048174356 -330.048174356 Force two-norm initial, final = 0.464815 4.46679e-08 Force max component initial, final = 0.438994 1.83064e-08 Final line search alpha, max atom move = 1 1.83064e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 84.13 Neigh | 0.018843 | 0.018843 | 0.018843 | 0.0 | 3.26 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 3.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.12 Other | | 0.05459 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 325285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325285 -330.08355 -330.08355 -181.89917 32.361495 -93.783402 -484.2756 -330.08355 0 325300 -330.08512 -330.08512 -18.991988 -10.178397 4.0269925 -50.82456 -330.08512 0 325400 -330.0853 -330.0853 -0.40323604 -0.66561399 -0.84595534 0.30186121 -330.0853 0 325500 -330.0853 -330.0853 0.024922677 0.26516553 -0.43901997 0.24862247 -330.0853 0 325600 -330.0853 -330.0853 0.18436909 0.29633752 0.17151701 0.085252747 -330.0853 0 325700 -330.0853 -330.0853 0.0017711223 -0.069773623 0.053284698 0.021802292 -330.0853 0 325800 -330.0853 -330.0853 8.1647032e-06 -0.00035267995 7.0606964e-05 0.0003065671 -330.0853 0 325900 -330.0853 -330.0853 0.00022987481 0.00037905925 0.00026472645 4.5838744e-05 -330.0853 0 326000 -330.0853 -330.0853 4.7888582e-06 2.1349021e-06 8.9658267e-06 3.2658459e-06 -330.0853 0 326040 -330.0853 -330.0853 6.3967296e-07 7.9073871e-07 7.9158857e-07 3.366916e-07 -330.0853 0 Loop time of 0.645794 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 = -330.083551503 -330.085303575 -330.085303575 Force two-norm initial, final = 0.635948 1.54574e-09 Force max component initial, final = 0.600587 9.8157e-10 Final line search alpha, max atom move = 1 9.8157e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54064 | 0.54064 | 0.54064 | 0.0 | 83.72 Neigh | 0.022281 | 0.022281 | 0.022281 | 0.0 | 3.45 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 3.03 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.14 Other | | 0.06223 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 326040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326040 -330.12867 -330.12867 -219.4153 56.65096 -115.14696 -599.74989 -330.12867 0 326100 -330.1313 -330.1313 -10.516546 -23.91237 2.0881662 -9.7254329 -330.1313 0 326200 -330.13136 -330.13136 -1.3021559 -0.25806664 -1.4642276 -2.1841735 -330.13136 0 326300 -330.13136 -330.13136 0.29016896 0.85834756 -0.28144881 0.29360813 -330.13136 0 326400 -330.13136 -330.13136 -0.12940615 -0.21602102 -0.021653246 -0.15054417 -330.13136 0 326500 -330.13136 -330.13136 -0.01844649 -0.021218492 -0.042303349 0.008182372 -330.13136 0 326600 -330.13136 -330.13136 -0.10918998 -0.16958597 -0.11827469 -0.039709276 -330.13136 0 326700 -330.13136 -330.13136 -0.0088245587 -0.0039282823 0.022286524 -0.044831918 -330.13136 0 326800 -330.13136 -330.13136 0.00023718666 0.0019593594 -0.0027976799 0.0015498805 -330.13136 0 326900 -330.13136 -330.13136 -6.8893693e-08 1.2926353e-07 4.2352441e-08 -3.7829705e-07 -330.13136 0 327000 -330.13136 -330.13136 -7.5208071e-08 -1.2536969e-07 1.248172e-08 -1.1273624e-07 -330.13136 0 327030 -330.13136 -330.13136 1.6487326e-08 1.3183798e-08 1.4686288e-08 2.1591891e-08 -330.13136 0 Loop time of 0.860796 on 1 procs for 990 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 = -330.128669982 -330.131358454 -330.131358454 Force two-norm initial, final = 0.787923 3.73699e-11 Force max component initial, final = 0.743679 2.67763e-11 Final line search alpha, max atom move = 1 2.67763e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71137 | 0.71137 | 0.71137 | 0.0 | 82.64 Neigh | 0.041639 | 0.041639 | 0.041639 | 0.0 | 4.84 Comm | 0.026617 | 0.026617 | 0.026617 | 0.0 | 3.09 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.12 Other | | 0.07997 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327030 -330.18051 -330.18051 -245.29771 83.88887 -131.30023 -688.48177 -330.18051 0 327100 -330.18405 -330.18405 -6.5138029 -5.6324938 -17.27073 3.3618149 -330.18405 0 327200 -330.1841 -330.1841 -1.3410998 -0.83596673 -1.4552951 -1.7320375 -330.1841 0 327300 -330.1841 -330.1841 0.0030810494 0.063707181 0.071009854 -0.12547389 -330.1841 0 327400 -330.1841 -330.1841 -0.0019077249 0.0054797633 0.065944965 -0.077147903 -330.1841 0 327500 -330.1841 -330.1841 0.0017302263 -0.00019007826 0.0028366629 0.0025440942 -330.1841 0 327600 -330.1841 -330.1841 -0.00059382243 -0.00055969643 -0.00060790756 -0.00061386329 -330.1841 0 327700 -330.1841 -330.1841 0.00014601434 0.00022817612 0.00020775651 2.1103813e-06 -330.1841 0 327800 -330.1841 -330.1841 -1.3179291e-08 -1.4159968e-08 -1.1386674e-10 -2.5264038e-08 -330.1841 0 327837 -330.1841 -330.1841 8.6057295e-08 8.1656914e-08 -1.2357676e-09 1.7775074e-07 -330.1841 0 Loop time of 0.686512 on 1 procs for 807 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 = -330.180507009 -330.184097712 -330.184097712 Force two-norm initial, final = 0.905998 2.57088e-10 Force max component initial, final = 0.853545 2.20399e-10 Final line search alpha, max atom move = 1 2.20399e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56674 | 0.56674 | 0.56674 | 0.0 | 82.55 Neigh | 0.033054 | 0.033054 | 0.033054 | 0.0 | 4.81 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 3.23 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.13 Other | | 0.06349 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 327837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327837 -330.23571 -330.23571 -259.16873 102.72737 -143.56164 -736.67191 -330.23571 0 327900 -330.23987 -330.23987 -4.3467186 -2.390528 -7.4701263 -3.1795015 -330.23987 0 328000 -330.23994 -330.23994 0.34014535 0.37230077 0.82902904 -0.18089375 -330.23994 0 328100 -330.23995 -330.23995 0.63438726 0.98901876 -0.72910885 1.6432519 -330.23995 0 328200 -330.23995 -330.23995 -0.041430026 -0.13789983 0.79915516 -0.78554541 -330.23995 0 328300 -330.23995 -330.23995 -0.013724232 -0.048438181 0.04102298 -0.033757496 -330.23995 0 328400 -330.23995 -330.23995 -0.00028616951 0.00077787598 -0.00096733682 -0.00066904769 -330.23995 0 328407 -330.23995 -330.23995 4.1589654e-05 4.3245947e-06 6.4732861e-05 5.5711506e-05 -330.23995 0 Loop time of 0.494632 on 1 procs for 570 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.235708269 -330.239945971 -330.239945971 Force two-norm initial, final = 0.972031 1.88243e-07 Force max component initial, final = 0.9131 8.02238e-08 Final line search alpha, max atom move = 1 8.02238e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39863 | 0.39863 | 0.39863 | 0.0 | 80.59 Neigh | 0.034372 | 0.034372 | 0.034372 | 0.0 | 6.95 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 3.19 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.11 Other | | 0.0452 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 328407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328407 -330.28946 -330.28946 -256.9082 108.20848 -150.77155 -728.16154 -330.28946 0 328500 -330.29379 -330.29379 6.5064481 5.1139073 5.3342169 9.0712202 -330.29379 0 328600 -330.29382 -330.29382 -0.46513672 -0.6942499 0.06855617 -0.76971644 -330.29382 0 328700 -330.29382 -330.29382 -0.72125403 -1.3210455 -0.019340508 -0.8233761 -330.29382 0 328800 -330.29382 -330.29382 0.064624343 -0.13511115 1.2975683 -0.96858415 -330.29382 0 328900 -330.29382 -330.29382 -0.036066023 -0.033780781 -0.045688813 -0.028728474 -330.29382 0 329000 -330.29382 -330.29382 0.00099707676 0.00069453489 0.00013879754 0.0021578979 -330.29382 0 329100 -330.29382 -330.29382 1.707197e-05 0.00012394506 -1.2080994e-05 -6.0648159e-05 -330.29382 0 329197 -330.29382 -330.29382 -2.480721e-07 -2.3448223e-07 -4.6791733e-08 -4.6294234e-07 -330.29382 0 Loop time of 0.719343 on 1 procs for 790 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 = -330.289461136 -330.293819067 -330.293819067 Force two-norm initial, final = 0.964653 6.60169e-10 Force max component initial, final = 0.902358 5.73806e-10 Final line search alpha, max atom move = 1 5.73806e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58311 | 0.58311 | 0.58311 | 0.0 | 81.06 Neigh | 0.045661 | 0.045661 | 0.045661 | 0.0 | 6.35 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 3.16 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.11 Other | | 0.06688 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329197 -330.3353 -330.3353 -230.71164 103.09828 -148.52837 -646.70482 -330.3353 0 329200 -330.33575 -330.33575 251.7646 -32.133043 279.64056 507.78627 -330.33575 0 329300 -330.339 -330.339 -40.666219 -58.905909 -38.600916 -24.491832 -330.339 0 329400 -330.33901 -330.33901 -0.04284004 0.61192881 -0.13866584 -0.60178309 -330.33901 0 329500 -330.33901 -330.33901 -0.067076985 0.59832191 0.53124803 -1.3308009 -330.33901 0 329600 -330.33901 -330.33901 0.32317229 0.24856765 0.20533911 0.51561012 -330.33901 0 329700 -330.33901 -330.33901 0.34197989 0.42006667 0.14318092 0.46269207 -330.33901 0 329800 -330.33901 -330.33901 0.1819956 0.18768926 0.13727795 0.22101958 -330.33901 0 329900 -330.33901 -330.33901 0.018354996 -0.076088894 0.16225343 -0.031099545 -330.33901 0 330000 -330.33901 -330.33901 0.0061324351 0.0044717777 0.0077124636 0.0062130639 -330.33901 0 330055 -330.33901 -330.33901 -0.0019580268 0.0028544955 -0.0017415685 -0.0069870073 -330.33901 0 Loop time of 0.735183 on 1 procs for 858 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 = -330.335298275 -330.339008334 -330.339008334 Force two-norm initial, final = 0.862714 9.62842e-06 Force max component initial, final = 0.801246 8.65834e-06 Final line search alpha, max atom move = 1 8.65834e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61023 | 0.61023 | 0.61023 | 0.0 | 83.00 Neigh | 0.03171 | 0.03171 | 0.03171 | 0.0 | 4.31 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 3.06 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.11 Other | | 0.06974 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 330055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330055 -330.36546 -330.36546 -168.70133 93.90889 -130.41919 -469.59369 -330.36546 0 330100 -330.36759 -330.36759 -6.9578646 -11.338126 17.303435 -26.838903 -330.36759 0 330200 -330.36768 -330.36768 -2.498388 2.5585131 -6.6018772 -3.4518 -330.36768 0 330300 -330.36768 -330.36768 -0.66865713 -2.506036 0.75518447 -0.25511981 -330.36768 0 330400 -330.36768 -330.36768 -0.18823928 -0.077021114 -0.60127925 0.11358254 -330.36768 0 330480 -330.36768 -330.36768 0.0062619004 0.0067426302 0.0075661937 0.0044768774 -330.36768 0 Loop time of 0.377256 on 1 procs for 425 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 = -330.365458183 -330.367678538 -330.367678538 Force two-norm initial, final = 0.638152 1.66123e-05 Force max component initial, final = 0.581699 9.37215e-06 Final line search alpha, max atom move = 1 9.37215e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30053 | 0.30053 | 0.30053 | 0.0 | 79.66 Neigh | 0.029218 | 0.029218 | 0.029218 | 0.0 | 7.74 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 3.44 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.12 Other | | 0.034 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330480 -330.37251 -330.37251 -51.197346 95.200019 -89.872049 -158.92001 -330.37251 0 330500 -330.37289 -330.37289 -14.706388 11.711809 -4.8698204 -50.961153 -330.37289 0 330600 -330.37295 -330.37295 2.5710102 4.1527225 2.5745691 0.98573914 -330.37295 0 330700 -330.37295 -330.37295 0.86967874 -1.6921583 1.19951 3.1016846 -330.37295 0 330800 -330.37296 -330.37296 1.2297349 2.1950599 -0.11521885 1.6093636 -330.37296 0 330900 -330.37296 -330.37296 0.11296323 0.66845652 0.049458924 -0.37902575 -330.37296 0 331000 -330.37296 -330.37296 0.15554838 -0.0043960714 0.055118586 0.41592263 -330.37296 0 331100 -330.37296 -330.37296 0.20393371 0.23770949 0.40847775 -0.034386113 -330.37296 0 331200 -330.37296 -330.37296 0.00083940658 -0.058432349 0.17638757 -0.115437 -330.37296 0 331300 -330.37296 -330.37296 0.0081508319 0.013106938 0.011817196 -0.00047163832 -330.37296 0 331400 -330.37296 -330.37296 0.001066346 0.0013519818 -2.4366258e-05 0.0018714225 -330.37296 0 331500 -330.37296 -330.37296 0.0061902686 0.004035908 0.0015255776 0.01300932 -330.37296 0 331600 -330.37296 -330.37296 -1.2598108e-05 5.5000881e-05 -4.5508919e-06 -8.8244313e-05 -330.37296 0 331700 -330.37296 -330.37296 5.2934672e-10 4.7470181e-09 3.9659446e-09 -7.1249225e-09 -330.37296 0 331767 -330.37296 -330.37296 1.5115631e-08 2.1845558e-08 1.2041315e-08 1.1460021e-08 -330.37296 0 Loop time of 1.0862 on 1 procs for 1287 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 = -330.372508453 -330.372957745 -330.372957745 Force two-norm initial, final = 0.265302 3.41514e-11 Force max component initial, final = 0.196829 2.70504e-11 Final line search alpha, max atom move = 1 2.70504e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92825 | 0.92825 | 0.92825 | 0.0 | 85.46 Neigh | 0.019955 | 0.019955 | 0.019955 | 0.0 | 1.84 Comm | 0.032117 | 0.032117 | 0.032117 | 0.0 | 2.96 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.12 Other | | 0.1044 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 331767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331767 -330.35076 -330.35076 169.9945 148.41198 -29.652146 391.22366 -330.35076 0 331800 -330.35214 -330.35214 -49.495682 -39.171478 -62.932451 -46.383115 -330.35214 0 331900 -330.35221 -330.35221 -0.6097381 1.0404181 -1.2806417 -1.5889907 -330.35221 0 332000 -330.35221 -330.35221 -0.033122972 -0.13090353 0.16461841 -0.1330838 -330.35221 0 332100 -330.35221 -330.35221 -0.020528687 -0.0078126659 -0.035326455 -0.018446941 -330.35221 0 332200 -330.35221 -330.35221 -0.0033976881 -0.010795248 -0.012936553 0.013538737 -330.35221 0 332300 -330.35221 -330.35221 -2.2337669e-05 -8.8952198e-05 -1.9499169e-07 2.2134183e-05 -330.35221 0 332336 -330.35221 -330.35221 -0.00021667847 -0.00028764434 -0.00019655246 -0.00016583861 -330.35221 0 Loop time of 0.492544 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 = -330.350761584 -330.352210994 -330.352210994 Force two-norm initial, final = 0.540542 5.38697e-07 Force max component initial, final = 0.484523 3.56278e-07 Final line search alpha, max atom move = 1 3.56278e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40734 | 0.40734 | 0.40734 | 0.0 | 82.70 Neigh | 0.023971 | 0.023971 | 0.023971 | 0.0 | 4.87 Comm | 0.015077 | 0.015077 | 0.015077 | 0.0 | 3.06 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.11 Other | | 0.0455 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 332336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332336 -330.30191 -330.30191 339.28034 153.32614 15.859625 848.65525 -330.30191 0 332400 -330.30711 -330.30711 -34.70675 -38.26265 -25.560508 -40.297093 -330.30711 0 332500 -330.3072 -330.3072 -4.7002012 -8.3982856 3.9505814 -9.6528993 -330.3072 0 332600 -330.3072 -330.3072 -0.21740334 -2.324314 2.8149225 -1.1428185 -330.3072 0 332700 -330.3072 -330.3072 -0.27732537 -0.45166038 -0.25361862 -0.12669712 -330.3072 0 332800 -330.3072 -330.3072 0.00075990198 0.0027120446 0.002104988 -0.0025373267 -330.3072 0 332833 -330.3072 -330.3072 1.9590709e-05 0.00080735985 -0.00037349749 -0.00037509023 -330.3072 0 Loop time of 0.469297 on 1 procs for 497 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 = -330.301914491 -330.307204853 -330.307204853 Force two-norm initial, final = 1.10993 2.97e-06 Force max component initial, final = 1.05119 1.00039e-06 Final line search alpha, max atom move = 1 1.00039e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37197 | 0.37197 | 0.37197 | 0.0 | 79.26 Neigh | 0.038621 | 0.038621 | 0.038621 | 0.0 | 8.23 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 3.19 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.04311 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 332833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332833 -330.23599 -330.23599 400.21565 90.34351 39.270565 1071.0329 -330.23599 0 332900 -330.24386 -330.24386 -16.071742 -51.285157 -38.598331 41.66826 -330.24386 0 333000 -330.24391 -330.24391 1.9292628 3.7981232 1.3271015 0.66256366 -330.24391 0 333100 -330.24391 -330.24391 0.32826573 0.26292036 -0.39445204 1.1163289 -330.24391 0 333200 -330.24391 -330.24391 -2.2055914 -2.0722691 -2.001753 -2.5427521 -330.24391 0 333300 -330.24391 -330.24391 -0.12972588 -0.237553 -0.055903695 -0.095720936 -330.24391 0 333400 -330.24391 -330.24391 -0.0041082156 -0.032586625 0.078396598 -0.058134621 -330.24391 0 333500 -330.24391 -330.24391 -0.0049873231 -0.082453539 0.065897713 0.0015938571 -330.24391 0 333569 -330.24391 -330.24391 0.029988795 0.031345443 0.02681337 0.031807573 -330.24391 0 Loop time of 0.667463 on 1 procs for 736 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 = -330.235993178 -330.243913767 -330.243913767 Force two-norm initial, final = 1.38522 6.52535e-05 Force max component initial, final = 1.32697 3.93997e-05 Final line search alpha, max atom move = 1 3.93997e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55381 | 0.55381 | 0.55381 | 0.0 | 82.97 Neigh | 0.028643 | 0.028643 | 0.028643 | 0.0 | 4.29 Comm | 0.020316 | 0.020316 | 0.020316 | 0.0 | 3.04 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.06376 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 333569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333569 -330.16064 -330.16064 410.60518 17.973978 48.840026 1165.0015 -330.16064 0 333600 -330.16931 -330.16931 -109.50301 -12.94249 -139.64185 -175.92468 -330.16931 0 333700 -330.16966 -330.16966 -0.19039858 4.1574902 -2.6248764 -2.1038095 -330.16966 0 333800 -330.16966 -330.16966 0.449576 0.65611699 0.56855968 0.12405134 -330.16966 0 333900 -330.16966 -330.16966 0.20789105 0.31320023 0.2755225 0.03495042 -330.16966 0 334000 -330.16966 -330.16966 0.013326648 0.0076951383 0.014890164 0.017394641 -330.16966 0 334037 -330.16966 -330.16966 0.074522938 0.059546357 0.063101031 0.10092143 -330.16966 0 Loop time of 0.418815 on 1 procs for 468 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.16064435 -330.169661691 -330.169661691 Force two-norm initial, final = 1.50199 0.000165113 Force max component initial, final = 1.4438 0.000125043 Final line search alpha, max atom move = 1 0.000125043 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33281 | 0.33281 | 0.33281 | 0.0 | 79.46 Neigh | 0.034219 | 0.034219 | 0.034219 | 0.0 | 8.17 Comm | 0.013531 | 0.013531 | 0.013531 | 0.0 | 3.23 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.12 Other | | 0.03765 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 334037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334037 -330.08215 -330.08215 399.57611 -35.278212 52.450351 1181.5562 -330.08215 0 334100 -330.09102 -330.09102 3.1479534 10.198097 -8.9203049 8.1660685 -330.09102 0 334200 -330.09112 -330.09112 1.2054153 3.8850777 -4.056468 3.7876363 -330.09112 0 334300 -330.09113 -330.09113 -0.38434391 -0.17842517 -0.30666048 -0.66794609 -330.09113 0 334400 -330.09113 -330.09113 -0.053630256 -0.055300498 -0.029993364 -0.075596905 -330.09113 0 334500 -330.09113 -330.09113 -0.00210326 0.0074335807 -0.0077971635 -0.0059461972 -330.09113 0 334541 -330.09113 -330.09113 -3.8506338e-05 0.0022871604 -0.0036215903 0.0012189109 -330.09113 0 Loop time of 0.44974 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.082151356 -330.091125923 -330.091125923 Force two-norm initial, final = 1.52305 5.76443e-06 Force max component initial, final = 1.46474 4.49074e-06 Final line search alpha, max atom move = 1 4.49074e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36053 | 0.36053 | 0.36053 | 0.0 | 80.17 Neigh | 0.032996 | 0.032996 | 0.032996 | 0.0 | 7.34 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 3.18 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.11 Other | | 0.04129 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334541 -330.00574 -330.00574 380.87638 -58.69999 55.177061 1146.1521 -330.00574 0 334600 -330.0138 -330.0138 -51.746143 7.7853254 3.9773253 -167.00108 -330.0138 0 334700 -330.01392 -330.01392 2.3128842 5.2723938 2.7464722 -1.0802135 -330.01392 0 334800 -330.01393 -330.01393 -0.76493942 -0.28014995 -0.62772341 -1.3869449 -330.01393 0 334900 -330.01393 -330.01393 -0.021211617 -0.056160054 -0.0093173737 0.0018425776 -330.01393 0 335000 -330.01393 -330.01393 -0.055765312 -0.065923674 -0.090193427 -0.011178834 -330.01393 0 335100 -330.01393 -330.01393 -0.065513194 -0.066010018 -0.083021922 -0.047507642 -330.01393 0 335200 -330.01393 -330.01393 -0.0018979666 -0.0032279675 -0.0064662731 0.0040003407 -330.01393 0 335300 -330.01393 -330.01393 3.8596831e-06 1.3626676e-05 -0.00032291258 0.00032086495 -330.01393 0 335400 -330.01393 -330.01393 2.4490486e-09 5.154083e-09 -3.5704283e-09 5.7634912e-09 -330.01393 0 335500 -330.01393 -330.01393 -1.0039281e-08 -8.3017458e-09 -1.1879626e-08 -9.9364722e-09 -330.01393 0 335505 -330.01393 -330.01393 -8.7099834e-10 3.8954252e-09 1.7393059e-09 -8.2477261e-09 -330.01393 0 Loop time of 0.836256 on 1 procs for 964 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 = -330.00573939 -330.013930647 -330.013930647 Force two-norm initial, final = 1.47758 1.43765e-11 Force max component initial, final = 1.42126 1.02253e-11 Final line search alpha, max atom move = 1 1.02253e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69038 | 0.69038 | 0.69038 | 0.0 | 82.56 Neigh | 0.040726 | 0.040726 | 0.040726 | 0.0 | 4.87 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 3.05 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.11 Other | | 0.07846 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 335505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335505 -329.93554 -329.93554 356.61403 -57.757389 57.762103 1069.8374 -329.93554 0 335600 -329.94246 -329.94246 -6.6247618 -2.4497039 7.2286405 -24.653222 -329.94246 0 335700 -329.94249 -329.94249 -0.22417925 0.62008266 -0.93353423 -0.35908618 -329.94249 0 335800 -329.94249 -329.94249 -0.31357417 -0.27816404 -0.49644881 -0.16610966 -329.94249 0 335900 -329.94249 -329.94249 -0.13601735 0.042703187 -0.35321544 -0.097539799 -329.94249 0 336000 -329.94249 -329.94249 -0.028153724 -0.013419822 0.027177085 -0.098218435 -329.94249 0 336023 -329.94249 -329.94249 0.00085408684 0.0027035476 -0.0009778483 0.00083656119 -329.94249 0 Loop time of 0.439837 on 1 procs for 518 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 = -329.93553963 -329.942486898 -329.942486898 Force two-norm initial, final = 1.37852 1.66328e-05 Force max component initial, final = 1.32701 3.45903e-06 Final line search alpha, max atom move = 1 3.45903e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35523 | 0.35523 | 0.35523 | 0.0 | 80.76 Neigh | 0.029719 | 0.029719 | 0.029719 | 0.0 | 6.76 Comm | 0.014022 | 0.014022 | 0.014022 | 0.0 | 3.19 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.12 Other | | 0.04027 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336023 -329.87423 -329.87423 320.27615 -52.38436 56.325679 956.88713 -329.87423 0 336100 -329.87962 -329.87962 -2.518917 -9.7767616 -3.0595914 5.2796019 -329.87962 0 336200 -329.87966 -329.87966 2.8063466 1.1702956 4.1140619 3.1346821 -329.87966 0 336300 -329.87967 -329.87967 0.27449824 0.35617201 0.28934523 0.17797748 -329.87967 0 336400 -329.87967 -329.87967 1.2520508 0.95931952 2.1281743 0.66865868 -329.87967 0 336500 -329.87967 -329.87967 -0.095033117 -0.069566684 -0.022054573 -0.1934781 -329.87967 0 336600 -329.87967 -329.87967 -0.0063859881 -0.017588217 -0.011228605 0.0096588574 -329.87967 0 336680 -329.87967 -329.87967 -0.0053777296 -0.0064996292 -0.0045010237 -0.0051325361 -329.87967 0 Loop time of 0.575081 on 1 procs for 657 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 = -329.874227252 -329.879665636 -329.879665636 Force two-norm initial, final = 1.23237 1.40338e-05 Force max component initial, final = 1.18725 8.06769e-06 Final line search alpha, max atom move = 1 8.06769e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46675 | 0.46675 | 0.46675 | 0.0 | 81.16 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 6.37 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 3.11 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.12 Other | | 0.05307 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 336680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336680 -329.82279 -329.82279 269.58348 -54.81696 48.93878 814.62863 -329.82279 0 336700 -329.82636 -329.82636 -103.93157 -74.07375 -146.74778 -90.973173 -329.82636 0 336800 -329.82667 -329.82667 0.70135618 -3.0730386 0.74426748 4.4328397 -329.82667 0 336900 -329.82667 -329.82667 0.20367842 0.19769927 0.34519385 0.068142129 -329.82667 0 337000 -329.82667 -329.82667 -0.14845858 -0.18173547 -0.1694196 -0.094220669 -329.82667 0 337100 -329.82667 -329.82667 0.0098839267 0.039026294 0.021047222 -0.030421736 -329.82667 0 337200 -329.82667 -329.82667 0.002589754 0.0014493354 0.0025377818 0.0037821446 -329.82667 0 337300 -329.82667 -329.82667 -2.8298773e-07 3.026263e-05 -6.1331455e-05 3.0219862e-05 -329.82667 0 337374 -329.82667 -329.82667 8.1003523e-07 -9.4555453e-08 4.9378133e-07 2.0308798e-06 -329.82667 0 Loop time of 0.527234 on 1 procs for 694 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 = -329.822792368 -329.826671459 -329.826671459 Force two-norm initial, final = 1.0493 2.6009e-09 Force max component initial, final = 1.01101 2.52019e-09 Final line search alpha, max atom move = 1 2.52019e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43472 | 0.43472 | 0.43472 | 0.0 | 82.45 Neigh | 0.028692 | 0.028692 | 0.028692 | 0.0 | 5.44 Comm | 0.016269 | 0.016269 | 0.016269 | 0.0 | 3.09 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.11 Other | | 0.04683 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 81 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 : 337374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337374 -329.78117 -329.78117 213.78732 -53.862598 38.726178 656.49837 -329.78117 0 337400 -329.78348 -329.78348 35.658145 37.109671 31.056389 38.808376 -329.78348 0 337500 -329.78367 -329.78367 2.6058161 1.1097269 2.0222006 4.6855209 -329.78367 0 337600 -329.78367 -329.78367 0.013407078 1.083748 -0.10592339 -0.93760339 -329.78367 0 337700 -329.78367 -329.78367 0.003443648 0.024676525 0.022989289 -0.037334871 -329.78367 0 337800 -329.78367 -329.78367 -0.006759313 -0.00775091 -0.007396224 -0.005130805 -329.78367 0 337900 -329.78367 -329.78367 7.0948933e-07 -2.1505499e-06 -1.8754467e-07 4.4665626e-06 -329.78367 0 337906 -329.78367 -329.78367 5.4154527e-05 6.4777587e-05 5.4340591e-05 4.3345401e-05 -329.78367 0 Loop time of 0.418264 on 1 procs for 532 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 = -329.781171386 -329.783668838 -329.783668838 Force two-norm initial, final = 0.846067 1.1837e-07 Force max component initial, final = 0.814943 8.04341e-08 Final line search alpha, max atom move = 1 8.04341e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34019 | 0.34019 | 0.34019 | 0.0 | 81.33 Neigh | 0.027369 | 0.027369 | 0.027369 | 0.0 | 6.54 Comm | 0.013015 | 0.013015 | 0.013015 | 0.0 | 3.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.11 Other | | 0.03713 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 337906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337906 -329.74932 -329.74932 162.88638 -34.48388 28.782785 494.36023 -329.74932 0 338000 -329.75072 -329.75072 -6.0428647 -14.677977 10.755707 -14.206323 -329.75072 0 338100 -329.75074 -329.75074 -0.50485433 -0.010391151 -0.48188073 -1.0222911 -329.75074 0 338200 -329.75074 -329.75074 -0.59093537 -0.041643258 -0.87956058 -0.85160227 -329.75074 0 338300 -329.75074 -329.75074 0.021498958 -0.18307288 0.095766545 0.15180321 -329.75074 0 338400 -329.75074 -329.75074 0.00015472367 0.00069458951 0.0015335771 -0.0017639956 -329.75074 0 338500 -329.75074 -329.75074 -2.3333305e-06 5.3685138e-05 -2.1881183e-05 -3.8803947e-05 -329.75074 0 338600 -329.75074 -329.75074 -1.0877865e-06 -1.0346441e-06 -1.2934413e-06 -9.3527417e-07 -329.75074 0 338695 -329.75074 -329.75074 -1.5156731e-07 -9.7418471e-09 -1.3292482e-07 -3.1203525e-07 -329.75074 0 Loop time of 0.567473 on 1 procs for 789 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 = -329.749320127 -329.750736521 -329.750736521 Force two-norm initial, final = 0.636415 4.22028e-10 Force max component initial, final = 0.613785 3.87393e-10 Final line search alpha, max atom move = 1 3.87393e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47033 | 0.47033 | 0.47033 | 0.0 | 82.88 Neigh | 0.02953 | 0.02953 | 0.02953 | 0.0 | 5.20 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 3.06 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.11 Other | | 0.04952 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338695 -329.72773 -329.72773 115.98369 -2.8348621 19.472432 331.31351 -329.72773 0 338700 -329.72814 -329.72814 -30.974001 -62.827749 -118.04656 87.952308 -329.72814 0 338800 -329.72837 -329.72837 -0.72104785 -0.97905068 -0.92836019 -0.25573268 -329.72837 0 338900 -329.72837 -329.72837 -0.49331587 -0.58222605 -0.91296812 0.01524657 -329.72837 0 339000 -329.72837 -329.72837 -0.37626983 -0.63950293 -0.71079644 0.22148987 -329.72837 0 339100 -329.72837 -329.72837 -0.0016854538 0.0071857087 0.018656647 -0.030898717 -329.72837 0 339200 -329.72837 -329.72837 0.020550737 0.015598538 0.024441177 0.021612495 -329.72837 0 339300 -329.72837 -329.72837 -0.00025938245 -0.0012947181 -0.00016644661 0.0006830174 -329.72837 0 339400 -329.72837 -329.72837 -2.8885503e-07 -2.340902e-05 3.2190509e-05 -9.6480548e-06 -329.72837 0 339500 -329.72837 -329.72837 1.2797566e-07 9.0839301e-08 4.6538702e-08 2.4654897e-07 -329.72837 0 339580 -329.72837 -329.72837 -3.50612e-09 -8.6937564e-09 -3.4750363e-09 1.6504326e-09 -329.72837 0 Loop time of 0.679412 on 1 procs for 885 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 = -329.727727768 -329.72837288 -329.72837288 Force two-norm initial, final = 0.425655 1.19068e-11 Force max component initial, final = 0.411408 1.07968e-11 Final line search alpha, max atom move = 1 1.07968e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5712 | 0.5712 | 0.5712 | 0.0 | 84.07 Neigh | 0.024378 | 0.024378 | 0.024378 | 0.0 | 3.59 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 3.00 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.12 Other | | 0.06251 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339580 -329.71714 -329.71714 61.868849 12.875741 9.8268409 162.90397 -329.71714 0 339600 -329.71729 -329.71729 7.4872487 16.774698 -3.51146 9.1985083 -329.71729 0 339700 -329.7173 -329.7173 -0.022436146 -0.22745764 -1.4109215 1.5710707 -329.7173 0 339800 -329.7173 -329.7173 -0.7657504 -0.19840504 -0.81201838 -1.2868278 -329.7173 0 339900 -329.7173 -329.7173 0.10442677 0.034157379 -0.035895922 0.31501884 -329.7173 0 340000 -329.7173 -329.7173 0.024092721 0.02610765 0.024529227 0.021641287 -329.7173 0 340100 -329.7173 -329.7173 -0.00032670486 -0.00021576463 -0.00031741143 -0.00044693851 -329.7173 0 340200 -329.7173 -329.7173 6.8830945e-06 6.0624108e-06 2.9779405e-06 1.1608932e-05 -329.7173 0 340300 -329.7173 -329.7173 -3.9666011e-07 -2.1873703e-07 -3.3190425e-07 -6.3933905e-07 -329.7173 0 340400 -329.7173 -329.7173 -4.6517265e-09 -3.8741469e-09 -4.3618458e-09 -5.7191867e-09 -329.7173 0 340445 -329.7173 -329.7173 -8.6275505e-10 -8.9781565e-09 -4.3416093e-09 1.0731501e-08 -329.7173 0 Loop time of 0.667629 on 1 procs for 865 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 = -329.717135486 -329.717302763 -329.717302763 Force two-norm initial, final = 0.21029 1.82585e-11 Force max component initial, final = 0.202307 1.33272e-11 Final line search alpha, max atom move = 1 1.33272e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57532 | 0.57532 | 0.57532 | 0.0 | 86.17 Neigh | 0.0072205 | 0.0072205 | 0.0072205 | 0.0 | 1.08 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 2.90 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.16 Other | | 0.06446 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340445 -329.71793 -329.71793 -3.8097574 -0.27724605 -0.34821065 -10.803816 -329.71793 0 340500 -329.71795 -329.71795 -1.1987663 -0.32334335 -1.808183 -1.4647726 -329.71795 0 340600 -329.71795 -329.71795 0.0049255636 -0.039625332 0.16208063 -0.1076786 -329.71795 0 340700 -329.71795 -329.71795 -0.013315605 -0.034045914 0.010520605 -0.016421505 -329.71795 0 340768 -329.71795 -329.71795 -0.0022402307 -0.00096507116 -0.0039372667 -0.0018183543 -329.71795 0 Loop time of 0.241792 on 1 procs for 323 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.717930746 -329.717945864 -329.717945864 Force two-norm initial, final = 0.0210359 8.278e-06 Force max component initial, final = 0.0134178 4.88986e-06 Final line search alpha, max atom move = 1 4.88986e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20807 | 0.20807 | 0.20807 | 0.0 | 86.05 Neigh | 0.0037632 | 0.0037632 | 0.0037632 | 0.0 | 1.56 Comm | 0.006999 | 0.006999 | 0.006999 | 0.0 | 2.89 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.11 Other | | 0.02265 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 340768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340768 -329.73001 -329.73001 -66.342465 -11.200746 -10.018566 -177.80808 -329.73001 0 340800 -329.73021 -329.73021 -1.9547929 -4.4690616 0.88735384 -2.282671 -329.73021 0 340900 -329.73022 -329.73022 -0.2222987 -0.60793549 0.053562262 -0.11252288 -329.73022 0 341000 -329.73022 -329.73022 -0.14360345 -0.22855563 -0.035056346 -0.16719839 -329.73022 0 341100 -329.73022 -329.73022 -0.2015502 -0.21335331 0.032179626 -0.42347692 -329.73022 0 341200 -329.73022 -329.73022 0.029268102 0.044722318 -0.035139609 0.078221599 -329.73022 0 341300 -329.73022 -329.73022 0.0011473513 0.0026275089 -0.00036319401 0.0011777389 -329.73022 0 341319 -329.73022 -329.73022 0.0022924512 -3.5245947e-05 0.001019583 0.0058930166 -329.73022 0 Loop time of 0.429821 on 1 procs for 551 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 = -329.730010322 -329.730219835 -329.730219835 Force two-norm initial, final = 0.229553 9.6793e-06 Force max component initial, final = 0.220827 7.31882e-06 Final line search alpha, max atom move = 1 7.31882e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36352 | 0.36352 | 0.36352 | 0.0 | 84.57 Neigh | 0.012789 | 0.012789 | 0.012789 | 0.0 | 2.98 Comm | 0.012903 | 0.012903 | 0.012903 | 0.0 | 3.00 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.12 Other | | 0.03998 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 341319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341319 -329.75286 -329.75286 -113.8708 6.2460466 -18.313538 -329.5449 -329.75286 0 341400 -329.75355 -329.75355 -1.4700674 4.2346997 -2.74036 -5.9045418 -329.75355 0 341500 -329.75356 -329.75356 0.92411749 1.9478313 0.3941596 0.43036158 -329.75356 0 341600 -329.75356 -329.75356 0.39938775 0.54165046 0.22134795 0.43516483 -329.75356 0 341700 -329.75356 -329.75356 -0.0018965925 -0.026108962 -0.013777936 0.03419712 -329.75356 0 341800 -329.75356 -329.75356 0.12779213 0.096989674 0.1915632 0.094823504 -329.75356 0 341900 -329.75356 -329.75356 0.038206666 0.018612756 0.046735193 0.049272049 -329.75356 0 342000 -329.75356 -329.75356 0.00014101703 -0.00096385715 0.00040494039 0.00098196784 -329.75356 0 342041 -329.75356 -329.75356 -8.4152502e-06 -5.5940959e-05 -1.2253447e-05 4.2948654e-05 -329.75356 0 Loop time of 0.54178 on 1 procs for 722 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 = -329.752862182 -329.753557247 -329.753557247 Force two-norm initial, final = 0.423938 3.19424e-07 Force max component initial, final = 0.409251 6.98973e-08 Final line search alpha, max atom move = 1 6.98973e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45232 | 0.45232 | 0.45232 | 0.0 | 83.49 Neigh | 0.022762 | 0.022762 | 0.022762 | 0.0 | 4.20 Comm | 0.016352 | 0.016352 | 0.016352 | 0.0 | 3.02 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.12 Other | | 0.0496 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 342041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342041 -329.78577 -329.78577 -154.40815 34.177257 -25.796805 -471.6049 -329.78577 0 342100 -329.78719 -329.78719 2.1486103 12.094983 -0.079428175 -5.5697243 -329.78719 0 342200 -329.78721 -329.78721 -1.6889324 -2.5234675 -4.4715296 1.9281998 -329.78721 0 342300 -329.78721 -329.78721 0.094705289 0.1616855 0.076607421 0.045822948 -329.78721 0 342400 -329.78721 -329.78721 -0.022401922 0.034770162 -0.013594746 -0.088381181 -329.78721 0 342500 -329.78721 -329.78721 -0.040104122 0.039041067 -0.15236446 -0.0069889678 -329.78721 0 342600 -329.78721 -329.78721 7.2671119e-05 0.00021463718 0.00026674199 -0.00026336581 -329.78721 0 342700 -329.78721 -329.78721 -6.8672913e-05 -0.00050645451 3.6095384e-05 0.00026434039 -329.78721 0 342800 -329.78721 -329.78721 1.4031289e-08 9.3649806e-09 6.3836664e-08 -3.1107776e-08 -329.78721 0 342836 -329.78721 -329.78721 5.752888e-09 1.8815498e-08 9.9037321e-09 -1.1460566e-08 -329.78721 0 Loop time of 0.588388 on 1 procs for 795 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.785769837 -329.787207706 -329.787207706 Force two-norm initial, final = 0.607727 4.30468e-11 Force max component initial, final = 0.58561 2.33592e-11 Final line search alpha, max atom move = 1 2.33592e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48918 | 0.48918 | 0.48918 | 0.0 | 83.14 Neigh | 0.027757 | 0.027757 | 0.027757 | 0.0 | 4.72 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 3.05 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.11 Other | | 0.05269 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 342836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342836 -329.82838 -329.82838 -199.91838 46.116559 -33.690208 -612.18148 -329.82838 0 342900 -329.8308 -329.8308 16.332789 43.849665 -2.4414048 7.590107 -329.8308 0 343000 -329.83084 -329.83084 -0.97917847 -0.69152641 -2.8893259 0.64331695 -329.83084 0 343100 -329.83084 -329.83084 -0.59224596 -1.1981246 -1.4591879 0.88057456 -329.83084 0 343200 -329.83084 -329.83084 -0.057873843 -0.10442845 -0.064291062 -0.00490202 -329.83084 0 343281 -329.83084 -329.83084 -0.035272261 0.058332466 -0.10079473 -0.063354522 -329.83084 0 Loop time of 0.355147 on 1 procs for 445 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 = -329.828376213 -329.830843569 -329.830843569 Force two-norm initial, final = 0.7887 0.000170607 Force max component initial, final = 0.760064 0.000125121 Final line search alpha, max atom move = 1 0.000125121 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28307 | 0.28307 | 0.28307 | 0.0 | 79.70 Neigh | 0.028612 | 0.028612 | 0.028612 | 0.0 | 8.06 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 3.28 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.11 Other | | 0.03134 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 343281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343281 -329.88093 -329.88093 -251.04239 39.614243 -42.091628 -750.6498 -329.88093 0 343300 -329.88442 -329.88442 -68.419878 -84.188783 -18.248506 -102.82234 -329.88442 0 343400 -329.88472 -329.88472 1.4817557 1.3964211 0.97916954 2.0696764 -329.88472 0 343500 -329.88472 -329.88472 -0.13952587 -0.92816023 0.22735776 0.28222486 -329.88472 0 343600 -329.88472 -329.88472 -0.44299148 -0.62023182 1.0020636 -1.7108062 -329.88472 0 343700 -329.88472 -329.88472 0.045554206 0.045902575 0.061171155 0.029588888 -329.88472 0 343800 -329.88472 -329.88472 0.083014428 0.074136966 0.084914884 0.089991434 -329.88472 0 343881 -329.88472 -329.88472 -0.0083417561 -0.008873488 0.0017758184 -0.017927599 -329.88472 0 Loop time of 0.466079 on 1 procs for 600 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 = -329.880931037 -329.884720912 -329.884720912 Force two-norm initial, final = 0.965453 5.40514e-05 Force max component initial, final = 0.93181 2.22566e-05 Final line search alpha, max atom move = 1 2.22566e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37648 | 0.37648 | 0.37648 | 0.0 | 80.78 Neigh | 0.032876 | 0.032876 | 0.032876 | 0.0 | 7.05 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 3.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.12 Other | | 0.04112 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 343881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343881 -329.94378 -329.94378 -296.68312 32.200505 -48.132163 -874.11772 -329.94378 0 343900 -329.94863 -329.94863 -80.438209 -79.336684 4.0867511 -166.0647 -329.94863 0 344000 -329.94905 -329.94905 -15.213561 -21.940608 -4.7779153 -18.922159 -329.94905 0 344100 -329.94906 -329.94906 1.4095498 0.22826263 2.0534566 1.9469302 -329.94906 0 344200 -329.94906 -329.94906 0.36136532 0.24121035 0.61803134 0.22485428 -329.94906 0 344300 -329.94906 -329.94906 0.0021159035 -0.077486429 -0.14852533 0.23235947 -329.94906 0 344400 -329.94906 -329.94906 -0.0049158629 0.0069157004 -0.025870176 0.0042068866 -329.94906 0 344500 -329.94906 -329.94906 -0.034878728 -0.063809073 -0.017026039 -0.023801072 -329.94906 0 344586 -329.94906 -329.94906 -7.022542e-06 -0.00036496544 2.4387921e-05 0.00031950989 -329.94906 0 Loop time of 0.560137 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.943782839 -329.949060794 -329.949060794 Force two-norm initial, final = 1.12329 2.07762e-06 Force max component initial, final = 1.08482 6.15802e-07 Final line search alpha, max atom move = 1 6.15802e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45043 | 0.45043 | 0.45043 | 0.0 | 80.41 Neigh | 0.040544 | 0.040544 | 0.040544 | 0.0 | 7.24 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 3.22 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.12 Other | | 0.05038 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344586 -330.01621 -330.01621 -324.92404 37.416385 -49.375031 -962.81347 -330.01621 0 344600 -330.02211 -330.02211 13.623013 91.671444 5.6356692 -56.438076 -330.02211 0 344700 -330.02285 -330.02285 -0.62759795 -0.87060843 -0.04014666 -0.97203875 -330.02285 0 344800 -330.02285 -330.02285 0.2718987 0.35920751 0.37348511 0.083003466 -330.02285 0 344900 -330.02285 -330.02285 0.11547091 -0.086238401 0.49957841 -0.066927275 -330.02285 0 345000 -330.02285 -330.02285 0.019615943 0.20389418 0.16450586 -0.3095522 -330.02285 0 345100 -330.02285 -330.02285 0.0010032094 -0.026086754 -0.005886304 0.034982686 -330.02285 0 345200 -330.02285 -330.02285 -1.1060381e-05 -9.2582625e-05 -8.6533578e-05 0.00014593506 -330.02285 0 345226 -330.02285 -330.02285 -1.21383e-05 -4.2302095e-06 -8.3798051e-06 -2.3804886e-05 -330.02285 0 Loop time of 0.480488 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 = -330.016214698 -330.022852153 -330.022852153 Force two-norm initial, final = 1.23771 7.283e-08 Force max component initial, final = 1.19457 2.95401e-08 Final line search alpha, max atom move = 1 2.95401e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39548 | 0.39548 | 0.39548 | 0.0 | 82.31 Neigh | 0.025687 | 0.025687 | 0.025687 | 0.0 | 5.35 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 3.12 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.04365 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345226 -330.09543 -330.09543 -335.1406 44.556447 -47.334001 -1002.6443 -330.09543 0 345300 -330.10296 -330.10296 -13.569365 -33.159442 -10.86483 3.3161778 -330.10296 0 345400 -330.10302 -330.10302 -1.121147 -6.4119147 11.579232 -8.5307585 -330.10302 0 345500 -330.10302 -330.10302 -0.032190339 0.29826882 -0.32158548 -0.073254362 -330.10302 0 345600 -330.10302 -330.10302 -0.18361624 -1.9074459 -0.26321105 1.6198082 -330.10302 0 345700 -330.10302 -330.10302 -0.010008475 -0.1603729 -0.040825329 0.17117281 -330.10302 0 345800 -330.10302 -330.10302 -0.0036937048 -0.0050071686 -0.0033285772 -0.0027453688 -330.10302 0 345827 -330.10302 -330.10302 -0.00011318307 -0.00012573025 -0.00012319949 -9.0619487e-05 -330.10302 0 Loop time of 0.454721 on 1 procs for 601 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095431517 -330.103016529 -330.103016529 Force two-norm initial, final = 1.29062 2.68171e-07 Force max component initial, final = 1.24362 1.55865e-07 Final line search alpha, max atom move = 1 1.55865e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37172 | 0.37172 | 0.37172 | 0.0 | 81.75 Neigh | 0.027552 | 0.027552 | 0.027552 | 0.0 | 6.06 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 3.15 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.12 Other | | 0.04045 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 345827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345827 -330.17662 -330.17662 -334.31928 33.745569 -45.388851 -991.31456 -330.17662 0 345900 -330.1844 -330.1844 -15.826706 -32.442011 29.340922 -44.37903 -330.1844 0 346000 -330.18456 -330.18456 -10.745172 -7.6873629 -14.989623 -9.5585306 -330.18456 0 346100 -330.18456 -330.18456 0.26561455 -2.1239343 1.5572633 1.3635146 -330.18456 0 346200 -330.18457 -330.18457 -0.1931222 -0.13825688 -0.17481448 -0.26629524 -330.18457 0 346300 -330.18457 -330.18457 0.20030173 0.3086935 0.10016356 0.19204814 -330.18457 0 346400 -330.18457 -330.18457 0.1856736 0.18155401 0.12726706 0.24819973 -330.18457 0 346500 -330.18457 -330.18457 0.051176577 0.045212465 0.021848195 0.086469072 -330.18457 0 346600 -330.18457 -330.18457 0.00016920419 0.00016368495 0.00018270623 0.00016122138 -330.18457 0 346604 -330.18457 -330.18457 0.0011765634 0.0011838307 0.0012600147 0.0010858449 -330.18457 0 Loop time of 0.609162 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176621842 -330.184565135 -330.184565135 Force two-norm initial, final = 1.27782 2.53525e-06 Force max component initial, final = 1.2292 1.56197e-06 Final line search alpha, max atom move = 1 1.56197e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48491 | 0.48491 | 0.48491 | 0.0 | 79.60 Neigh | 0.050359 | 0.050359 | 0.050359 | 0.0 | 8.27 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 3.26 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.11 Other | | 0.05321 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 148 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 : 346604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346604 -330.25362 -330.25362 -323.32542 -0.78299864 -42.998788 -926.19447 -330.25362 0 346700 -330.26108 -330.26108 13.58703 39.78615 28.742554 -27.767614 -330.26108 0 346800 -330.26115 -330.26115 -2.1793276 -5.2206907 0.23314809 -1.5504401 -330.26115 0 346900 -330.26115 -330.26115 -0.45214733 -0.0046850901 -0.38827624 -0.96348067 -330.26115 0 347000 -330.26115 -330.26115 -0.02977749 -0.16575554 0.17666626 -0.10024319 -330.26115 0 347100 -330.26115 -330.26115 -0.0048251345 -0.0038340607 0.0011732844 -0.011814627 -330.26115 0 347200 -330.26115 -330.26115 -8.2176253e-06 0.00014832004 -0.00010953092 -6.3441997e-05 -330.26115 0 347300 -330.26115 -330.26115 4.2860754e-08 6.9913069e-06 7.0215199e-06 -1.3884245e-05 -330.26115 0 347400 -330.26115 -330.26115 -8.9426883e-09 -2.4682714e-08 4.3412838e-08 -4.5558188e-08 -330.26115 0 347402 -330.26115 -330.26115 4.9169691e-09 9.4705725e-09 2.4070277e-10 5.039632e-09 -330.26115 0 Loop time of 0.594584 on 1 procs for 798 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 = -330.253622216 -330.261147978 -330.261147978 Force two-norm initial, final = 1.19547 1.7068e-11 Force max component initial, final = 1.14812 1.17337e-11 Final line search alpha, max atom move = 1 1.17337e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48306 | 0.48306 | 0.48306 | 0.0 | 81.24 Neigh | 0.039356 | 0.039356 | 0.039356 | 0.0 | 6.62 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 3.14 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.11 Other | | 0.05269 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 115 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347402 -330.31939 -330.31939 -291.16888 -48.278763 -35.26077 -789.9671 -330.31939 0 347500 -330.32541 -330.32541 -7.2756526 -3.643341 -9.9958503 -8.1877667 -330.32541 0 347600 -330.32544 -330.32544 0.070285449 0.070526322 -0.22872036 0.36905038 -330.32544 0 347700 -330.32544 -330.32544 -0.18102903 0.32264809 -0.42736707 -0.43836812 -330.32544 0 347800 -330.32544 -330.32544 0.23965426 0.31902626 0.066071859 0.33386465 -330.32544 0 347900 -330.32544 -330.32544 -0.016966631 -0.019795699 -0.01311871 -0.017985485 -330.32544 0 348000 -330.32544 -330.32544 -0.0003473091 -0.0040900439 0.0019423661 0.0011057505 -330.32544 0 348100 -330.32544 -330.32544 0.00081624064 0.00070279908 0.00074809515 0.00099782769 -330.32544 0 348200 -330.32544 -330.32544 9.9793256e-07 1.6909544e-06 -3.5083843e-07 1.6536817e-06 -330.32544 0 348280 -330.32544 -330.32544 1.6032091e-08 1.9867077e-08 4.1946578e-09 2.4034538e-08 -330.32544 0 Loop time of 0.625333 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.319388499 -330.325444912 -330.325444912 Force two-norm initial, final = 1.02297 4.62555e-11 Force max component initial, final = 0.978984 2.97914e-11 Final line search alpha, max atom move = 1 2.97914e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51784 | 0.51784 | 0.51784 | 0.0 | 82.81 Neigh | 0.030668 | 0.030668 | 0.030668 | 0.0 | 4.90 Comm | 0.019493 | 0.019493 | 0.019493 | 0.0 | 3.12 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.11 Other | | 0.05649 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 348280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348280 -330.36653 -330.36653 -215.81211 -84.443893 -14.23863 -548.7538 -330.36653 0 348300 -330.36954 -330.36954 73.087022 53.704402 66.288153 99.268511 -330.36954 0 348400 -330.36991 -330.36991 3.7206014 15.567201 -6.6394419 2.2340454 -330.36991 0 348500 -330.36993 -330.36993 0.070690857 0.056489819 0.061279249 0.094303503 -330.36993 0 348600 -330.36993 -330.36993 -0.01380329 -0.041828669 -0.077092706 0.077511504 -330.36993 0 348700 -330.36993 -330.36993 -0.15872841 -0.064422538 -0.11069889 -0.3010638 -330.36993 0 348800 -330.36993 -330.36993 0.00013068315 0.00088454674 -0.0020985363 0.001606039 -330.36993 0 348900 -330.36993 -330.36993 -6.9749191e-08 2.1566004e-06 -1.0780792e-06 -1.2877688e-06 -330.36993 0 349000 -330.36993 -330.36993 -3.325893e-07 -5.6195086e-07 -1.1627824e-07 -3.1953879e-07 -330.36993 0 349093 -330.36993 -330.36993 -3.4609474e-09 -2.4460114e-09 -9.8504382e-10 -6.951787e-09 -330.36993 0 Loop time of 0.597458 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366529117 -330.369925485 -330.369925485 Force two-norm initial, final = 0.718193 1.13774e-11 Force max component initial, final = 0.679879 8.61418e-12 Final line search alpha, max atom move = 1 8.61418e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49298 | 0.49298 | 0.49298 | 0.0 | 82.51 Neigh | 0.031248 | 0.031248 | 0.031248 | 0.0 | 5.23 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 3.11 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.05383 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 349093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349093 -330.38895 -330.38895 -81.731877 -85.152255 27.028165 -187.07154 -330.38895 0 349100 -330.38936 -330.38936 -11.189863 -14.718943 -17.651611 -1.1990352 -330.38936 0 349200 -330.38956 -330.38956 -1.3957302 0.39898332 -0.1475611 -4.4386127 -330.38956 0 349300 -330.38956 -330.38956 -2.0226655 -4.6530592 -1.5922044 0.17726699 -330.38956 0 349400 -330.38956 -330.38956 -1.3633764 -1.9680525 -0.45636746 -1.6657093 -330.38956 0 349500 -330.38956 -330.38956 -0.16977592 0.11605775 -0.18341346 -0.44197204 -330.38956 0 349600 -330.38956 -330.38956 -0.00081431895 0.0003354203 -0.0017601597 -0.0010182174 -330.38956 0 349700 -330.38956 -330.38956 -5.0226197e-06 -4.8427337e-06 -5.5735177e-06 -4.6516079e-06 -330.38956 0 349800 -330.38956 -330.38956 -1.0728844e-08 5.1335782e-08 2.0562158e-08 -1.0408447e-07 -330.38956 0 349825 -330.38956 -330.38956 1.1017676e-08 1.7676842e-08 8.5603298e-10 1.4520154e-08 -330.38956 0 Loop time of 0.525145 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388952602 -330.389564919 -330.389564919 Force two-norm initial, final = 0.270623 3.03506e-11 Force max component initial, final = 0.231723 2.1895e-11 Final line search alpha, max atom move = 1 2.1895e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44496 | 0.44496 | 0.44496 | 0.0 | 84.73 Neigh | 0.01488 | 0.01488 | 0.01488 | 0.0 | 2.83 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 3.01 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.12 Other | | 0.04869 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 349825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349825 -330.38299 -330.38299 106.01943 -61.833106 95.54835 284.34304 -330.38299 0 349900 -330.38375 -330.38375 12.42245 3.6177724 25.247905 8.4016725 -330.38375 0 350000 -330.38376 -330.38376 0.79242546 1.2629925 1.8403895 -0.72610563 -330.38376 0 350100 -330.38376 -330.38376 0.67442911 0.76562239 1.3877925 -0.1301276 -330.38376 0 350200 -330.38376 -330.38376 0.29306883 0.99911987 -1.736806 1.6168926 -330.38376 0 350300 -330.38376 -330.38376 0.0008858987 0.0031323979 0.1406272 -0.1411019 -330.38376 0 350400 -330.38376 -330.38376 0.0078852762 -0.027861971 -0.050090023 0.10160782 -330.38376 0 350500 -330.38376 -330.38376 0.10431224 0.097076625 0.15841095 0.057449157 -330.38376 0 350600 -330.38376 -330.38376 -0.0057055607 -0.021086718 0.0049065593 -0.00093652356 -330.38376 0 350700 -330.38376 -330.38376 -0.00015971187 -0.00062969099 0.0011835157 -0.0010329603 -330.38376 0 350800 -330.38376 -330.38376 1.8266518e-05 1.9593398e-05 2.0618602e-05 1.4587555e-05 -330.38376 0 350900 -330.38376 -330.38376 -3.9399543e-09 -1.7883595e-08 -1.7502055e-08 2.3565787e-08 -330.38376 0 350963 -330.38376 -330.38376 9.39437e-08 7.7094302e-08 5.3034736e-08 1.5170206e-07 -330.38376 0 Loop time of 0.823403 on 1 procs for 1138 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 = -330.382986105 -330.38376071 -330.38376071 Force two-norm initial, final = 0.394678 2.21866e-10 Force max component initial, final = 0.352183 1.87881e-10 Final line search alpha, max atom move = 1 1.87881e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70254 | 0.70254 | 0.70254 | 0.0 | 85.32 Neigh | 0.018102 | 0.018102 | 0.018102 | 0.0 | 2.20 Comm | 0.024548 | 0.024548 | 0.024548 | 0.0 | 2.98 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.12 Other | | 0.07703 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 350963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350963 -330.3526 -330.3526 219.88751 -78.101317 144.05292 593.71093 -330.3526 0 351000 -330.35528 -330.35528 36.47071 21.203953 50.379289 37.82889 -330.35528 0 351100 -330.35535 -330.35535 0.6672243 1.4211357 -0.55334849 1.1338857 -330.35535 0 351200 -330.35535 -330.35535 -1.0710634 -2.0458965 -0.4353357 -0.73195793 -330.35535 0 351300 -330.35536 -330.35536 -0.095162739 0.0071504807 -0.21436843 -0.078270263 -330.35536 0 351400 -330.35536 -330.35536 -0.042440379 0.072788886 -0.040102277 -0.16000774 -330.35536 0 351458 -330.35536 -330.35536 -0.02310098 -0.057267 0.020577212 -0.032613154 -330.35536 0 Loop time of 0.376325 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352604878 -330.355355171 -330.355355171 Force two-norm initial, final = 0.792813 0.00011533 Force max component initial, final = 0.735421 7.09647e-05 Final line search alpha, max atom move = 1 7.09647e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30262 | 0.30262 | 0.30262 | 0.0 | 80.42 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 7.49 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 3.20 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.11 Other | | 0.03299 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 351458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351458 -330.30671 -330.30671 266.38584 -107.17715 163.65358 742.68108 -330.30671 0 351500 -330.3107 -330.3107 -4.0258055 -6.5140502 5.4019648 -10.965331 -330.3107 0 351600 -330.31079 -330.31079 -0.0067663703 -0.37624502 0.57221854 -0.21627263 -330.31079 0 351700 -330.31079 -330.31079 0.35791977 -0.034324012 1.6398413 -0.531758 -330.31079 0 351800 -330.31079 -330.31079 0.11442238 0.061549723 0.090878788 0.19083862 -330.31079 0 351900 -330.31079 -330.31079 -0.0022511594 -0.013179213 -0.0059533695 0.012379105 -330.31079 0 352000 -330.31079 -330.31079 -4.4977641e-05 -4.8748925e-05 -3.262894e-05 -5.3555059e-05 -330.31079 0 352100 -330.31079 -330.31079 -1.8675442e-06 1.5567789e-06 -4.0739349e-06 -3.0854768e-06 -330.31079 0 352200 -330.31079 -330.31079 -5.1082336e-08 -1.2601034e-07 -4.8538452e-08 2.130178e-08 -330.31079 0 352254 -330.31079 -330.31079 -6.4490857e-09 -2.3845913e-08 -2.887478e-09 7.386134e-09 -330.31079 0 Loop time of 0.708442 on 1 procs for 796 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306714706 -330.310794197 -330.310794197 Force two-norm initial, final = 0.988868 3.35357e-11 Force max component initial, final = 0.920088 2.95558e-11 Final line search alpha, max atom move = 1 2.95558e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57365 | 0.57365 | 0.57365 | 0.0 | 80.97 Neigh | 0.021865 | 0.021865 | 0.021865 | 0.0 | 3.09 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 2.65 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.09324 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 352254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352254 -330.26411 -330.26411 205.2272 50.260363 4.1770192 561.24422 -330.26411 0 352300 -330.26636 -330.26636 6.5463068 2.2572068 10.713528 6.6681853 -330.26636 0 352400 -330.26643 -330.26643 -0.8162759 -1.2435227 -0.68866005 -0.51664495 -330.26643 0 352500 -330.26643 -330.26643 -0.28539524 -0.26084399 -0.11982816 -0.47551357 -330.26643 0 352600 -330.26643 -330.26643 -0.16085454 -0.11342269 -0.076055412 -0.29308551 -330.26643 0 352700 -330.26643 -330.26643 -0.0073493332 0.01265842 -0.02732363 -0.0073827896 -330.26643 0 352789 -330.26643 -330.26643 -0.0010477822 -0.00058888543 -0.0014873618 -0.0010670993 -330.26643 0 Loop time of 0.598284 on 1 procs for 535 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 = -330.264106166 -330.266431911 -330.266431911 Force two-norm initial, final = 0.7276 2.42589e-06 Force max component initial, final = 0.695435 1.84339e-06 Final line search alpha, max atom move = 1 1.84339e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49022 | 0.49022 | 0.49022 | 0.0 | 81.94 Neigh | 0.023808 | 0.023808 | 0.023808 | 0.0 | 3.98 Comm | 0.033235 | 0.033235 | 0.033235 | 0.0 | 5.55 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.09 Other | | 0.05039 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 352789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352789 -330.20307 -330.20307 293.32852 -115.59435 140.59889 854.98101 -330.20307 0 352800 -330.20756 -330.20756 -104.71625 -216.13968 -51.583177 -46.425893 -330.20756 0 352900 -330.20812 -330.20812 -20.006513 -29.073202 -10.614623 -20.331716 -330.20812 0 353000 -330.20813 -330.20813 0.015929086 -0.16745815 -0.41493601 0.63018142 -330.20813 0 353100 -330.20813 -330.20813 -0.47573981 -0.30531861 -0.92509164 -0.19680917 -330.20813 0 353200 -330.20813 -330.20813 -0.14404861 -0.074470142 -0.033941335 -0.32373436 -330.20813 0 353300 -330.20813 -330.20813 0.0055108618 0.011841291 -0.0043502796 0.0090415741 -330.20813 0 353400 -330.20813 -330.20813 3.8423469e-06 -0.00020519505 0.00016139236 5.5329734e-05 -330.20813 0 353500 -330.20813 -330.20813 8.6177117e-09 2.8640643e-08 -2.9169159e-08 2.6381652e-08 -330.20813 0 353600 -330.20813 -330.20813 2.8016771e-08 1.8481588e-08 2.6596351e-08 3.8972375e-08 -330.20813 0 353626 -330.20813 -330.20813 -4.4571055e-09 -3.7143165e-09 1.3965789e-08 -2.3622789e-08 -330.20813 0 Loop time of 0.833306 on 1 procs for 837 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 = -330.203072046 -330.208130115 -330.208130115 Force two-norm initial, final = 1.1255 3.47124e-11 Force max component initial, final = 1.05955 2.92695e-11 Final line search alpha, max atom move = 1 2.92695e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68875 | 0.68875 | 0.68875 | 0.0 | 82.65 Neigh | 0.038155 | 0.038155 | 0.038155 | 0.0 | 4.58 Comm | 0.022237 | 0.022237 | 0.022237 | 0.0 | 2.67 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.10 Other | | 0.08316 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 353626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353626 -330.14413 -330.14413 282.82248 -113.26564 134.56565 827.16744 -330.14413 0 353700 -330.14868 -330.14868 -0.76651284 1.7011389 -4.3433661 0.34268875 -330.14868 0 353800 -330.14874 -330.14874 -0.45188079 -1.2099337 1.1212221 -1.2669308 -330.14874 0 353900 -330.14874 -330.14874 0.26696897 0.26040373 0.59537162 -0.054868441 -330.14874 0 354000 -330.14874 -330.14874 0.00013003771 -0.0029827258 0.0012728311 0.0021000078 -330.14874 0 354100 -330.14874 -330.14874 3.2314002e-06 2.076743e-06 -6.6553209e-06 1.4272779e-05 -330.14874 0 354200 -330.14874 -330.14874 4.0822161e-08 9.320531e-08 1.0545876e-07 -7.6197588e-08 -330.14874 0 354300 -330.14874 -330.14874 3.4231578e-09 4.1409847e-09 5.3323611e-09 7.9612773e-10 -330.14874 0 354315 -330.14874 -330.14874 -1.9860741e-09 -3.7128374e-09 7.9484044e-10 -3.0402252e-09 -330.14874 0 Loop time of 0.735526 on 1 procs for 689 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 = -330.144131923 -330.148737308 -330.148737308 Force two-norm initial, final = 1.08817 9.68629e-12 Force max component initial, final = 1.02529 4.60413e-12 Final line search alpha, max atom move = 1 4.60413e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55334 | 0.55334 | 0.55334 | 0.0 | 75.23 Neigh | 0.040711 | 0.040711 | 0.040711 | 0.0 | 5.53 Comm | 0.046804 | 0.046804 | 0.046804 | 0.0 | 6.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.09389 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 354315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354315 -330.08908 -330.08908 262.89346 -91.725394 123.39765 757.00812 -330.08908 0 354400 -330.09283 -330.09283 -22.543369 -17.056388 15.293437 -65.867156 -330.09283 0 354500 -330.09286 -330.09286 2.0752882 0.95526959 3.1809229 2.089672 -330.09286 0 354600 -330.09286 -330.09286 1.1490431 1.799656 0.054927832 1.5925454 -330.09286 0 354700 -330.09286 -330.09286 0.2643862 0.255593 0.5678217 -0.030256097 -330.09286 0 354800 -330.09286 -330.09286 0.012149727 0.0065008733 0.040409195 -0.010460889 -330.09286 0 354900 -330.09286 -330.09286 -0.05651375 -0.16271646 0.0016238221 -0.0084486067 -330.09286 0 354934 -330.09286 -330.09286 -0.0091848388 0.00033737637 -0.012508182 -0.015383711 -330.09286 0 Loop time of 0.677157 on 1 procs for 619 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 = -330.089080851 -330.092857497 -330.092857497 Force two-norm initial, final = 0.993482 3.82552e-05 Force max component initial, final = 0.938517 1.90698e-05 Final line search alpha, max atom move = 1 1.90698e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52083 | 0.52083 | 0.52083 | 0.0 | 76.91 Neigh | 0.058408 | 0.058408 | 0.058408 | 0.0 | 8.63 Comm | 0.015791 | 0.015791 | 0.015791 | 0.0 | 2.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.08144 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 354934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354934 -330.0411 -330.0411 232.74106 -63.427073 107.18606 654.46421 -330.0411 0 355000 -330.04385 -330.04385 5.5051986 22.949474 -7.2824523 0.84857429 -330.04385 0 355100 -330.04388 -330.04388 -1.5923164 -0.2277419 -1.1422148 -3.4069925 -330.04388 0 355200 -330.04388 -330.04388 -0.44251694 -0.89216577 0.19200397 -0.62738901 -330.04388 0 355300 -330.04388 -330.04388 -0.25225418 -0.19959041 -0.24642504 -0.3107471 -330.04388 0 355400 -330.04388 -330.04388 -0.086386307 -0.12665134 0.057364386 -0.18987196 -330.04388 0 355500 -330.04388 -330.04388 -0.041306635 -0.083182865 -0.095544863 0.054807823 -330.04388 0 355600 -330.04388 -330.04388 -0.018072295 0.01942405 -0.034862004 -0.038778932 -330.04388 0 355700 -330.04388 -330.04388 0.002698398 0.011577285 0.029553967 -0.033036057 -330.04388 0 355755 -330.04388 -330.04388 -0.00017951041 -0.00028985617 0.00099982237 -0.0012484974 -330.04388 0 Loop time of 0.761409 on 1 procs for 821 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 = -330.041100336 -330.043881409 -330.043881409 Force two-norm initial, final = 0.856424 2.19108e-06 Force max component initial, final = 0.811544 1.54801e-06 Final line search alpha, max atom move = 1 1.54801e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63045 | 0.63045 | 0.63045 | 0.0 | 82.80 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 3.50 Comm | 0.031921 | 0.031921 | 0.031921 | 0.0 | 4.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.10 Other | | 0.07152 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 355755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355755 -330.0021 -330.0021 190.95335 -40.386662 85.206878 528.03982 -330.0021 0 355800 -330.00387 -330.00387 29.773755 13.657072 19.785236 55.878958 -330.00387 0 355900 -330.00389 -330.00389 0.76427795 1.2285403 0.48177029 0.58252329 -330.00389 0 356000 -330.00389 -330.00389 0.5611663 0.045961218 0.96589389 0.6716438 -330.00389 0 356100 -330.00389 -330.00389 0.16913608 0.35880016 0.091721119 0.056886952 -330.00389 0 356200 -330.00389 -330.00389 0.005402974 0.014392383 -0.01435432 0.016170858 -330.00389 0 356300 -330.00389 -330.00389 0.16255322 0.17641269 0.19427248 0.11697449 -330.00389 0 356400 -330.00389 -330.00389 0.0055747122 -0.011388497 0.011719712 0.016392921 -330.00389 0 356500 -330.00389 -330.00389 0.00029631433 0.0001622617 0.00032116953 0.00040551177 -330.00389 0 356600 -330.00389 -330.00389 -5.6424071e-08 4.2815896e-06 -1.0865743e-06 -3.3642876e-06 -330.00389 0 356700 -330.00389 -330.00389 1.2850616e-08 2.0841625e-08 6.7410673e-09 1.0969157e-08 -330.00389 0 356720 -330.00389 -330.00389 1.2454713e-08 1.3993898e-08 2.1873144e-08 1.497096e-09 -330.00389 0 Loop time of 0.724463 on 1 procs for 965 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 = -330.002102395 -330.003893368 -330.003893368 Force two-norm initial, final = 0.689149 4.40581e-11 Force max component initial, final = 0.654895 2.71316e-11 Final line search alpha, max atom move = 1 2.71316e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61702 | 0.61702 | 0.61702 | 0.0 | 85.17 Neigh | 0.019988 | 0.019988 | 0.019988 | 0.0 | 2.76 Comm | 0.02132 | 0.02132 | 0.02132 | 0.0 | 2.94 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.12 Other | | 0.06512 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 356720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356720 -329.9731 -329.9731 143.69872 -17.612085 60.206148 388.5021 -329.9731 0 356800 -329.97405 -329.97405 5.1797937 8.4704325 -1.1885156 8.2574644 -329.97405 0 356900 -329.97406 -329.97406 0.65347207 1.1654518 -0.19028116 0.98524558 -329.97406 0 357000 -329.97406 -329.97406 0.067442063 0.0041337119 0.19378283 0.0044096493 -329.97406 0 357100 -329.97406 -329.97406 9.6962509e-05 -0.0019025507 0.0023529939 -0.00015955572 -329.97406 0 357200 -329.97406 -329.97406 0.00010491761 9.026906e-05 0.00013723397 8.7249798e-05 -329.97406 0 357294 -329.97406 -329.97406 -7.2364454e-08 -7.389537e-08 -1.218069e-07 -2.139109e-08 -329.97406 0 Loop time of 0.572572 on 1 procs for 574 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 = -329.973098489 -329.974058988 -329.974058988 Force two-norm initial, final = 0.505236 1.82559e-10 Force max component initial, final = 0.481909 1.5111e-10 Final line search alpha, max atom move = 1 1.5111e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49198 | 0.49198 | 0.49198 | 0.0 | 85.92 Neigh | 0.024082 | 0.024082 | 0.024082 | 0.0 | 4.21 Comm | 0.014147 | 0.014147 | 0.014147 | 0.0 | 2.47 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.10 Other | | 0.04171 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 357294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357294 -329.95494 -329.95494 93.527951 3.4117885 35.561603 241.61046 -329.95494 0 357300 -329.95518 -329.95518 37.074027 41.630489 20.777046 48.814546 -329.95518 0 357400 -329.9553 -329.9553 -1.1607353 -0.14515984 -1.1649793 -2.1720669 -329.9553 0 357500 -329.9553 -329.9553 -0.69303825 -0.44915376 -1.5725772 -0.057383771 -329.9553 0 357600 -329.9553 -329.9553 -0.53970354 -1.3006104 -0.47046549 0.15196534 -329.9553 0 357700 -329.9553 -329.9553 -0.020937032 -0.019806892 -0.023460947 -0.019543258 -329.9553 0 357800 -329.9553 -329.9553 0.0035367427 0.0035166893 -0.0051472358 0.012240775 -329.9553 0 357900 -329.9553 -329.9553 1.0335078e-05 -2.4317386e-05 2.3611261e-05 3.1711358e-05 -329.9553 0 358000 -329.9553 -329.9553 -5.6779697e-05 -5.5020912e-05 -5.6787055e-05 -5.8531126e-05 -329.9553 0 358100 -329.9553 -329.9553 1.8553754e-08 1.3697148e-08 2.1829446e-08 2.0134666e-08 -329.9553 0 358131 -329.9553 -329.9553 -2.7618034e-09 -2.3689283e-08 2.3828645e-08 -8.4247726e-09 -329.9553 0 Loop time of 0.764739 on 1 procs for 837 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 = -329.954936922 -329.955304846 -329.955304846 Force two-norm initial, final = 0.313186 4.67044e-11 Force max component initial, final = 0.299736 2.95639e-11 Final line search alpha, max atom move = 1 2.95639e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6471 | 0.6471 | 0.6471 | 0.0 | 84.62 Neigh | 0.022012 | 0.022012 | 0.022012 | 0.0 | 2.88 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 4.62 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.05935 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358131 -329.94831 -329.94831 34.493781 5.1001118 11.820289 86.560943 -329.94831 0 358200 -329.94836 -329.94836 5.1080197 7.7910721 1.9948917 5.5380952 -329.94836 0 358300 -329.94836 -329.94836 -0.11975779 -0.53882793 -0.026249278 0.20580383 -329.94836 0 358400 -329.94836 -329.94836 -0.15847797 -0.1548043 -0.058886411 -0.2617432 -329.94836 0 358500 -329.94836 -329.94836 -0.12516381 -0.11451937 -0.13721327 -0.1237588 -329.94836 0 358600 -329.94836 -329.94836 0.0082298298 0.0093083047 0.0074126665 0.0079685183 -329.94836 0 358622 -329.94836 -329.94836 0.00063871582 0.0024008714 -0.0071694039 0.0066846799 -329.94836 0 Loop time of 0.370269 on 1 procs for 491 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 = -329.948310721 -329.948362627 -329.948362627 Force two-norm initial, final = 0.112275 1.77072e-05 Force max component initial, final = 0.107394 8.89523e-06 Final line search alpha, max atom move = 1 8.89523e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31729 | 0.31729 | 0.31729 | 0.0 | 85.69 Neigh | 0.0064378 | 0.0064378 | 0.0064378 | 0.0 | 1.74 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 2.95 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.12 Other | | 0.03508 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358622 -329.95339 -329.95339 -29.651081 -6.0510768 -11.521621 -71.380546 -329.95339 0 358700 -329.95345 -329.95345 0.95667889 1.0364043 1.1293202 0.70431211 -329.95345 0 358800 -329.95345 -329.95345 -0.20711927 0.015055012 -0.68712335 0.050710543 -329.95345 0 358900 -329.95345 -329.95345 -0.003198901 -0.002711291 -2.1396813e-06 -0.0068832724 -329.95345 0 359000 -329.95345 -329.95345 -0.00013220385 -0.00011877739 -0.00014167566 -0.00013615849 -329.95345 0 359100 -329.95345 -329.95345 1.4210896e-07 3.8691117e-07 6.5350304e-08 -2.5934607e-08 -329.95345 0 359110 -329.95345 -329.95345 1.5611111e-08 -1.2410948e-07 2.0723528e-07 -3.6292463e-08 -329.95345 0 Loop time of 0.51086 on 1 procs for 488 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 = -329.953388052 -329.953447335 -329.953447335 Force two-norm initial, final = 0.0960145 3.04689e-10 Force max component initial, final = 0.0885628 2.57112e-10 Final line search alpha, max atom move = 1 2.57112e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45888 | 0.45888 | 0.45888 | 0.0 | 89.82 Neigh | 0.0076416 | 0.0076416 | 0.0076416 | 0.0 | 1.50 Comm | 0.010505 | 0.010505 | 0.010505 | 0.0 | 2.06 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.08 Other | | 0.03332 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 359110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359110 -329.9698 -329.9698 -86.867558 -3.1118515 -34.968857 -222.52196 -329.9698 0 359200 -329.97018 -329.97018 5.9165764 5.8000803 2.8033965 9.1462525 -329.97018 0 359300 -329.97018 -329.97018 -0.31447123 -0.68584731 -0.091240498 -0.16632589 -329.97018 0 359400 -329.97018 -329.97018 0.010473687 -0.10625617 0.12846535 0.0092118814 -329.97018 0 359500 -329.97018 -329.97018 -0.042359024 0.69223608 -0.61831489 -0.20099826 -329.97018 0 359600 -329.97018 -329.97018 9.0051849e-05 0.0012892254 -0.0023700567 0.0013509869 -329.97018 0 359667 -329.97018 -329.97018 -3.8333097e-09 -2.6023163e-05 1.3183471e-05 1.2828192e-05 -329.97018 0 Loop time of 0.456777 on 1 procs for 557 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 = -329.969800081 -329.970184274 -329.970184274 Force two-norm initial, final = 0.291284 4.32824e-08 Force max component initial, final = 0.276079 3.22837e-08 Final line search alpha, max atom move = 1 3.22837e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39811 | 0.39811 | 0.39811 | 0.0 | 87.16 Neigh | 0.0072999 | 0.0072999 | 0.0072999 | 0.0 | 1.60 Comm | 0.012149 | 0.012149 | 0.012149 | 0.0 | 2.66 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.11 Other | | 0.03864 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359667 -329.99684 -329.99684 -136.41324 14.742041 -58.921214 -365.06056 -329.99684 0 359700 -329.99779 -329.99779 -2.9493771 -6.7689669 -3.9565889 1.8774244 -329.99779 0 359800 -329.99782 -329.99782 -0.34427994 -3.8413125 -1.3735507 4.1820233 -329.99782 0 359900 -329.99783 -329.99783 2.457247 1.9195752 2.2201148 3.232051 -329.99783 0 360000 -329.99783 -329.99783 -0.20721201 -0.20729028 -0.29681785 -0.11752791 -329.99783 0 360100 -329.99783 -329.99783 0.0064452284 -0.10020218 0.029717658 0.089820204 -329.99783 0 360200 -329.99783 -329.99783 -0.00011744435 -0.0005604916 -0.00037847683 0.00058663539 -329.99783 0 360300 -329.99783 -329.99783 -0.0012219467 -0.0013776869 -0.0014974538 -0.00079069931 -329.99783 0 360400 -329.99783 -329.99783 -1.0670117e-07 -8.3415282e-07 -9.9635522e-07 1.5104045e-06 -329.99783 0 360418 -329.99783 -329.99783 6.2471535e-07 7.0482455e-07 5.7545929e-07 5.9386219e-07 -329.99783 0 Loop time of 1.01226 on 1 procs for 751 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.996842796 -329.997825608 -329.997825608 Force two-norm initial, final = 0.476806 3.35692e-09 Force max component initial, final = 0.452889 8.74256e-10 Final line search alpha, max atom move = 1 8.74256e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81307 | 0.81307 | 0.81307 | 0.0 | 80.32 Neigh | 0.088158 | 0.088158 | 0.088158 | 0.0 | 8.71 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 3.22 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.08 Other | | 0.07744 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 360418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360418 -330.03381 -330.03381 -184.38698 30.489275 -82.406805 -501.24342 -330.03381 0 360500 -330.03562 -330.03562 -4.0265514 1.4080934 -11.190935 -2.2968123 -330.03562 0 360600 -330.03564 -330.03564 -0.56187457 -0.80906157 -0.30177986 -0.57478227 -330.03564 0 360700 -330.03564 -330.03564 0.0056446194 -0.11893872 0.29092527 -0.15505269 -330.03564 0 360800 -330.03564 -330.03564 0.0089088965 0.0091328458 0.0093694746 0.0082243692 -330.03564 0 360810 -330.03564 -330.03564 0.0020449645 0.0024634088 0.0022261878 0.001445297 -330.03564 0 Loop time of 0.362829 on 1 procs for 392 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.033813322 -330.035641525 -330.035641525 Force two-norm initial, final = 0.654396 5.69041e-06 Force max component initial, final = 0.621761 3.05498e-06 Final line search alpha, max atom move = 1 3.05498e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28748 | 0.28748 | 0.28748 | 0.0 | 79.23 Neigh | 0.030488 | 0.030488 | 0.030488 | 0.0 | 8.40 Comm | 0.011512 | 0.011512 | 0.011512 | 0.0 | 3.17 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.11 Other | | 0.03282 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 360810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360810 -330.07993 -330.07993 -226.81734 46.197123 -101.91117 -624.73798 -330.07993 0 360900 -330.08276 -330.08276 1.6700837 2.9370172 2.7578422 -0.68460844 -330.08276 0 361000 -330.08277 -330.08277 -1.7572395 -4.4592033 -0.20884047 -0.60367474 -330.08277 0 361100 -330.08277 -330.08277 0.19856865 0.42708489 0.051806863 0.1168142 -330.08277 0 361200 -330.08277 -330.08277 -0.18408159 -0.14876225 -0.20987257 -0.19360994 -330.08277 0 361277 -330.08277 -330.08277 9.7517448e-05 -0.0025017731 0.011208433 -0.0084141076 -330.08277 0 Loop time of 0.424095 on 1 procs for 467 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.079931172 -330.082772358 -330.082772358 Force two-norm initial, final = 0.815123 2.14771e-05 Force max component initial, final = 0.774824 1.38987e-05 Final line search alpha, max atom move = 1 1.38987e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33806 | 0.33806 | 0.33806 | 0.0 | 79.71 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 7.86 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 3.22 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.12 Other | | 0.03848 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 361277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361277 -330.13361 -330.13361 -256.06951 68.860339 -115.1393 -721.92956 -330.13361 0 361300 -330.13719 -330.13719 62.525642 7.8812999 161.3324 18.36323 -330.13719 0 361400 -330.13745 -330.13745 -2.722928 -7.5554902 2.1619974 -2.7752911 -330.13745 0 361500 -330.13745 -330.13745 0.20827575 0.15735519 0.28864139 0.17883069 -330.13745 0 361600 -330.13745 -330.13745 0.5153249 0.26122207 1.0146041 0.27014847 -330.13745 0 361700 -330.13745 -330.13745 -0.16100385 -0.25435908 -0.050099796 -0.17855269 -330.13745 0 361800 -330.13745 -330.13745 -0.047364956 -0.095974456 -0.01011672 -0.036003694 -330.13745 0 361900 -330.13745 -330.13745 -0.0010822717 -0.0011584417 -0.00084240187 -0.0012459715 -330.13745 0 362000 -330.13745 -330.13745 -3.8415141e-07 -0.00012557927 0.00021281732 -8.8390498e-05 -330.13745 0 362100 -330.13745 -330.13745 -1.4261781e-08 3.857519e-08 -2.2180634e-08 -5.9179897e-08 -330.13745 0 362128 -330.13745 -330.13745 2.8745271e-08 2.1469977e-08 3.4511036e-08 3.02548e-08 -330.13745 0 Loop time of 0.733918 on 1 procs for 851 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 = -330.133607223 -330.137452379 -330.137452379 Force two-norm initial, final = 0.942339 6.42992e-11 Force max component initial, final = 0.895188 4.27855e-11 Final line search alpha, max atom move = 1 4.27855e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61864 | 0.61864 | 0.61864 | 0.0 | 84.29 Neigh | 0.0213 | 0.0213 | 0.0213 | 0.0 | 2.90 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 3.07 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.12 Other | | 0.07038 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 362128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362128 -330.1919 -330.1919 -271.07812 88.879564 -123.35934 -778.75458 -330.1919 0 362200 -330.19646 -330.19646 -6.6433587 -30.203555 7.1183881 3.1550905 -330.19646 0 362300 -330.19651 -330.19651 -2.7071926 -5.2763465 0.7017875 -3.547019 -330.19651 0 362400 -330.19651 -330.19651 -0.70203555 -0.70512693 0.081378774 -1.4823585 -330.19651 0 362500 -330.19651 -330.19651 -0.45651979 -1.3259838 0.49426038 -0.53783597 -330.19651 0 362600 -330.19651 -330.19651 -0.076016008 -0.057176984 0.010130288 -0.18100133 -330.19651 0 362700 -330.19651 -330.19651 -0.044638707 0.0001304522 -0.048548006 -0.085498569 -330.19651 0 362800 -330.19651 -330.19651 -0.030374784 -0.023738365 -0.025853871 -0.041532117 -330.19651 0 362900 -330.19651 -330.19651 9.354605e-05 0.00010484137 0.0014726277 -0.001296831 -330.19651 0 363000 -330.19651 -330.19651 -1.3208893e-06 -4.2848428e-06 -6.1151149e-06 6.4372898e-06 -330.19651 0 363100 -330.19651 -330.19651 2.6816774e-09 1.3758399e-08 -2.1254593e-09 -3.5879072e-09 -330.19651 0 363129 -330.19651 -330.19651 -9.5812245e-08 -1.01911e-07 -1.8916388e-07 3.6381445e-09 -330.19651 0 Loop time of 1.18344 on 1 procs for 1001 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19189885 -330.196511799 -330.196511799 Force two-norm initial, final = 1.01821 2.67383e-10 Force max component initial, final = 0.965439 2.34468e-10 Final line search alpha, max atom move = 1 2.34468e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97208 | 0.97208 | 0.97208 | 0.0 | 82.14 Neigh | 0.063117 | 0.063117 | 0.063117 | 0.0 | 5.33 Comm | 0.04034 | 0.04034 | 0.04034 | 0.0 | 3.41 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.013239 | 0.013239 | 0.013239 | 0.0 | 1.12 Other | | 0.09444 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 363129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363129 -330.25036 -330.25036 -270.43145 96.776715 -126.82631 -781.24476 -330.25036 0 363200 -330.25518 -330.25518 -12.134168 25.595619 -22.380625 -39.617497 -330.25518 0 363300 -330.25524 -330.25524 1.0782419 1.2512608 1.8620388 0.12142604 -330.25524 0 363400 -330.25524 -330.25524 -1.1987307 -1.1909503 -0.84240033 -1.5628415 -330.25524 0 363500 -330.25524 -330.25524 0.094855901 0.10576149 -0.0066195745 0.18542579 -330.25524 0 363600 -330.25524 -330.25524 -0.029416459 -0.069001526 0.059995843 -0.079243693 -330.25524 0 363700 -330.25524 -330.25524 1.6353311e-05 0.00011689326 -7.8824995e-05 1.0991667e-05 -330.25524 0 363754 -330.25524 -330.25524 -7.6761554e-08 -3.8877099e-05 2.3506474e-05 1.514034e-05 -330.25524 0 Loop time of 0.651145 on 1 procs for 625 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 = -330.250355588 -330.25523968 -330.25523968 Force two-norm initial, final = 1.02395 8.13395e-08 Force max component initial, final = 0.968306 4.81619e-08 Final line search alpha, max atom move = 1 4.81619e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51174 | 0.51174 | 0.51174 | 0.0 | 78.59 Neigh | 0.068277 | 0.068277 | 0.068277 | 0.0 | 10.49 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 2.52 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05398 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363754 -330.30291 -330.30291 -248.73532 92.623819 -122.6485 -716.18128 -330.30291 0 363800 -330.30719 -330.30719 -2.5483934 -2.7341523 -5.0873651 0.17633721 -330.30719 0 363900 -330.30732 -330.30732 -1.0453442 0.8537936 -3.4510823 -0.53874379 -330.30732 0 364000 -330.30732 -330.30732 -0.28232314 -0.60101107 0.53933792 -0.78529628 -330.30732 0 364100 -330.30732 -330.30732 -0.37271737 -0.51773514 -0.41387193 -0.18654503 -330.30732 0 364200 -330.30732 -330.30732 0.016979354 0.043645229 0.0961953 -0.088902466 -330.30732 0 364300 -330.30732 -330.30732 0.0024090609 0.011156112 -0.0063207662 0.0023918372 -330.30732 0 364400 -330.30732 -330.30732 0.00063110615 0.00090170709 0.00042489776 0.00056671359 -330.30732 0 364414 -330.30732 -330.30732 0.0013535102 0.0016682936 0.001514995 0.00087724209 -330.30732 0 Loop time of 0.611327 on 1 procs for 660 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 = -330.30290927 -330.307323323 -330.307323323 Force two-norm initial, final = 0.941731 3.80241e-06 Force max component initial, final = 0.887465 2.06626e-06 Final line search alpha, max atom move = 1 2.06626e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50986 | 0.50986 | 0.50986 | 0.0 | 83.40 Neigh | 0.026273 | 0.026273 | 0.026273 | 0.0 | 4.30 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 2.70 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05793 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 364414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364414 -330.34211 -330.34211 -196.85695 81.455726 -106.39745 -565.62914 -330.34211 0 364500 -330.34515 -330.34515 -6.783532 -6.8557901 -22.985301 9.4904953 -330.34515 0 364600 -330.34517 -330.34517 -0.72372198 -1.7022171 0.72830101 -1.1972498 -330.34517 0 364700 -330.34517 -330.34517 -0.20305476 0.57259854 -1.0245846 -0.15717816 -330.34517 0 364800 -330.34517 -330.34517 0.019915183 0.081135237 -0.11014102 0.088751333 -330.34517 0 364900 -330.34517 -330.34517 -0.00079476583 -0.0039206406 4.3992869e-05 0.0014923503 -330.34517 0 365000 -330.34517 -330.34517 -0.0012291306 -0.00043692511 -0.0017225864 -0.0015278802 -330.34517 0 365019 -330.34517 -330.34517 0.00053742582 0.0004349209 0.0010320357 0.00014532092 -330.34517 0 Loop time of 0.490452 on 1 procs for 605 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 = -330.342111941 -330.345174344 -330.345174344 Force two-norm initial, final = 0.748338 1.54702e-06 Force max component initial, final = 0.700762 1.27849e-06 Final line search alpha, max atom move = 1 1.27849e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40683 | 0.40683 | 0.40683 | 0.0 | 82.95 Neigh | 0.025327 | 0.025327 | 0.025327 | 0.0 | 5.16 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 2.99 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.10 Other | | 0.04299 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 365019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365019 -330.36031 -330.36031 -99.730352 73.441129 -73.668041 -298.96414 -330.36031 0 365100 -330.36137 -330.36137 3.022029 -5.9390869 -0.21249712 15.217671 -330.36137 0 365200 -330.36139 -330.36139 -0.76169726 -1.9863882 -1.4391007 1.1403971 -330.36139 0 365300 -330.36139 -330.36139 -0.75247203 0.17207564 0.27284976 -2.7023415 -330.36139 0 365400 -330.36139 -330.36139 0.11316027 0.0048165222 0.15838785 0.17627644 -330.36139 0 365500 -330.36139 -330.36139 0.0135146 0.006986484 0.012520191 0.021037126 -330.36139 0 365600 -330.36139 -330.36139 0.00057337991 0.00034077096 0.001537802 -0.00015843323 -330.36139 0 365687 -330.36139 -330.36139 -2.1500008e-07 7.9427172e-07 5.640997e-07 -2.0033717e-06 -330.36139 0 Loop time of 0.508295 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360314143 -330.361391246 -330.361391246 Force two-norm initial, final = 0.408762 5.15308e-09 Force max component initial, final = 0.370325 2.48185e-09 Final line search alpha, max atom move = 1 2.48185e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42588 | 0.42588 | 0.42588 | 0.0 | 83.79 Neigh | 0.021235 | 0.021235 | 0.021235 | 0.0 | 4.18 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 2.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.11 Other | | 0.04543 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 365687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365687 -330.35158 -330.35158 83.277473 101.88424 -23.081316 171.0295 -330.35158 0 365700 -330.352 -330.352 0.044535654 -4.9007389 4.6063827 0.42796313 -330.352 0 365800 -330.35207 -330.35207 2.4353146 6.900758 7.6174914 -7.2123056 -330.35207 0 365900 -330.35208 -330.35208 -0.73752402 0.60070514 -0.49829734 -2.3149798 -330.35208 0 366000 -330.35208 -330.35208 0.076794387 -0.061734707 0.13865988 0.15345798 -330.35208 0 366100 -330.35208 -330.35208 0.071832089 0.06794583 0.20895386 -0.061403421 -330.35208 0 366200 -330.35208 -330.35208 0.048951063 0.0089467764 0.034934052 0.10297236 -330.35208 0 366300 -330.35208 -330.35208 0.00071707834 -0.0025325227 0.0024718746 0.0022118831 -330.35208 0 366400 -330.35208 -330.35208 0.0001026069 0.00065196559 -0.0051310877 0.0047869428 -330.35208 0 366500 -330.35208 -330.35208 -1.6513637e-08 6.033964e-09 -8.2196922e-09 -4.7355183e-08 -330.35208 0 366538 -330.35208 -330.35208 -2.5692401e-09 -3.3792455e-08 1.6987931e-08 9.0968035e-09 -330.35208 0 Loop time of 0.800631 on 1 procs for 851 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 = -330.351578056 -330.352077009 -330.352077009 Force two-norm initial, final = 0.262449 5.77066e-11 Force max component initial, final = 0.211833 4.1855e-11 Final line search alpha, max atom move = 1 4.1855e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6403 | 0.6403 | 0.6403 | 0.0 | 79.97 Neigh | 0.053896 | 0.053896 | 0.053896 | 0.0 | 6.73 Comm | 0.020381 | 0.020381 | 0.020381 | 0.0 | 2.55 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.10 Other | | 0.08507 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 366538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366538 -330.31409 -330.31409 279.45559 123.26986 22.598948 692.49796 -330.31409 0 366600 -330.31766 -330.31766 -21.91396 -56.727664 1.3201436 -10.33436 -330.31766 0 366700 -330.31776 -330.31776 -0.27952588 -1.2858722 1.4410304 -0.99373587 -330.31776 0 366800 -330.31776 -330.31776 0.57262773 -0.0078907886 1.3009217 0.42485225 -330.31776 0 366900 -330.31776 -330.31776 -0.62413075 -1.2710769 -1.7951796 1.1938642 -330.31776 0 367000 -330.31776 -330.31776 -0.033600803 -0.028768273 -0.039930913 -0.032103223 -330.31776 0 367100 -330.31776 -330.31776 0.0012755349 0.038121574 -0.0057160376 -0.028578932 -330.31776 0 367131 -330.31776 -330.31776 -0.0080419405 0.03324086 -0.038580325 -0.018786357 -330.31776 0 Loop time of 0.468693 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 = -330.314088985 -330.317760008 -330.317760008 Force two-norm initial, final = 0.905976 6.99641e-05 Force max component initial, final = 0.85777 4.78004e-05 Final line search alpha, max atom move = 1 4.78004e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38338 | 0.38338 | 0.38338 | 0.0 | 81.80 Neigh | 0.029023 | 0.029023 | 0.029023 | 0.0 | 6.19 Comm | 0.014451 | 0.014451 | 0.014451 | 0.0 | 3.08 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.12 Other | | 0.04116 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 367131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367131 -330.25658 -330.25658 358.2515 69.286591 44.056281 961.41163 -330.25658 0 367200 -330.26301 -330.26301 -10.926577 -0.044052198 11.193923 -43.929602 -330.26301 0 367300 -330.26311 -330.26311 1.1493347 0.97834687 -0.1893613 2.6590186 -330.26311 0 367400 -330.26311 -330.26311 0.15337975 -0.35085713 0.74388984 0.06710655 -330.26311 0 367500 -330.26311 -330.26311 -0.49589457 -1.7961015 0.14238209 0.16603566 -330.26311 0 367600 -330.26311 -330.26311 -0.050702017 0.13945511 -0.033949676 -0.25761148 -330.26311 0 367700 -330.26311 -330.26311 -0.068834313 0.00087121146 -0.10604277 -0.10133139 -330.26311 0 367800 -330.26311 -330.26311 -0.037155442 -0.055797428 -0.032057832 -0.023611065 -330.26311 0 367900 -330.26311 -330.26311 0.00053864727 0.00038305827 0.0017287042 -0.00049582069 -330.26311 0 368000 -330.26311 -330.26311 2.7475829e-07 3.8683931e-07 5.5538075e-08 3.8189748e-07 -330.26311 0 368100 -330.26311 -330.26311 -4.3704238e-08 5.7757224e-08 -1.8441987e-07 -4.4500652e-09 -330.26311 0 368113 -330.26311 -330.26311 5.2255771e-09 2.213141e-08 -1.9391529e-08 1.293685e-08 -330.26311 0 Loop time of 1.42059 on 1 procs for 982 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 = -330.256581359 -330.263112271 -330.263112271 Force two-norm initial, final = 1.24304 5.88871e-11 Force max component initial, final = 1.19111 2.74313e-11 Final line search alpha, max atom move = 1 2.74313e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2404 | 1.2404 | 1.2404 | 0.0 | 87.32 Neigh | 0.035249 | 0.035249 | 0.035249 | 0.0 | 2.48 Comm | 0.036623 | 0.036623 | 0.036623 | 0.0 | 2.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.07 Other | | 0.1072 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 368113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368113 -330.1873 -330.1873 379.44093 1.4159326 53.042553 1083.8643 -330.1873 0 368200 -330.19519 -330.19519 -5.2627972 34.966335 -32.66685 -18.087876 -330.19519 0 368300 -330.19525 -330.19525 -1.3237082 -1.9788196 -0.097797468 -1.8945075 -330.19525 0 368400 -330.19525 -330.19525 -0.55266805 -1.8740447 -0.021786804 0.23782732 -330.19525 0 368500 -330.19525 -330.19525 0.0086542156 -0.025039873 -0.0070859725 0.058088492 -330.19525 0 368600 -330.19525 -330.19525 -0.00052460984 -0.016912374 0.0037996585 0.011538886 -330.19525 0 368700 -330.19525 -330.19525 -0.0012192245 -0.0004066625 -0.0027522976 -0.00049871354 -330.19525 0 368800 -330.19525 -330.19525 -0.00083284212 -0.0009516431 -0.00061662595 -0.0009302573 -330.19525 0 368808 -330.19525 -330.19525 -1.9982375e-05 -7.4731695e-05 0.00042014038 -0.00040535581 -330.19525 0 Loop time of 0.77013 on 1 procs for 695 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 = -330.187298607 -330.195251808 -330.195251808 Force two-norm initial, final = 1.39808 7.49696e-07 Force max component initial, final = 1.34316 5.20784e-07 Final line search alpha, max atom move = 1 5.20784e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64452 | 0.64452 | 0.64452 | 0.0 | 83.69 Neigh | 0.033951 | 0.033951 | 0.033951 | 0.0 | 4.41 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.79 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.11 Other | | 0.06915 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368808 -330.11292 -330.11292 375.93634 -49.172449 57.220825 1119.7606 -330.11292 0 368900 -330.1211 -330.1211 26.172832 41.481821 23.007163 14.02951 -330.1211 0 369000 -330.12112 -330.12112 -1.2127982 -1.1367735 0.18650675 -2.6881278 -330.12112 0 369100 -330.12112 -330.12112 -0.79178143 -1.367456 -0.06113098 -0.94675732 -330.12112 0 369200 -330.12112 -330.12112 0.1150153 0.20653142 0.0041913222 0.13432316 -330.12112 0 369248 -330.12112 -330.12112 0.035144228 -0.0018502471 0.084376475 0.022906457 -330.12112 0 Loop time of 0.431773 on 1 procs for 440 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 = -330.112921015 -330.121122552 -330.121122552 Force two-norm initial, final = 1.44512 0.000112085 Force max component initial, final = 1.38802 0.000104615 Final line search alpha, max atom move = 1 0.000104615 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34795 | 0.34795 | 0.34795 | 0.0 | 80.59 Neigh | 0.029391 | 0.029391 | 0.029391 | 0.0 | 6.81 Comm | 0.013786 | 0.013786 | 0.013786 | 0.0 | 3.19 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.04 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369248 -330.03901 -330.03901 362.97818 -71.383245 61.260974 1099.0568 -330.03901 0 369300 -330.0465 -330.0465 -3.1897435 1.5731497 -3.9029736 -7.2394065 -330.0465 0 369400 -330.04666 -330.04666 2.2988215 3.2997157 -0.077635814 3.6743846 -330.04666 0 369500 -330.04667 -330.04667 1.7913604 1.5416505 2.603555 1.2288758 -330.04667 0 369600 -330.04667 -330.04667 0.14339557 4.1535062 -1.3533222 -2.3699973 -330.04667 0 369700 -330.04667 -330.04667 0.015254931 0.026425354 0.011313559 0.008025881 -330.04667 0 369800 -330.04667 -330.04667 -0.00072734804 -0.0058718996 0.0061197231 -0.0024298676 -330.04667 0 369900 -330.04667 -330.04667 -0.0017247844 -0.00089685113 -0.0026381696 -0.0016393326 -330.04667 0 370000 -330.04667 -330.04667 -0.00010787456 -0.00021644497 -0.00021050163 0.00010332293 -330.04667 0 370100 -330.04667 -330.04667 -5.3059182e-09 -3.8721703e-09 -5.2408689e-09 -6.8047155e-09 -330.04667 0 370157 -330.04667 -330.04667 -8.2030482e-10 -2.1062101e-09 -9.533771e-10 5.9867279e-10 -330.04667 0 Loop time of 1.22518 on 1 procs for 909 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.039013111 -330.046666549 -330.046666549 Force two-norm initial, final = 1.41909 8.57099e-12 Force max component initial, final = 1.36272 2.61282e-12 Final line search alpha, max atom move = 1 2.61282e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99142 | 0.99142 | 0.99142 | 0.0 | 80.92 Neigh | 0.035816 | 0.035816 | 0.035816 | 0.0 | 2.92 Comm | 0.052413 | 0.052413 | 0.052413 | 0.0 | 4.28 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.08 Other | | 0.1444 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 370157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370157 -329.97001 -329.97001 344.30352 -68.115359 65.534763 1035.4911 -329.97001 0 370200 -329.97642 -329.97642 51.098638 56.280582 24.745111 72.270221 -329.97642 0 370300 -329.97661 -329.97661 -1.0190255 -0.9700671 3.0051516 -5.0921611 -329.97661 0 370400 -329.97662 -329.97662 -0.10069508 0.97643835 -0.60506896 -0.67345464 -329.97662 0 370500 -329.97662 -329.97662 -0.60155417 -0.096421896 -0.75557782 -0.95266278 -329.97662 0 370600 -329.97662 -329.97662 0.023283902 -0.054620073 0.16162279 -0.03715101 -329.97662 0 370700 -329.97662 -329.97662 -0.00049059761 -0.00027167174 -0.0013252339 0.00012511279 -329.97662 0 370800 -329.97662 -329.97662 5.898363e-06 -7.6567826e-06 7.5412999e-05 -5.0061128e-05 -329.97662 0 370900 -329.97662 -329.97662 -1.3160494e-06 -9.3575368e-07 -1.0390231e-06 -1.9733715e-06 -329.97662 0 370960 -329.97662 -329.97662 9.2046739e-10 2.0846085e-09 1.673901e-09 -9.9710728e-10 -329.97662 0 Loop time of 1.03065 on 1 procs for 803 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 = -329.970008652 -329.976616045 -329.976616045 Force two-norm initial, final = 1.33643 1.48285e-11 Force max component initial, final = 1.28425 5.29259e-12 Final line search alpha, max atom move = 1 5.29259e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80028 | 0.80028 | 0.80028 | 0.0 | 77.65 Neigh | 0.036754 | 0.036754 | 0.036754 | 0.0 | 3.57 Comm | 0.054353 | 0.054353 | 0.054353 | 0.0 | 5.27 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.09 Other | | 0.1381 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 83 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370960 -329.90902 -329.90902 315.23821 -56.019365 66.836731 934.89727 -329.90902 0 371000 -329.91411 -329.91411 -9.9947436 -12.857582 24.888518 -42.015167 -329.91411 0 371100 -329.91428 -329.91428 4.3387251 7.9562037 5.778204 -0.71823252 -329.91428 0 371200 -329.91428 -329.91428 0.014849653 0.12351372 0.070576635 -0.1495414 -329.91428 0 371300 -329.91428 -329.91428 0.11008195 -0.92457391 2.6707413 -1.4159216 -329.91428 0 371400 -329.91428 -329.91428 0.030311575 0.04156671 0.15702218 -0.10765417 -329.91428 0 371500 -329.91428 -329.91428 -0.0083212908 -0.0050772544 -0.01380958 -0.0060770383 -329.91428 0 371600 -329.91428 -329.91428 -0.002798727 -0.0047642244 -0.0007841677 -0.0028477887 -329.91428 0 371700 -329.91428 -329.91428 2.3057612e-05 3.6842296e-05 1.7121643e-05 1.5208896e-05 -329.91428 0 371744 -329.91428 -329.91428 -8.6902419e-06 -8.2465508e-06 -7.305436e-06 -1.0518739e-05 -329.91428 0 Loop time of 0.864602 on 1 procs for 784 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 = -329.90901897 -329.914283898 -329.914283898 Force two-norm initial, final = 1.20578 1.90749e-08 Force max component initial, final = 1.1598 1.30475e-08 Final line search alpha, max atom move = 1 1.30475e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70608 | 0.70608 | 0.70608 | 0.0 | 81.67 Neigh | 0.033926 | 0.033926 | 0.033926 | 0.0 | 3.92 Comm | 0.019432 | 0.019432 | 0.019432 | 0.0 | 2.25 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.09 Other | | 0.1043 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 371744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371744 -329.85755 -329.85755 270.64471 -52.017297 61.202503 802.74894 -329.85755 0 371800 -329.86128 -329.86128 -8.8332106 -29.782965 1.8447338 1.4385992 -329.86128 0 371900 -329.86137 -329.86137 -0.14967256 -1.6742511 -1.4631077 2.6883411 -329.86137 0 372000 -329.86137 -329.86137 0.2483442 0.9474655 -0.2152011 0.012768209 -329.86137 0 372100 -329.86137 -329.86137 0.021888728 0.25330486 -0.29231717 0.10467849 -329.86137 0 372200 -329.86137 -329.86137 0.031700989 0.020443716 0.056632595 0.018026657 -329.86137 0 372300 -329.86137 -329.86137 0.004799812 0.0055058403 0.0044988919 0.0043947037 -329.86137 0 372400 -329.86137 -329.86137 6.7061998e-06 -2.7651419e-05 2.0445986e-05 2.7324032e-05 -329.86137 0 372500 -329.86137 -329.86137 -2.2787047e-07 -1.8871434e-07 -3.4244909e-07 -1.5244799e-07 -329.86137 0 372585 -329.86137 -329.86137 -3.5448898e-09 -9.6352045e-09 -2.0946306e-09 1.0951656e-09 -329.86137 0 Loop time of 0.84516 on 1 procs for 841 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 = -329.85755121 -329.86136671 -329.86136671 Force two-norm initial, final = 1.0352 1.89136e-11 Force max component initial, final = 0.996116 1.19603e-11 Final line search alpha, max atom move = 1 1.19603e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69209 | 0.69209 | 0.69209 | 0.0 | 81.89 Neigh | 0.0505 | 0.0505 | 0.0505 | 0.0 | 5.98 Comm | 0.03358 | 0.03358 | 0.03358 | 0.0 | 3.97 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.06798 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372585 -329.81586 -329.81586 216.99589 -49.929048 50.202559 650.71415 -329.81586 0 372600 -329.81804 -329.81804 10.548649 4.5296867 58.819032 -31.702772 -329.81804 0 372700 -329.81833 -329.81833 -0.28976219 1.7416111 -2.1347378 -0.47615989 -329.81833 0 372800 -329.81834 -329.81834 -1.5739216 -3.7614069 -2.1880509 1.2276929 -329.81834 0 372900 -329.81834 -329.81834 0.0012840261 0.0071070002 0.024391797 -0.027646719 -329.81834 0 373000 -329.81834 -329.81834 -0.0014310294 -0.0015422306 -0.0012940593 -0.0014567983 -329.81834 0 373080 -329.81834 -329.81834 -9.8078028e-06 -1.198221e-05 -1.0582073e-05 -6.859125e-06 -329.81834 0 Loop time of 0.44625 on 1 procs for 495 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.815857815 -329.818337724 -329.818337724 Force two-norm initial, final = 0.839346 6.39907e-08 Force max component initial, final = 0.807641 1.4876e-08 Final line search alpha, max atom move = 1 1.4876e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36119 | 0.36119 | 0.36119 | 0.0 | 80.94 Neigh | 0.02717 | 0.02717 | 0.02717 | 0.0 | 6.09 Comm | 0.014233 | 0.014233 | 0.014233 | 0.0 | 3.19 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.14 Other | | 0.04294 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373080 -329.78397 -329.78397 165.72151 -32.341834 37.816416 491.68994 -329.78397 0 373100 -329.78523 -329.78523 -33.27696 -41.349214 -21.981968 -36.499699 -329.78523 0 373200 -329.78538 -329.78538 2.4882446 -7.8570418 9.0630782 6.2586975 -329.78538 0 373300 -329.78539 -329.78539 -0.11274457 -0.38445472 -0.043926153 0.090147178 -329.78539 0 373400 -329.78539 -329.78539 -0.00086413898 0.021188906 -0.0086467502 -0.015134572 -329.78539 0 373500 -329.78539 -329.78539 -5.9652136e-05 -5.3153025e-05 -6.1715857e-05 -6.4087526e-05 -329.78539 0 373600 -329.78539 -329.78539 3.1401516e-08 2.900333e-09 1.2715757e-07 -3.585336e-08 -329.78539 0 373634 -329.78539 -329.78539 -9.5925417e-09 -1.0415284e-08 -1.1527453e-08 -6.8348875e-09 -329.78539 0 Loop time of 0.544384 on 1 procs for 554 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.783974912 -329.78538607 -329.78538607 Force two-norm initial, final = 0.633499 2.11631e-11 Force max component initial, final = 0.610379 1.4312e-11 Final line search alpha, max atom move = 1 1.4312e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45651 | 0.45651 | 0.45651 | 0.0 | 83.86 Neigh | 0.027031 | 0.027031 | 0.027031 | 0.0 | 4.97 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 2.72 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.04536 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 373634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373634 -329.7624 -329.7624 117.69935 -2.4750611 25.480345 330.09277 -329.7624 0 373700 -329.76303 -329.76303 9.9429819 3.9448836 26.890586 -1.0065234 -329.76303 0 373800 -329.76304 -329.76304 -1.2014476 0.33507993 -1.6120536 -2.327369 -329.76304 0 373900 -329.76304 -329.76304 -0.12158723 -0.16523044 -0.11600678 -0.083524451 -329.76304 0 374000 -329.76304 -329.76304 0.012102487 0.048216629 0.079049627 -0.090958795 -329.76304 0 374100 -329.76304 -329.76304 0.10014057 0.14136874 0.074638302 0.084414678 -329.76304 0 374200 -329.76304 -329.76304 0.041277729 0.043522426 0.055586171 0.024724592 -329.76304 0 374300 -329.76304 -329.76304 -0.00074404384 0.013740735 -0.017610185 0.0016373183 -329.76304 0 374400 -329.76304 -329.76304 1.6666354e-06 -0.00010746786 -7.7152907e-05 0.00018962067 -329.76304 0 374464 -329.76304 -329.76304 -3.0666939e-07 -7.0701773e-07 2.1773532e-07 -4.3072575e-07 -329.76304 0 Loop time of 0.718397 on 1 procs for 830 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 = -329.762403528 -329.763044777 -329.763044777 Force two-norm initial, final = 0.424409 1.07447e-09 Force max component initial, final = 0.409833 8.77918e-10 Final line search alpha, max atom move = 1 8.77918e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60179 | 0.60179 | 0.60179 | 0.0 | 83.77 Neigh | 0.022806 | 0.022806 | 0.022806 | 0.0 | 3.17 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 3.01 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.11 Other | | 0.0712 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 374464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374464 -329.75189 -329.75189 62.574178 12.478086 12.913487 162.33096 -329.75189 0 374500 -329.75205 -329.75205 -1.9239868 4.5510413 -8.8831119 -1.4398896 -329.75205 0 374600 -329.75206 -329.75206 1.3716766 2.4496774 1.5397442 0.12560826 -329.75206 0 374695 -329.75206 -329.75206 -0.040275084 -0.012187444 -0.032746055 -0.075891751 -329.75206 0 Loop time of 0.187437 on 1 procs for 231 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 = -329.75189256 -329.752056849 -329.752056849 Force two-norm initial, final = 0.209561 0.000106418 Force max component initial, final = 0.201566 9.42342e-05 Final line search alpha, max atom move = 1 9.42342e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15171 | 0.15171 | 0.15171 | 0.0 | 80.94 Neigh | 0.012723 | 0.012723 | 0.012723 | 0.0 | 6.79 Comm | 0.0059299 | 0.0059299 | 0.0059299 | 0.0 | 3.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.12 Other | | 0.01681 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 374695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374695 -329.75283 -329.75283 -3.92093 -0.49271299 -0.1398978 -11.130179 -329.75283 0 374700 -329.75284 -329.75284 -4.7837572 -0.056096105 -1.8270403 -12.468135 -329.75284 0 374800 -329.75284 -329.75284 -0.021845371 -0.92093044 1.618544 -0.76314969 -329.75284 0 374900 -329.75284 -329.75284 0.068841802 -0.074264779 0.18115241 0.099637771 -329.75284 0 375000 -329.75284 -329.75284 0.038585596 -0.019935648 0.024204188 0.11148825 -329.75284 0 375100 -329.75284 -329.75284 -0.00060062288 -0.0011381508 -0.0089180155 0.0082542976 -329.75284 0 375190 -329.75284 -329.75284 5.9593603e-07 -5.0252341e-05 3.6458958e-05 1.5581192e-05 -329.75284 0 Loop time of 0.42461 on 1 procs for 495 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 = -329.752828603 -329.752844302 -329.752844302 Force two-norm initial, final = 0.02157 1.05326e-07 Force max component initial, final = 0.0138211 6.24016e-08 Final line search alpha, max atom move = 1 6.24016e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36491 | 0.36491 | 0.36491 | 0.0 | 85.94 Neigh | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.97 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 3.02 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.12 Other | | 0.04217 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 375190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375190 -329.76508 -329.76508 -66.95038 -10.35483 -12.661201 -177.83511 -329.76508 0 375200 -329.76526 -329.76526 4.7734914 2.052362 -46.661459 58.929571 -329.76526 0 375300 -329.76529 -329.76529 2.3870322 4.3082976 2.5955889 0.25721002 -329.76529 0 375400 -329.76529 -329.76529 -0.21967216 0.18124478 -0.6625039 -0.17775736 -329.76529 0 375500 -329.76529 -329.76529 0.047689541 0.10298193 0.017667326 0.022419363 -329.76529 0 375600 -329.76529 -329.76529 0.0010359781 0.0049499421 -0.010701455 0.0088594475 -329.76529 0 375611 -329.76529 -329.76529 0.0025919434 -0.0072250475 0.0049467451 0.010054133 -329.76529 0 Loop time of 0.678382 on 1 procs for 421 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 = -329.765075641 -329.765291478 -329.765291478 Force two-norm initial, final = 0.229974 3.69969e-05 Force max component initial, final = 0.220829 1.24849e-05 Final line search alpha, max atom move = 1 1.24849e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5433 | 0.5433 | 0.5433 | 0.0 | 80.09 Neigh | 0.04641 | 0.04641 | 0.04641 | 0.0 | 6.84 Comm | 0.02268 | 0.02268 | 0.02268 | 0.0 | 3.34 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.06 Other | | 0.0655 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375611 -329.78807 -329.78807 -115.65148 7.0019607 -24.085931 -329.87046 -329.78807 0 375700 -329.78877 -329.78877 6.0577804 18.254819 6.6652068 -6.7466849 -329.78877 0 375800 -329.78878 -329.78878 -0.22686656 -0.2465171 -0.62185839 0.18777581 -329.78878 0 375900 -329.78878 -329.78878 0.030656639 0.024185917 0.014931236 0.052852765 -329.78878 0 375975 -329.78878 -329.78878 -5.7193504e-05 -2.0499759e-06 -0.00011080685 -5.8723687e-05 -329.78878 0 Loop time of 0.490074 on 1 procs for 364 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 = -329.788067728 -329.788777137 -329.788777137 Force two-norm initial, final = 0.425028 1.64608e-06 Force max component initial, final = 0.409596 3.34327e-07 Final line search alpha, max atom move = 1 3.34327e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40264 | 0.40264 | 0.40264 | 0.0 | 82.16 Neigh | 0.041286 | 0.041286 | 0.041286 | 0.0 | 8.42 Comm | 0.011728 | 0.011728 | 0.011728 | 0.0 | 2.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.09 Other | | 0.03391 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375975 -329.82107 -329.82107 -158.56317 32.144433 -34.927174 -472.90677 -329.82107 0 376000 -329.82244 -329.82244 -6.9876412 -1.984559 -18.586813 -0.39155154 -329.82244 0 376100 -329.82253 -329.82253 -0.88616976 -1.0060131 -1.3660101 -0.2864861 -329.82253 0 376200 -329.82253 -329.82253 0.027799737 0.13818492 -0.089092479 0.03430677 -329.82253 0 376300 -329.82253 -329.82253 0.0016975748 0.0004759274 0.0021215658 0.0024952312 -329.82253 0 376400 -329.82253 -329.82253 6.5124379e-06 6.5045501e-06 5.8195715e-06 7.2131922e-06 -329.82253 0 376473 -329.82253 -329.82253 4.9767195e-08 4.6453095e-08 4.8181908e-08 5.4666582e-08 -329.82253 0 Loop time of 0.508973 on 1 procs for 498 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.821065775 -329.822530707 -329.822530707 Force two-norm initial, final = 0.610084 1.39317e-10 Force max component initial, final = 0.587141 6.78756e-11 Final line search alpha, max atom move = 1 6.78756e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43156 | 0.43156 | 0.43156 | 0.0 | 84.79 Neigh | 0.015925 | 0.015925 | 0.015925 | 0.0 | 3.13 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 2.82 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.12 Other | | 0.04646 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 376473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376473 -329.86372 -329.86372 -206.18169 40.785985 -45.483679 -613.84737 -329.86372 0 376500 -329.86611 -329.86611 19.726434 26.110512 13.194569 19.874222 -329.86611 0 376600 -329.86623 -329.86623 12.311674 15.147144 10.106483 11.681396 -329.86623 0 376700 -329.86623 -329.86623 0.70969998 0.13698289 0.94535297 1.0467641 -329.86623 0 376800 -329.86623 -329.86623 -0.10070844 -0.31574306 0.51190531 -0.49828758 -329.86623 0 376900 -329.86623 -329.86623 0.18587614 0.1054368 0.23276811 0.21942352 -329.86623 0 377000 -329.86623 -329.86623 0.00094853256 0.002648834 0.00070384646 -0.00050708278 -329.86623 0 377100 -329.86623 -329.86623 0.0006065957 0.0008048409 0.00021132005 0.00080362615 -329.86623 0 377200 -329.86623 -329.86623 6.1702612e-07 5.6174607e-05 -2.7138601e-05 -2.7184927e-05 -329.86623 0 377262 -329.86623 -329.86623 -4.4603822e-08 -3.8577497e-07 4.9742712e-08 2.022208e-07 -329.86623 0 Loop time of 0.746609 on 1 procs for 789 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 = -329.863724052 -329.866229314 -329.866229314 Force two-norm initial, final = 0.791403 5.46139e-10 Force max component initial, final = 0.762019 4.78761e-10 Final line search alpha, max atom move = 1 4.78761e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62175 | 0.62175 | 0.62175 | 0.0 | 83.28 Neigh | 0.024844 | 0.024844 | 0.024844 | 0.0 | 3.33 Comm | 0.023021 | 0.023021 | 0.023021 | 0.0 | 3.08 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.13 Other | | 0.07583 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377262 -329.91624 -329.91624 -256.28554 35.101472 -54.369739 -749.58835 -329.91624 0 377300 -329.91991 -329.91991 23.096943 -24.332591 26.434087 67.189333 -329.91991 0 377400 -329.92004 -329.92004 4.2731336 9.1091484 1.9687275 1.741525 -329.92004 0 377500 -329.92004 -329.92004 0.71253663 1.3147283 1.0502657 -0.22738407 -329.92004 0 377600 -329.92005 -329.92005 0.57577725 0.82405599 -0.23095523 1.134231 -329.92005 0 377700 -329.92005 -329.92005 0.066868845 0.15878134 -0.10742294 0.14924814 -329.92005 0 377800 -329.92005 -329.92005 2.9313449e-05 0.0008823758 0.0024671973 -0.0032616328 -329.92005 0 377900 -329.92005 -329.92005 -1.0590476e-06 -5.7020395e-06 1.1677112e-06 1.3571855e-06 -329.92005 0 378000 -329.92005 -329.92005 -4.5805125e-08 -2.9446888e-07 1.7542244e-07 -1.8368937e-08 -329.92005 0 378100 -329.92005 -329.92005 4.1066459e-09 -2.3871878e-08 1.3915579e-08 2.2276236e-08 -329.92005 0 378103 -329.92005 -329.92005 -2.7777326e-09 -2.3397188e-09 -6.467632e-09 4.7415314e-10 -329.92005 0 Loop time of 0.779499 on 1 procs for 841 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.916236259 -329.920045734 -329.920045734 Force two-norm initial, final = 0.964869 1.0105e-11 Force max component initial, final = 0.93035 8.02544e-12 Final line search alpha, max atom move = 1 8.02544e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63854 | 0.63854 | 0.63854 | 0.0 | 81.92 Neigh | 0.038189 | 0.038189 | 0.038189 | 0.0 | 4.90 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 3.18 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.12 Other | | 0.07683 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 378103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378103 -329.97865 -329.97865 -295.97889 35.251405 -58.107438 -865.08063 -329.97865 0 378200 -329.98381 -329.98381 -1.3856438 -10.098974 5.4921015 0.44994111 -329.98381 0 378300 -329.98385 -329.98385 -2.5805049 -1.2277897 -3.7245494 -2.7891755 -329.98385 0 378400 -329.98385 -329.98385 0.070188949 -0.17444714 0.23799699 0.147017 -329.98385 0 378500 -329.98385 -329.98385 0.026501585 0.053360702 0.02410332 0.0020407321 -329.98385 0 378600 -329.98385 -329.98385 0.00066921036 0.00056010703 -1.4354913e-05 0.001461879 -329.98385 0 378700 -329.98385 -329.98385 1.5950171e-05 -9.1336514e-05 -1.1219406e-05 0.00015040643 -329.98385 0 378800 -329.98385 -329.98385 1.0710767e-08 -1.5129435e-06 -1.0675043e-06 2.6125801e-06 -329.98385 0 378883 -329.98385 -329.98385 2.2110913e-08 1.9014904e-08 1.9997695e-08 2.732014e-08 -329.98385 0 Loop time of 0.830994 on 1 procs for 780 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 = -329.978648648 -329.983854205 -329.983854205 Force two-norm initial, final = 1.11272 5.14881e-11 Force max component initial, final = 1.07344 3.39051e-11 Final line search alpha, max atom move = 1 3.39051e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6545 | 0.6545 | 0.6545 | 0.0 | 78.76 Neigh | 0.059551 | 0.059551 | 0.059551 | 0.0 | 7.17 Comm | 0.02501 | 0.02501 | 0.02501 | 0.0 | 3.01 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.11 Other | | 0.09084 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 136 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 : 378883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378883 -330.04967 -330.04967 -316.40699 48.04948 -55.905931 -941.36452 -330.04967 0 378900 -330.05538 -330.05538 -33.679567 -77.327074 54.263095 -77.974721 -330.05538 0 379000 -330.05607 -330.05607 -5.5112131 -7.4625301 -8.8797959 -0.19131329 -330.05607 0 379100 -330.05607 -330.05607 -0.8305569 -0.3425 -0.88881263 -1.2603581 -330.05607 0 379200 -330.05607 -330.05607 -0.77792829 0.41532114 -1.0633545 -1.6857515 -330.05607 0 379300 -330.05607 -330.05607 -0.31248009 -0.19939719 -0.48410756 -0.25393551 -330.05607 0 379400 -330.05607 -330.05607 0.0059546354 0.035268406 0.033217397 -0.050621897 -330.05607 0 379500 -330.05607 -330.05607 0.0021248588 -0.0014682576 0.020305492 -0.012462658 -330.05607 0 379600 -330.05607 -330.05607 0.011204298 0.014805633 0.0075446954 0.011262566 -330.05607 0 379700 -330.05607 -330.05607 4.5876674e-05 0.0015881379 -0.0013241043 -0.00012640359 -330.05607 0 379787 -330.05607 -330.05607 -8.3950309e-08 -6.8536104e-07 -6.8704239e-07 1.1205525e-06 -330.05607 0 Loop time of 1.05544 on 1 procs for 904 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 = -330.049666806 -330.056069277 -330.056069277 Force two-norm initial, final = 1.21147 4.73593e-09 Force max component initial, final = 1.16778 1.39033e-09 Final line search alpha, max atom move = 1 1.39033e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90743 | 0.90743 | 0.90743 | 0.0 | 85.98 Neigh | 0.03538 | 0.03538 | 0.03538 | 0.0 | 3.35 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 2.24 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.08 Other | | 0.08787 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 379787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379787 -330.12595 -330.12595 -320.57056 57.197185 -51.745379 -967.16348 -330.12595 0 379800 -330.13228 -330.13228 -145.35821 -54.578017 -67.194338 -314.30227 -330.13228 0 379900 -330.13308 -330.13308 0.69167512 0.88255897 -1.1934385 2.3859048 -330.13308 0 380000 -330.13309 -330.13309 2.0911613 -0.19862114 1.9177863 4.5543186 -330.13309 0 380100 -330.13309 -330.13309 1.4451236 0.49203245 1.9294745 1.9138637 -330.13309 0 380200 -330.13309 -330.13309 -0.020542228 0.098269858 0.044221464 -0.20411801 -330.13309 0 380300 -330.13309 -330.13309 -4.5798329e-05 -0.0035591802 0.0069194177 -0.0034976325 -330.13309 0 380400 -330.13309 -330.13309 5.1489793e-05 0.00025567435 0.00014436959 -0.00024557457 -330.13309 0 380500 -330.13309 -330.13309 3.4298509e-07 5.8501179e-06 6.5939365e-06 -1.1415099e-05 -330.13309 0 380600 -330.13309 -330.13309 -6.8937969e-09 1.5369052e-10 1.4354558e-08 -3.518964e-08 -330.13309 0 380620 -330.13309 -330.13309 -9.2267791e-09 1.0676177e-08 -5.9501476e-09 -3.2406367e-08 -330.13309 0 Loop time of 0.8465 on 1 procs for 833 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.125946815 -330.133093586 -330.133093586 Force two-norm initial, final = 1.24651 4.54829e-11 Force max component initial, final = 1.19944 4.01983e-11 Final line search alpha, max atom move = 1 4.01983e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67333 | 0.67333 | 0.67333 | 0.0 | 79.54 Neigh | 0.063568 | 0.063568 | 0.063568 | 0.0 | 7.51 Comm | 0.038586 | 0.038586 | 0.038586 | 0.0 | 4.56 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.11 Other | | 0.06993 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 380620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380620 -330.20228 -330.20228 -314.17347 46.378212 -48.782147 -940.11646 -330.20228 0 380700 -330.20941 -330.20941 -7.5908442 -6.035082 -8.311668 -8.4257825 -330.20941 0 380800 -330.20955 -330.20955 -0.36646784 -0.32598951 -0.129099 -0.64431501 -330.20955 0 380900 -330.20955 -330.20955 0.20627358 0.35775478 0.10252557 0.1585404 -330.20955 0 381000 -330.20955 -330.20955 -0.048375967 -0.043338762 0.10736603 -0.20915517 -330.20955 0 381100 -330.20955 -330.20955 -0.015531668 -0.016840896 -0.0112586 -0.018495509 -330.20955 0 381174 -330.20955 -330.20955 0.000189827 -0.00047705909 -0.0002673551 0.0013138952 -330.20955 0 Loop time of 0.546375 on 1 procs for 554 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 = -330.202283837 -330.209546111 -330.209546111 Force two-norm initial, final = 1.21321 3.5035e-06 Force max component initial, final = 1.16558 1.62939e-06 Final line search alpha, max atom move = 1 1.62939e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42402 | 0.42402 | 0.42402 | 0.0 | 77.61 Neigh | 0.035974 | 0.035974 | 0.035974 | 0.0 | 6.58 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 2.91 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.10 Other | | 0.06984 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 381174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381174 -330.27215 -330.27215 -295.83696 13.313034 -46.123201 -854.70073 -330.27215 0 381200 -330.2783 -330.2783 98.297179 0.85457396 143.22273 150.81423 -330.2783 0 381300 -330.2787 -330.2787 -1.9785367 -3.4876005 0.26351738 -2.7115271 -330.2787 0 381400 -330.2787 -330.2787 1.3167344 1.5065221 -0.1335755 2.5772565 -330.2787 0 381500 -330.2787 -330.2787 0.44047242 0.16298532 0.82953612 0.32889581 -330.2787 0 381600 -330.2787 -330.2787 0.163799 -0.093098705 0.22142921 0.36306649 -330.2787 0 381700 -330.2787 -330.2787 0.050265366 0.061607794 0.040493153 0.048695152 -330.2787 0 381800 -330.2787 -330.2787 0.0069796294 0.008389385 0.01944112 -0.0068916169 -330.2787 0 381900 -330.2787 -330.2787 0.00096088199 -0.042823561 0.011074679 0.034631528 -330.2787 0 382000 -330.2787 -330.2787 0.00047233867 0.0002272743 0.00083237482 0.00035736689 -330.2787 0 382100 -330.2787 -330.2787 1.4817398e-07 2.1412211e-07 -4.9501543e-07 7.2541527e-07 -330.2787 0 382102 -330.2787 -330.2787 1.0822084e-07 7.9056722e-08 2.6350361e-07 -1.7897795e-08 -330.2787 0 Loop time of 0.829615 on 1 procs for 928 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 = -330.27215191 -330.278702662 -330.278702662 Force two-norm initial, final = 1.10398 5.62115e-10 Force max component initial, final = 1.05939 3.26534e-10 Final line search alpha, max atom move = 1 3.26534e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69635 | 0.69635 | 0.69635 | 0.0 | 83.94 Neigh | 0.032986 | 0.032986 | 0.032986 | 0.0 | 3.98 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 2.95 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.11 Other | | 0.07468 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 382102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382102 -330.32822 -330.32822 -253.02466 -30.551019 -38.973779 -689.54919 -330.32822 0 382200 -330.33299 -330.33299 -1.1113909 -1.6614446 -1.5404979 -0.13223016 -330.33299 0 382300 -330.333 -330.333 0.046429551 0.013839473 1.2699076 -1.1444584 -330.333 0 382400 -330.333 -330.333 -0.062295272 0.33901035 -0.36897946 -0.15691671 -330.333 0 382500 -330.333 -330.333 -0.051408383 -0.071111473 -0.10183593 0.018722254 -330.333 0 382600 -330.333 -330.333 -0.047595128 -0.25638483 -0.015316041 0.12891549 -330.333 0 382700 -330.333 -330.333 -0.015991677 -0.01708224 -0.065633181 0.034740391 -330.333 0 382800 -330.333 -330.333 -0.0072224913 -0.00098678628 -0.03066913 0.0099884428 -330.333 0 382900 -330.333 -330.333 -0.0040960267 -0.0038322082 -0.0057253034 -0.0027305685 -330.333 0 383000 -330.333 -330.333 -2.3261437e-05 -2.1761283e-05 -2.620077e-05 -2.1822257e-05 -330.333 0 383100 -330.333 -330.333 4.1399029e-07 5.1821505e-07 3.3884544e-07 3.8491038e-07 -330.333 0 383200 -330.333 -330.333 -2.6603786e-10 -1.0854255e-09 7.8130809e-10 -4.9399617e-10 -330.333 0 383211 -330.333 -330.333 2.0455609e-09 2.8347868e-09 2.248345e-09 1.0535508e-09 -330.333 0 Loop time of 1.09772 on 1 procs for 1109 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 = -330.328220452 -330.332999662 -330.332999662 Force two-norm initial, final = 0.893014 4.93914e-12 Force max component initial, final = 0.854473 3.51132e-12 Final line search alpha, max atom move = 1 3.51132e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95141 | 0.95141 | 0.95141 | 0.0 | 86.67 Neigh | 0.027686 | 0.027686 | 0.027686 | 0.0 | 2.52 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 2.55 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.11 Other | | 0.08924 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 383211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383211 -330.36335 -330.36335 -164.61024 -61.454508 -19.772969 -412.60324 -330.36335 0 383300 -330.36536 -330.36536 -5.770849 -15.256068 3.9408541 -5.9973331 -330.36536 0 383400 -330.3654 -330.3654 -0.50695022 -1.1379609 0.035633067 -0.41852278 -330.3654 0 383500 -330.3654 -330.3654 0.011522367 -0.14877737 -0.001994152 0.18533862 -330.3654 0 383600 -330.3654 -330.3654 0.00051211477 0.01374184 -0.0066774698 -0.0055280256 -330.3654 0 383700 -330.3654 -330.3654 -0.00031936943 -0.00028632628 -0.00033092347 -0.00034085855 -330.3654 0 383800 -330.3654 -330.3654 -1.857059e-08 -1.1536507e-07 -9.7438204e-07 1.0340353e-06 -330.3654 0 383900 -330.3654 -330.3654 1.6482847e-10 1.6666576e-08 1.940402e-08 -3.5576111e-08 -330.3654 0 383921 -330.3654 -330.3654 -1.537268e-08 5.8936541e-09 -1.3329119e-08 -3.8682576e-08 -330.3654 0 Loop time of 0.615628 on 1 procs for 710 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 = -330.363350518 -330.365401825 -330.365401825 Force two-norm initial, final = 0.540917 9.45288e-11 Force max component initial, final = 0.51117 4.79287e-11 Final line search alpha, max atom move = 1 4.79287e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48594 | 0.48594 | 0.48594 | 0.0 | 78.93 Neigh | 0.040987 | 0.040987 | 0.040987 | 0.0 | 6.66 Comm | 0.031277 | 0.031277 | 0.031277 | 0.0 | 5.08 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.11 Other | | 0.0566 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 73 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 : 383921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383921 -330.3723 -330.3723 -6.2450756 -52.895966 23.989716 10.171023 -330.3723 0 384000 -330.37252 -330.37252 0.15967692 2.3351752 -1.8421563 -0.013988084 -330.37252 0 384100 -330.37252 -330.37252 1.0728463 0.2703391 2.1891149 0.75908477 -330.37252 0 384200 -330.37252 -330.37252 -1.0367747 -2.296066 -0.35832667 -0.45593153 -330.37252 0 384300 -330.37252 -330.37252 -0.11867713 -0.62458264 0.96670945 -0.6981582 -330.37252 0 384400 -330.37252 -330.37252 0.08359052 0.19794015 0.16565679 -0.11282538 -330.37252 0 384478 -330.37252 -330.37252 0.0039827537 0.024727281 0.0033652761 -0.016144296 -330.37252 0 Loop time of 0.946168 on 1 procs for 557 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 = -330.372301062 -330.372522716 -330.372522716 Force two-norm initial, final = 0.0911752 5.19338e-05 Force max component initial, final = 0.0655213 3.06308e-05 Final line search alpha, max atom move = 1 3.06308e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75501 | 0.75501 | 0.75501 | 0.0 | 79.80 Neigh | 0.029604 | 0.029604 | 0.029604 | 0.0 | 3.13 Comm | 0.038217 | 0.038217 | 0.038217 | 0.0 | 4.04 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.06 Other | | 0.1226 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384478 -330.35305 -330.35305 169.58208 -41.660357 84.878284 465.52833 -330.35305 0 384500 -330.35471 -330.35471 -37.66498 34.009609 -61.57835 -85.4262 -330.35471 0 384600 -330.35482 -330.35482 0.11417008 0.38027977 0.661214 -0.69898354 -330.35482 0 384700 -330.35483 -330.35483 -0.57244455 -0.77978845 -0.71747854 -0.22006665 -330.35483 0 384800 -330.35483 -330.35483 -0.12972491 -0.3534357 -0.44181758 0.40607857 -330.35483 0 384900 -330.35483 -330.35483 -0.0058514401 -0.0045091937 -0.058988969 0.045943842 -330.35483 0 385000 -330.35483 -330.35483 1.2943135e-05 -6.3310403e-05 -0.00028923326 0.00039137306 -330.35483 0 385100 -330.35483 -330.35483 2.8259916e-05 -5.8281492e-05 -0.0001217758 0.00026483703 -330.35483 0 385200 -330.35483 -330.35483 1.0331215e-07 7.0767773e-08 8.9120831e-08 1.5004784e-07 -330.35483 0 385270 -330.35483 -330.35483 -3.0157443e-08 -7.9376374e-08 -2.1064079e-08 9.9681243e-09 -330.35483 0 Loop time of 0.686277 on 1 procs for 792 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 = -330.353054104 -330.354827967 -330.354827967 Force two-norm initial, final = 0.612267 1.03169e-10 Force max component initial, final = 0.576635 9.83518e-11 Final line search alpha, max atom move = 1 9.83518e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56153 | 0.56153 | 0.56153 | 0.0 | 81.82 Neigh | 0.029141 | 0.029141 | 0.029141 | 0.0 | 4.25 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 2.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.11 Other | | 0.07487 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 385270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385270 -330.31285 -330.31285 255.11395 -69.038902 121.74768 712.63307 -330.31285 0 385300 -330.31645 -330.31645 42.194494 19.962927 82.967184 23.653369 -330.31645 0 385400 -330.31664 -330.31664 -1.828123 -2.4022015 -0.82759393 -2.2545735 -330.31664 0 385500 -330.31664 -330.31664 0.64791681 0.91915459 0.57170183 0.45289401 -330.31664 0 385600 -330.31664 -330.31664 -0.39350994 -0.77893691 -0.3982212 -0.0033717239 -330.31664 0 385700 -330.31664 -330.31664 -0.0026871973 -0.00093074912 -0.0058114699 -0.0013193727 -330.31664 0 385800 -330.31664 -330.31664 -8.870901e-06 -5.2132219e-06 -1.2863969e-05 -8.5355121e-06 -330.31664 0 385855 -330.31664 -330.31664 1.2328848e-09 3.8757756e-09 6.6610194e-10 -8.4322305e-10 -330.31664 0 Loop time of 0.625269 on 1 procs for 585 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 = -330.312849 -330.316643765 -330.316643765 Force two-norm initial, final = 0.935731 1.19659e-11 Force max component initial, final = 0.882826 4.80348e-12 Final line search alpha, max atom move = 1 4.80348e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50119 | 0.50119 | 0.50119 | 0.0 | 80.16 Neigh | 0.043737 | 0.043737 | 0.043737 | 0.0 | 6.99 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 2.64 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.06308 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385855 -330.26007 -330.26007 288.39588 -98.946126 138.12849 826.00529 -330.26007 0 385900 -330.26484 -330.26484 -4.1049026 17.888164 -22.73005 -7.4728222 -330.26484 0 386000 -330.26494 -330.26494 1.0780128 0.80379621 1.3121546 1.1180875 -330.26494 0 386100 -330.26494 -330.26494 0.61978531 0.35567097 0.78569237 0.71799259 -330.26494 0 386200 -330.26494 -330.26494 -0.010588732 -0.0069726799 -0.0053250894 -0.019468427 -330.26494 0 386218 -330.26494 -330.26494 -0.0001332113 0.0052652043 0.0021525991 -0.0078174372 -330.26494 0 Loop time of 0.316813 on 1 procs for 363 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.26006565 -330.264943555 -330.264943555 Force two-norm initial, final = 1.08634 1.29473e-05 Force max component initial, final = 1.02345 9.68419e-06 Final line search alpha, max atom move = 1 9.68419e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25199 | 0.25199 | 0.25199 | 0.0 | 79.54 Neigh | 0.025403 | 0.025403 | 0.025403 | 0.0 | 8.02 Comm | 0.010351 | 0.010351 | 0.010351 | 0.0 | 3.27 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.11 Other | | 0.02863 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 386218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386218 -330.21882 -330.21882 205.21168 51.400657 5.776173 558.4582 -330.21882 0 386300 -330.22104 -330.22104 11.453707 11.260936 5.4440287 17.656157 -330.22104 0 386400 -330.22106 -330.22106 -2.8166266 -3.8323462 -2.102784 -2.5147495 -330.22106 0 386500 -330.22106 -330.22106 -0.78102947 -1.0886578 -0.63231524 -0.62211532 -330.22106 0 386600 -330.22106 -330.22106 0.084892112 0.054643011 0.11430018 0.085733146 -330.22106 0 386700 -330.22106 -330.22106 0.18361426 0.12183807 0.16665452 0.26235018 -330.22106 0 386800 -330.22106 -330.22106 0.0041051975 0.0094733264 -0.003568508 0.0064107743 -330.22106 0 386900 -330.22106 -330.22106 4.9126037e-06 -5.9215528e-05 2.6878001e-05 4.7075338e-05 -330.22106 0 387000 -330.22106 -330.22106 -3.0149496e-09 -1.8069841e-09 7.6482855e-09 -1.488615e-08 -330.22106 0 387001 -330.22106 -330.22106 1.2488547e-09 -7.0670581e-08 -1.0698604e-08 8.5115749e-08 -330.22106 0 Loop time of 0.662634 on 1 procs for 783 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 = -330.218817246 -330.221062538 -330.221062538 Force two-norm initial, final = 0.723713 1.44155e-10 Force max component initial, final = 0.692086 1.05471e-10 Final line search alpha, max atom move = 1 1.05471e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54179 | 0.54179 | 0.54179 | 0.0 | 81.76 Neigh | 0.036195 | 0.036195 | 0.036195 | 0.0 | 5.46 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.27 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.11 Other | | 0.06208 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 387001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387001 -330.15301 -330.15301 307.32889 -105.80094 117.8234 909.96421 -330.15301 0 387100 -330.15854 -330.15854 4.481245 23.065006 7.2327697 -16.85404 -330.15854 0 387200 -330.15858 -330.15858 0.096797272 0.41761424 0.21465775 -0.34188018 -330.15858 0 387300 -330.15858 -330.15858 0.19983592 0.038581717 0.26747373 0.29345231 -330.15858 0 387400 -330.15858 -330.15858 0.002124829 0.0015523043 0.0013613011 0.0034608816 -330.15858 0 387500 -330.15858 -330.15858 0.00010077555 8.2786333e-05 -0.00016658828 0.00038612859 -330.15858 0 387600 -330.15858 -330.15858 7.5366623e-08 -3.1523944e-07 -1.7582272e-07 7.1716203e-07 -330.15858 0 387700 -330.15858 -330.15858 3.738716e-08 -6.4663922e-08 -1.5837682e-08 1.9266308e-07 -330.15858 0 387722 -330.15858 -330.15858 -4.3151806e-09 -6.1249709e-10 -2.4594307e-09 -9.8736141e-09 -330.15858 0 Loop time of 0.7284 on 1 procs for 721 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 = -330.153006026 -330.158578986 -330.158578986 Force two-norm initial, final = 1.18915 1.93042e-11 Force max component initial, final = 1.12787 1.22356e-11 Final line search alpha, max atom move = 1 1.22356e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60275 | 0.60275 | 0.60275 | 0.0 | 82.75 Neigh | 0.039734 | 0.039734 | 0.039734 | 0.0 | 5.45 Comm | 0.020945 | 0.020945 | 0.020945 | 0.0 | 2.88 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.11 Other | | 0.06401 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 387722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387722 -330.09197 -330.09197 294.828 -99.252188 115.51981 868.21637 -330.09197 0 387800 -330.09688 -330.09688 -5.2445022 -5.4308682 1.4883175 -11.790956 -330.09688 0 387900 -330.0969 -330.0969 -0.4375937 -1.7117218 0.80195953 -0.40301888 -330.0969 0 388000 -330.0969 -330.0969 -0.034613249 -0.74804774 0.9046484 -0.2604404 -330.0969 0 388100 -330.0969 -330.0969 -0.0029491111 0.02989211 -0.050292631 0.011553187 -330.0969 0 388200 -330.0969 -330.0969 0.00088137591 -0.034917694 0.026802762 0.01075906 -330.0969 0 388241 -330.0969 -330.0969 -6.3940861e-05 0.0017781857 -0.00067269008 -0.0012973182 -330.0969 0 Loop time of 0.527399 on 1 procs for 519 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 = -330.091965193 -330.0969041 -330.0969041 Force two-norm initial, final = 1.13403 3.75285e-06 Force max component initial, final = 1.07635 2.20541e-06 Final line search alpha, max atom move = 1 2.20541e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42889 | 0.42889 | 0.42889 | 0.0 | 81.32 Neigh | 0.041467 | 0.041467 | 0.041467 | 0.0 | 7.86 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 2.86 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.04136 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 104 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 : 388241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388241 -330.03623 -330.03623 272.80088 -77.018434 108.24552 787.17555 -330.03623 0 388300 -330.04015 -330.04015 -0.41915751 -1.2844608 -2.416427 2.4434152 -330.04015 0 388400 -330.04021 -330.04021 -0.3245856 0.26695717 -1.4858071 0.24509315 -330.04021 0 388500 -330.04021 -330.04021 -0.54802295 -1.0909451 -0.55064154 -0.0024822112 -330.04021 0 388600 -330.04021 -330.04021 -0.027274794 0.011608322 -0.039809635 -0.053623068 -330.04021 0 388700 -330.04021 -330.04021 -0.0032360537 0.031410352 -0.061505576 0.020387063 -330.04021 0 388790 -330.04021 -330.04021 -0.0019660098 -0.0032236382 0.0012711218 -0.0039455131 -330.04021 0 Loop time of 0.485673 on 1 procs for 549 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 = -330.036233289 -330.040209835 -330.040209835 Force two-norm initial, final = 1.02637 6.55591e-06 Force max component initial, final = 0.976094 4.89182e-06 Final line search alpha, max atom move = 1 4.89182e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38625 | 0.38625 | 0.38625 | 0.0 | 79.53 Neigh | 0.038884 | 0.038884 | 0.038884 | 0.0 | 8.01 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.10 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.13 Other | | 0.04473 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 388790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388790 -329.98849 -329.98849 238.16716 -54.979544 94.604022 674.87699 -329.98849 0 388800 -329.99093 -329.99093 39.189268 -246.10044 117.08665 246.5816 -329.99093 0 388900 -329.99136 -329.99136 -0.47106594 14.362296 -5.1861435 -10.589351 -329.99136 0 389000 -329.99137 -329.99137 0.65008289 -0.014914419 1.5980826 0.36708045 -329.99137 0 389100 -329.99137 -329.99137 0.68876142 0.31558586 1.5196539 0.23104452 -329.99137 0 389200 -329.99137 -329.99137 -0.01301049 -0.014683465 -0.0083102077 -0.016037797 -329.99137 0 389300 -329.99137 -329.99137 -0.0078835964 -0.0097365297 -0.00597446 -0.0079397995 -329.99137 0 389400 -329.99137 -329.99137 6.9440925e-06 -5.4066677e-05 2.3212502e-05 5.1686453e-05 -329.99137 0 389500 -329.99137 -329.99137 -1.4363416e-09 1.7910598e-06 8.0098563e-07 -2.5963545e-06 -329.99137 0 389600 -329.99137 -329.99137 -9.3184506e-09 2.4555326e-08 -4.3109115e-08 -9.4015632e-09 -329.99137 0 389690 -329.99137 -329.99137 1.8576176e-09 2.572663e-09 1.803718e-09 1.196472e-09 -329.99137 0 Loop time of 1.27249 on 1 procs for 900 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 = -329.988489014 -329.991366975 -329.991366975 Force two-norm initial, final = 0.878413 5.04511e-12 Force max component initial, final = 0.83702 3.19173e-12 Final line search alpha, max atom move = 1 3.19173e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 86.56 Neigh | 0.024326 | 0.024326 | 0.024326 | 0.0 | 1.91 Comm | 0.034132 | 0.034132 | 0.034132 | 0.0 | 2.68 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.07 Other | | 0.1115 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 389690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389690 -329.95011 -329.95011 192.15945 -38.893763 74.766364 540.60575 -329.95011 0 389700 -329.95162 -329.95162 3.3808891 -254.09583 64.000958 200.23754 -329.95162 0 389800 -329.95193 -329.95193 -0.62211624 -1.7617867 -0.7946903 0.69012825 -329.95193 0 389900 -329.95193 -329.95193 0.27450624 0.55424004 -0.048796921 0.31807561 -329.95193 0 390000 -329.95194 -329.95194 0.20261634 0.3381111 0.27329426 -0.0035563421 -329.95194 0 390100 -329.95194 -329.95194 -0.089414005 0.028331121 -0.1548576 -0.14171553 -329.95194 0 390200 -329.95194 -329.95194 -0.033888461 -0.0072751577 -0.08894549 -0.0054447356 -329.95194 0 390300 -329.95194 -329.95194 -0.034156368 -0.086710886 -0.032394078 0.016635859 -329.95194 0 390381 -329.95194 -329.95194 0.0079297596 -0.0028787578 0.021721356 0.0049466803 -329.95194 0 Loop time of 0.835534 on 1 procs for 691 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 = -329.950111267 -329.951935661 -329.951935661 Force two-norm initial, final = 0.702422 3.41307e-05 Force max component initial, final = 0.670616 2.6949e-05 Final line search alpha, max atom move = 1 2.6949e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68971 | 0.68971 | 0.68971 | 0.0 | 82.55 Neigh | 0.039878 | 0.039878 | 0.039878 | 0.0 | 4.77 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 2.35 Output | 0.013427 | 0.013427 | 0.013427 | 0.0 | 1.61 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.09 Other | | 0.07214 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 390381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390381 -329.92182 -329.92182 143.71688 -17.490258 52.754546 395.88634 -329.92182 0 390400 -329.92268 -329.92268 -3.3867875 -3.0741245 2.2586986 -9.3449368 -329.92268 0 390500 -329.92279 -329.92279 -2.4951371 1.8643205 -6.4563881 -2.8933435 -329.92279 0 390600 -329.92279 -329.92279 0.008335784 -0.0019848736 0.003093925 0.023898301 -329.92279 0 390700 -329.92279 -329.92279 0.034877809 0.03160947 -0.0241794 0.097203358 -329.92279 0 390800 -329.92279 -329.92279 -8.8427178e-06 -4.4250322e-05 -5.5481421e-06 2.3270311e-05 -329.92279 0 390900 -329.92279 -329.92279 -1.923655e-05 -1.5909841e-05 -1.350003e-05 -2.8299778e-05 -329.92279 0 391000 -329.92279 -329.92279 4.4048806e-09 1.621462e-08 -3.5038191e-08 3.2038213e-08 -329.92279 0 391100 -329.92279 -329.92279 1.5225121e-08 1.5046626e-08 -1.8184578e-08 4.8813315e-08 -329.92279 0 391117 -329.92279 -329.92279 3.6745445e-09 1.6428032e-09 1.0639115e-08 -1.2582846e-09 -329.92279 0 Loop time of 0.767062 on 1 procs for 736 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 = -329.921818403 -329.922786273 -329.922786273 Force two-norm initial, final = 0.512782 1.49892e-11 Force max component initial, final = 0.491171 1.32014e-11 Final line search alpha, max atom move = 1 1.32014e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64299 | 0.64299 | 0.64299 | 0.0 | 83.83 Neigh | 0.030898 | 0.030898 | 0.030898 | 0.0 | 4.03 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 2.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.12 Other | | 0.07007 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 391117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391117 -329.9044 -329.9044 93.493499 4.5093905 31.399939 244.57117 -329.9044 0 391200 -329.90476 -329.90476 0.18142451 0.063640062 0.047384435 0.43324902 -329.90476 0 391300 -329.90476 -329.90476 -0.55129934 -1.1952565 -0.40766248 -0.050978994 -329.90476 0 391400 -329.90476 -329.90476 -0.10092237 0.081397323 -0.056830893 -0.32733355 -329.90476 0 391500 -329.90476 -329.90476 0.043815501 -0.18565757 0.23974417 0.077359908 -329.90476 0 391600 -329.90476 -329.90476 0.00012861849 0.00046368701 -9.6368924e-05 1.8537382e-05 -329.90476 0 391700 -329.90476 -329.90476 7.2383503e-05 8.1551129e-05 5.7979462e-05 7.7619918e-05 -329.90476 0 391800 -329.90476 -329.90476 2.3066601e-06 1.659583e-06 2.4363246e-06 2.8240726e-06 -329.90476 0 391900 -329.90476 -329.90476 1.7418535e-08 6.4272993e-09 2.227293e-08 2.3555377e-08 -329.90476 0 391924 -329.90476 -329.90476 -9.2083644e-09 -1.639255e-08 -1.9576348e-11 -1.1212967e-08 -329.90476 0 Loop time of 1.03919 on 1 procs for 807 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 = -329.904399058 -329.904764716 -329.904764716 Force two-norm initial, final = 0.315941 2.57941e-11 Force max component initial, final = 0.303473 2.03424e-11 Final line search alpha, max atom move = 1 2.03424e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91476 | 0.91476 | 0.91476 | 0.0 | 88.03 Neigh | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.07 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 2.07 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.08 Other | | 0.08037 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391924 -329.89853 -329.89853 33.777662 5.9341274 10.749861 84.648997 -329.89853 0 392000 -329.89858 -329.89858 -1.0409189 -0.77792108 0.53638888 -2.8812245 -329.89858 0 392100 -329.89858 -329.89858 -0.26558798 -0.22957412 -0.11652816 -0.45066168 -329.89858 0 392200 -329.89858 -329.89858 -0.51205899 0.26815565 -0.880916 -0.92341662 -329.89858 0 392300 -329.89858 -329.89858 -0.08853188 -0.08380927 -0.0014344122 -0.18035196 -329.89858 0 392400 -329.89858 -329.89858 -0.00058684916 -0.0014673161 -0.006317892 0.0060246607 -329.89858 0 392500 -329.89858 -329.89858 0.0020167708 0.0031769119 0.0017970946 0.001076306 -329.89858 0 392600 -329.89858 -329.89858 2.477226e-05 -9.1133556e-05 -0.00014850065 0.00031395099 -329.89858 0 392646 -329.89858 -329.89858 4.6363681e-05 0.0011776556 -0.00087791906 -0.00016064554 -329.89858 0 Loop time of 0.623463 on 1 procs for 722 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 = -329.898529384 -329.898578736 -329.898578736 Force two-norm initial, final = 0.10969 1.84971e-06 Force max component initial, final = 0.105044 1.46144e-06 Final line search alpha, max atom move = 1 1.46144e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53569 | 0.53569 | 0.53569 | 0.0 | 85.92 Neigh | 0.0073397 | 0.0073397 | 0.0073397 | 0.0 | 1.18 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.12 Other | | 0.06147 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392646 -329.90434 -329.90434 -31.170659 -5.8159357 -9.7311023 -77.964939 -329.90434 0 392700 -329.90441 -329.90441 -0.85655102 -0.51689802 -1.1089422 -0.94381284 -329.90441 0 392800 -329.90441 -329.90441 -0.01849128 -0.11200828 0.16582809 -0.10929365 -329.90441 0 392900 -329.90441 -329.90441 -0.019133079 0.11902983 -0.017978799 -0.15845027 -329.90441 0 393000 -329.90441 -329.90441 -0.026732638 -0.027126936 -0.027146373 -0.025924606 -329.90441 0 393100 -329.90441 -329.90441 -8.539995e-05 -0.0013878137 0.0016072577 -0.00047564385 -329.90441 0 393200 -329.90441 -329.90441 -3.8024354e-06 4.8579253e-06 1.1622411e-06 -1.7427473e-05 -329.90441 0 393239 -329.90441 -329.90441 4.0632426e-07 6.7980135e-07 -4.0048524e-06 4.5440238e-06 -329.90441 0 Loop time of 0.579493 on 1 procs for 593 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 = -329.904344673 -329.904410425 -329.904410425 Force two-norm initial, final = 0.103833 7.60505e-09 Force max component initial, final = 0.0967527 5.63902e-09 Final line search alpha, max atom move = 1 5.63902e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51209 | 0.51209 | 0.51209 | 0.0 | 88.37 Neigh | 0.0050874 | 0.0050874 | 0.0050874 | 0.0 | 0.88 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 2.44 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.12 Other | | 0.04737 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 393239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393239 -329.92143 -329.92143 -88.198716 -1.7631034 -30.287199 -232.54584 -329.92143 0 393300 -329.92183 -329.92183 -6.133948 -16.373629 2.537508 -4.5657228 -329.92183 0 393400 -329.92183 -329.92183 -0.8516726 -0.17105372 -1.4734168 -0.9105473 -329.92183 0 393500 -329.92183 -329.92183 -0.16737253 -0.70480344 0.66863398 -0.46594812 -329.92183 0 393600 -329.92183 -329.92183 -0.13713505 -0.78007753 1.6146291 -1.2459567 -329.92183 0 393700 -329.92183 -329.92183 0.0092465836 -0.094534825 -0.020803887 0.14307846 -329.92183 0 393800 -329.92183 -329.92183 -3.2553638e-05 1.6991821e-05 -0.00015884833 4.4195598e-05 -329.92183 0 393900 -329.92183 -329.92183 -9.0633802e-06 1.3681405e-05 1.384996e-05 -5.4721505e-05 -329.92183 0 393942 -329.92183 -329.92183 -1.0156593e-07 -5.5537611e-07 5.5047526e-07 -2.9979693e-07 -329.92183 0 Loop time of 0.718074 on 1 procs for 703 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.921426718 -329.921831428 -329.921831428 Force two-norm initial, final = 0.302878 2.12293e-09 Force max component initial, final = 0.288576 6.8913e-10 Final line search alpha, max atom move = 1 6.8913e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63227 | 0.63227 | 0.63227 | 0.0 | 88.05 Neigh | 0.011958 | 0.011958 | 0.011958 | 0.0 | 1.67 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 2.44 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.11 Other | | 0.0554 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 393942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393942 -329.94904 -329.94904 -137.34581 17.177089 -51.384357 -377.83016 -329.94904 0 394000 -329.95003 -329.95003 -18.750781 5.6342113 -41.396521 -20.490034 -329.95003 0 394100 -329.95006 -329.95006 -0.25709743 -0.76214861 -0.06857337 0.059429682 -329.95006 0 394200 -329.95006 -329.95006 -0.0077377921 0.3331051 -0.10209785 -0.25422062 -329.95006 0 394300 -329.95006 -329.95006 -0.027592567 -0.02635022 -0.030755316 -0.025672164 -329.95006 0 394366 -329.95006 -329.95006 -7.1935363e-06 -3.4003276e-06 -1.1564192e-05 -6.6160897e-06 -329.95006 0 Loop time of 0.652919 on 1 procs for 424 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949036411 -329.950057148 -329.950057148 Force two-norm initial, final = 0.491357 3.88314e-08 Force max component initial, final = 0.468829 1.43477e-08 Final line search alpha, max atom move = 1 1.43477e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47939 | 0.47939 | 0.47939 | 0.0 | 73.42 Neigh | 0.01943 | 0.01943 | 0.01943 | 0.0 | 2.98 Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 3.40 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.06 Other | | 0.1314 | | | 20.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 394366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394366 -329.98653 -329.98653 -186.66036 30.277692 -72.505756 -517.75302 -329.98653 0 394400 -329.98834 -329.98834 19.58004 -0.59084938 48.060046 11.270925 -329.98834 0 394500 -329.98842 -329.98842 -1.5197246 0.56742091 -4.4210695 -0.70552528 -329.98842 0 394600 -329.98843 -329.98843 -0.69669659 -1.1956258 0.28246866 -1.1769326 -329.98843 0 394700 -329.98843 -329.98843 -0.55540973 0.61917493 -0.61076501 -1.6746391 -329.98843 0 394800 -329.98843 -329.98843 -0.1205451 0.0094216371 -0.37470888 0.0036519361 -329.98843 0 394900 -329.98843 -329.98843 0.0095228772 0.0056169762 -0.021424571 0.044376227 -329.98843 0 395000 -329.98843 -329.98843 -0.0016399423 -0.0096826191 -0.05247192 0.057234712 -329.98843 0 395100 -329.98843 -329.98843 -0.0024872247 0.0063283103 -0.011121963 -0.0026680212 -329.98843 0 395200 -329.98843 -329.98843 -6.6955202e-08 6.7296379e-07 -8.6004282e-07 -1.3786573e-08 -329.98843 0 395235 -329.98843 -329.98843 1.0064692e-08 -7.8451292e-08 -1.4187806e-08 1.2283317e-07 -329.98843 0 Loop time of 0.860338 on 1 procs for 869 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986528933 -329.988427383 -329.988427383 Force two-norm initial, final = 0.673014 3.68924e-10 Force max component initial, final = 0.642374 1.52408e-10 Final line search alpha, max atom move = 1 1.52408e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68116 | 0.68116 | 0.68116 | 0.0 | 79.17 Neigh | 0.057291 | 0.057291 | 0.057291 | 0.0 | 6.66 Comm | 0.038302 | 0.038302 | 0.038302 | 0.0 | 4.45 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.10 Other | | 0.08255 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 395235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395235 -330.03341 -330.03341 -233.04256 38.527447 -90.227811 -647.42732 -330.03341 0 395300 -330.03634 -330.03634 28.520458 34.485981 -0.65433814 51.729732 -330.03634 0 395400 -330.03638 -330.03638 2.341512 3.5898468 -2.0120754 5.4467645 -330.03638 0 395500 -330.03639 -330.03639 0.8496135 0.71222002 0.5986052 1.2380153 -330.03639 0 395600 -330.03639 -330.03639 -0.085305552 -0.047876751 -0.16866417 -0.039375739 -330.03639 0 395700 -330.03639 -330.03639 -0.0019696591 -0.0095504753 -0.00075095164 0.0043924497 -330.03639 0 395724 -330.03639 -330.03639 -0.0010887299 -0.0012235501 -0.0010793732 -0.00096326626 -330.03639 0 Loop time of 0.427509 on 1 procs for 489 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 = -330.03340791 -330.036386046 -330.036386046 Force two-norm initial, final = 0.840648 2.70334e-06 Force max component initial, final = 0.803127 1.51732e-06 Final line search alpha, max atom move = 1 1.51732e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34669 | 0.34669 | 0.34669 | 0.0 | 81.10 Neigh | 0.027303 | 0.027303 | 0.027303 | 0.0 | 6.39 Comm | 0.013542 | 0.013542 | 0.013542 | 0.0 | 3.17 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.03936 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 395724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395724 -330.08858 -330.08858 -265.91084 55.47985 -100.92735 -752.28502 -330.08858 0 395800 -330.09261 -330.09261 28.070366 -31.860921 46.041098 70.03092 -330.09261 0 395900 -330.09266 -330.09266 -1.5744187 -2.1267634 -3.8730027 1.27651 -330.09266 0 396000 -330.09266 -330.09266 -0.060790851 -0.23815254 0.14796403 -0.092184041 -330.09266 0 396100 -330.09266 -330.09266 -7.8746686e-05 -0.012653799 -0.069084778 0.081502337 -330.09266 0 396200 -330.09266 -330.09266 -0.0018374193 -0.014256454 0.0072055501 0.0015386462 -330.09266 0 396256 -330.09266 -330.09266 0.0024645486 0.0022229716 0.002110535 0.0030601394 -330.09266 0 Loop time of 0.48156 on 1 procs for 532 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 = -330.088579875 -330.092661028 -330.092661028 Force two-norm initial, final = 0.976451 5.37458e-06 Force max component initial, final = 0.93301 3.79581e-06 Final line search alpha, max atom move = 1 3.79581e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38627 | 0.38627 | 0.38627 | 0.0 | 80.21 Neigh | 0.028804 | 0.028804 | 0.028804 | 0.0 | 5.98 Comm | 0.024415 | 0.024415 | 0.024415 | 0.0 | 5.07 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.11 Other | | 0.04143 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 396256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396256 -330.14958 -330.14958 -282.06689 76.036273 -105.15036 -817.0866 -330.14958 0 396300 -330.15439 -330.15439 3.6054966 -6.271193 13.342062 3.7456213 -330.15439 0 396400 -330.15453 -330.15453 5.4787728 5.6259487 6.6371722 4.1731976 -330.15453 0 396500 -330.15455 -330.15455 0.046506951 -1.95715 -2.4785875 4.5752584 -330.15455 0 396600 -330.15455 -330.15455 -0.015983158 -0.075631088 0.12945596 -0.10177435 -330.15455 0 396700 -330.15455 -330.15455 -0.018908377 -0.02578609 -0.0065298799 -0.024409163 -330.15455 0 396800 -330.15455 -330.15455 0.00085223614 -0.0054502521 -0.0064327847 0.014439745 -330.15455 0 396900 -330.15455 -330.15455 6.3761079e-05 0.00066567903 0.00061662387 -0.0010910197 -330.15455 0 397000 -330.15455 -330.15455 9.6625115e-05 0.00010209008 9.1070769e-05 9.6714497e-05 -330.15455 0 397100 -330.15455 -330.15455 2.8020542e-09 2.9793857e-09 -3.6445661e-10 5.7912336e-09 -330.15455 0 397175 -330.15455 -330.15455 -6.5976418e-09 2.927777e-09 -8.896954e-09 -1.3823748e-08 -330.15455 0 Loop time of 0.77717 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.149579169 -330.154546004 -330.154546004 Force two-norm initial, final = 1.06158 2.74155e-11 Force max component initial, final = 1.01314 1.71438e-11 Final line search alpha, max atom move = 1 1.71438e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64133 | 0.64133 | 0.64133 | 0.0 | 82.52 Neigh | 0.03759 | 0.03759 | 0.03759 | 0.0 | 4.84 Comm | 0.023972 | 0.023972 | 0.023972 | 0.0 | 3.08 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.12 Other | | 0.07313 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 397175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397175 -330.21234 -330.21234 -282.29576 86.995398 -104.68992 -829.19275 -330.21234 0 397200 -330.21739 -330.21739 -0.42269341 6.6248363 -5.5416334 -2.3512831 -330.21739 0 397300 -330.21771 -330.21771 -2.1590887 -7.1950662 0.75720128 -0.03940121 -330.21771 0 397400 -330.21772 -330.21772 0.052114364 0.051408817 0.13280246 -0.027868189 -330.21772 0 397500 -330.21772 -330.21772 0.66023174 0.66710385 0.87642169 0.43716967 -330.21772 0 397600 -330.21772 -330.21772 0.0037278586 0.0045220655 0.0035786932 0.0030828169 -330.21772 0 397700 -330.21772 -330.21772 -5.2458841e-06 -0.00031306216 0.00024714241 5.0182101e-05 -330.21772 0 397800 -330.21772 -330.21772 -8.4448919e-08 -1.5985062e-07 -4.738661e-07 3.8036996e-07 -330.21772 0 397818 -330.21772 -330.21772 -1.3212597e-09 -4.7251889e-08 7.2492839e-08 -2.920473e-08 -330.21772 0 Loop time of 0.567098 on 1 procs for 643 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 = -330.212337005 -330.217720122 -330.217720122 Force two-norm initial, final = 1.07917 6.08957e-10 Force max component initial, final = 1.02791 1.81464e-10 Final line search alpha, max atom move = 1 1.81464e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46863 | 0.46863 | 0.46863 | 0.0 | 82.64 Neigh | 0.030891 | 0.030891 | 0.030891 | 0.0 | 5.45 Comm | 0.016946 | 0.016946 | 0.016946 | 0.0 | 2.99 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.11 Other | | 0.04989 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 397818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397818 -330.27117 -330.27117 -264.23089 84.376218 -98.735417 -778.33347 -330.27117 0 397900 -330.27618 -330.27618 -26.160233 -45.328831 -42.001881 8.8500119 -330.27618 0 398000 -330.27626 -330.27626 1.2706846 1.6390775 0.34911821 1.8238582 -330.27626 0 398100 -330.27626 -330.27626 0.36994117 -0.1314673 0.47648267 0.76480814 -330.27626 0 398200 -330.27626 -330.27626 -0.065376338 1.4203437 -0.58925435 -1.0272183 -330.27626 0 398300 -330.27626 -330.27626 0.0014377666 0.008940222 -0.00390351 -0.00072341221 -330.27626 0 398400 -330.27626 -330.27626 2.8736932e-06 2.6096337e-05 -1.2517374e-05 -4.9578825e-06 -330.27626 0 398500 -330.27626 -330.27626 3.6503579e-06 3.1700487e-06 4.711581e-06 3.0694441e-06 -330.27626 0 398596 -330.27626 -330.27626 -1.9463213e-08 -1.9728272e-08 -1.9504255e-08 -1.9157113e-08 -330.27626 0 Loop time of 0.782611 on 1 procs for 778 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 = -330.271168243 -330.276262339 -330.276262339 Force two-norm initial, final = 1.01486 4.47344e-11 Force max component initial, final = 0.964633 2.44381e-11 Final line search alpha, max atom move = 1 2.44381e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65558 | 0.65558 | 0.65558 | 0.0 | 83.77 Neigh | 0.032007 | 0.032007 | 0.032007 | 0.0 | 4.09 Comm | 0.029331 | 0.029331 | 0.029331 | 0.0 | 3.75 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.11 Other | | 0.06467 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 398596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398596 -330.31896 -330.31896 -221.5392 71.07052 -84.680458 -651.00765 -330.31896 0 398600 -330.32005 -330.32005 -584.60525 -1107.9815 -484.87893 -160.9553 -330.32005 0 398700 -330.32288 -330.32288 -2.1160224 -4.4810898 -4.5635778 2.6966005 -330.32288 0 398800 -330.32288 -330.32288 0.82648718 -0.032816359 1.3892249 1.123053 -330.32288 0 398900 -330.32288 -330.32288 0.50081343 0.583004 0.052364122 0.86707218 -330.32288 0 399000 -330.32288 -330.32288 0.17944642 -0.048735763 0.3451962 0.24187882 -330.32288 0 399100 -330.32288 -330.32288 0.0025450667 -0.00054078584 0.0054810751 0.0026949107 -330.32288 0 399164 -330.32288 -330.32288 -0.00011426152 -0.00014883453 -0.00012032027 -7.3629761e-05 -330.32288 0 Loop time of 0.675306 on 1 procs for 568 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 = -330.318958208 -330.322883327 -330.322883327 Force two-norm initial, final = 0.850625 3.19807e-07 Force max component initial, final = 0.806653 1.84334e-07 Final line search alpha, max atom move = 1 1.84334e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56022 | 0.56022 | 0.56022 | 0.0 | 82.96 Neigh | 0.033594 | 0.033594 | 0.033594 | 0.0 | 4.97 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 3.75 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.09 Other | | 0.05544 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 399164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399164 -330.348 -330.348 -141.6796 54.947025 -60.15441 -419.83141 -330.348 0 399200 -330.34977 -330.34977 -23.917803 -43.554734 -23.18604 -5.0126343 -330.34977 0 399300 -330.34991 -330.34991 -7.2194504 -18.47301 -2.4672733 -0.71806787 -330.34991 0 399400 -330.34992 -330.34992 0.14277668 0.15898574 0.10366864 0.16567567 -330.34992 0 399500 -330.34992 -330.34992 0.19884322 0.2425421 0.25119313 0.10279443 -330.34992 0 399600 -330.34992 -330.34992 -0.14664119 -0.1770601 -0.15257437 -0.11028909 -330.34992 0 399700 -330.34992 -330.34992 6.2877382e-05 -4.1758489e-05 0.00014882143 8.1569202e-05 -330.34992 0 399800 -330.34992 -330.34992 2.7154568e-07 4.2724114e-06 -4.2749786e-06 8.1720423e-07 -330.34992 0 399847 -330.34992 -330.34992 -1.1586148e-07 -1.9619207e-07 3.7956096e-07 -5.3095333e-07 -330.34992 0 Loop time of 1.03363 on 1 procs for 683 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 = -330.347997025 -330.349920681 -330.349920681 Force two-norm initial, final = 0.552354 2.29354e-09 Force max component initial, final = 0.520107 6.5787e-10 Final line search alpha, max atom move = 1 6.5787e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86868 | 0.86868 | 0.86868 | 0.0 | 84.04 Neigh | 0.089373 | 0.089373 | 0.089373 | 0.0 | 8.65 Comm | 0.019501 | 0.019501 | 0.019501 | 0.0 | 1.89 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.05522 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 120 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 : 399847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399847 -330.35197 -330.35197 0.26292502 57.684648 -22.845697 -34.050176 -330.35197 0 399900 -330.35221 -330.35221 -2.56229 -0.70095974 -4.5851279 -2.4007822 -330.35221 0 400000 -330.35222 -330.35222 -0.081154036 2.3031017 -0.11228057 -2.4342832 -330.35222 0 400100 -330.35222 -330.35222 0.057383224 -0.33710596 0.68288835 -0.17363272 -330.35222 0 400200 -330.35222 -330.35222 0.06400315 0.93130629 -0.39627833 -0.34301851 -330.35222 0 400300 -330.35222 -330.35222 -0.15652738 0.040782001 -0.15691289 -0.35345126 -330.35222 0 400400 -330.35222 -330.35222 -0.0016339649 -0.0016998646 -0.0015125118 -0.0016895182 -330.35222 0 400500 -330.35222 -330.35222 -1.0067562e-05 -1.7357728e-05 -4.433781e-06 -8.4111783e-06 -330.35222 0 400600 -330.35222 -330.35222 -3.8285204e-07 -6.438916e-07 -8.6823839e-08 -4.1784068e-07 -330.35222 0 400627 -330.35222 -330.35222 -7.2984749e-08 -1.804672e-08 9.2428646e-08 -2.9333617e-07 -330.35222 0 Loop time of 0.711217 on 1 procs for 780 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 = -330.351974765 -330.352221643 -330.352221643 Force two-norm initial, final = 0.103485 3.84862e-10 Force max component initial, final = 0.0714528 3.63362e-10 Final line search alpha, max atom move = 1 3.63362e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57111 | 0.57111 | 0.57111 | 0.0 | 80.30 Neigh | 0.053792 | 0.053792 | 0.053792 | 0.0 | 7.56 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 2.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.11 Other | | 0.06547 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 45 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 : 400627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400627 -330.32697 -330.32697 205.98651 85.24361 22.037468 510.67847 -330.32697 0 400700 -330.32908 -330.32908 -4.6445171 -4.1394156 -2.066781 -7.7273546 -330.32908 0 400800 -330.32911 -330.32911 3.8380829 3.9162846 -5.0092444 12.607208 -330.32911 0 400900 -330.32911 -330.32911 0.13759075 0.26807777 0.33077977 -0.18608529 -330.32911 0 401000 -330.32911 -330.32911 0.0088443498 -0.018407923 0.001454668 0.043486305 -330.32911 0 401100 -330.32911 -330.32911 -0.0026888212 -0.0022636906 -0.0033070329 -0.0024957399 -330.32911 0 401200 -330.32911 -330.32911 -0.00014778232 -0.00015050943 -0.00018959719 -0.00010324035 -330.32911 0 401300 -330.32911 -330.32911 -2.3787148e-06 -1.5123278e-06 -3.0579791e-06 -2.5658375e-06 -330.32911 0 401368 -330.32911 -330.32911 -9.1585204e-09 -4.3073655e-08 4.1810492e-09 1.1417045e-08 -330.32911 0 Loop time of 0.991182 on 1 procs for 741 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 = -330.326974262 -330.329114504 -330.329114504 Force two-norm initial, final = 0.668011 1.0285e-10 Force max component initial, final = 0.632565 5.33667e-11 Final line search alpha, max atom move = 1 5.33667e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85082 | 0.85082 | 0.85082 | 0.0 | 85.84 Neigh | 0.042868 | 0.042868 | 0.042868 | 0.0 | 4.32 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 2.08 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.08 Other | | 0.07604 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 401368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401368 -330.27874 -330.27874 310.72138 46.158987 46.481587 839.52357 -330.27874 0 401400 -330.28366 -330.28366 -1.6612866 -1.4762529 -5.775193 2.2675862 -330.28366 0 401500 -330.28385 -330.28385 0.97312892 2.447465 2.3763685 -1.9044468 -330.28385 0 401600 -330.28385 -330.28385 0.36907091 -0.37589984 1.3234155 0.15969705 -330.28385 0 401700 -330.28386 -330.28386 0.40196348 -0.10737564 0.037299488 1.2759666 -330.28386 0 401800 -330.28386 -330.28386 -0.011669808 -0.12791398 -0.092951763 0.18585632 -330.28386 0 401900 -330.28386 -330.28386 -0.0034294872 0.0011671884 -0.0057009591 -0.005754691 -330.28386 0 402000 -330.28386 -330.28386 -0.00014104173 -8.7389719e-05 -0.00022803451 -0.00010770095 -330.28386 0 402067 -330.28386 -330.28386 4.1506057e-06 5.5719666e-06 3.8900308e-06 2.9898195e-06 -330.28386 0 Loop time of 0.905669 on 1 procs for 699 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 = -330.278735788 -330.283855496 -330.283855496 Force two-norm initial, final = 1.08507 9.2894e-09 Force max component initial, final = 1.04006 6.90577e-09 Final line search alpha, max atom move = 1 6.90577e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73422 | 0.73422 | 0.73422 | 0.0 | 81.07 Neigh | 0.086385 | 0.086385 | 0.086385 | 0.0 | 9.54 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 2.34 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.09 Other | | 0.06292 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 402067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402067 -330.21624 -330.21624 346.74236 -14.205464 58.533071 995.89948 -330.21624 0 402100 -330.22286 -330.22286 31.255645 33.725857 23.932873 36.108205 -330.22286 0 402200 -330.2231 -330.2231 8.8612832 0.63192558 14.97077 10.981154 -330.2231 0 402300 -330.2231 -330.2231 1.9806813 1.8150785 2.0027418 2.1242235 -330.2231 0 402400 -330.2231 -330.2231 0.074663288 -0.1743677 0.38194409 0.01641348 -330.2231 0 402500 -330.2231 -330.2231 0.0012968993 -0.0046714828 0.0039955467 0.0045666341 -330.2231 0 402600 -330.2231 -330.2231 0.0001504884 0.00091337068 0.0002389636 -0.00070086907 -330.2231 0 402700 -330.2231 -330.2231 1.6030015e-05 1.2849644e-05 1.7346713e-05 1.7893689e-05 -330.2231 0 402730 -330.2231 -330.2231 8.2046887e-06 9.8866945e-06 7.4420547e-06 7.2853169e-06 -330.2231 0 Loop time of 1.06337 on 1 procs for 663 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.21624102 -330.223099274 -330.223099274 Force two-norm initial, final = 1.28575 1.78497e-08 Force max component initial, final = 1.23407 1.22571e-08 Final line search alpha, max atom move = 1 1.22571e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88177 | 0.88177 | 0.88177 | 0.0 | 82.92 Neigh | 0.050026 | 0.050026 | 0.050026 | 0.0 | 4.70 Comm | 0.027694 | 0.027694 | 0.027694 | 0.0 | 2.60 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.07 Other | | 0.103 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402730 -330.14657 -330.14657 353.21293 -60.57821 65.944156 1054.2728 -330.14657 0 402800 -330.15389 -330.15389 -5.3703042 15.134927 -13.743808 -17.502032 -330.15389 0 402900 -330.15398 -330.15398 0.45603685 0.93841244 0.29366862 0.13602949 -330.15398 0 403000 -330.15398 -330.15398 -0.064744235 0.54875108 -0.046625855 -0.69635792 -330.15398 0 403100 -330.15398 -330.15398 0.13113442 0.13460225 0.34813942 -0.089338404 -330.15398 0 403200 -330.15398 -330.15398 -0.0039836164 0.026987655 -0.056902228 0.017963724 -330.15398 0 403294 -330.15398 -330.15398 -6.7777491e-05 -0.000473722 0.00052625563 -0.0002558661 -330.15398 0 Loop time of 1.01301 on 1 procs for 564 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 = -330.146567366 -330.153977987 -330.153977987 Force two-norm initial, final = 1.36286 3.08957e-06 Force max component initial, final = 1.30671 7.66162e-07 Final line search alpha, max atom move = 1 7.66162e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83309 | 0.83309 | 0.83309 | 0.0 | 82.24 Neigh | 0.074179 | 0.074179 | 0.074179 | 0.0 | 7.32 Comm | 0.031632 | 0.031632 | 0.031632 | 0.0 | 3.12 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.07341 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 104 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 : 403294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403294 -330.07562 -330.07562 346.50528 -81.712299 71.94274 1049.2854 -330.07562 0 403300 -330.08055 -330.08055 78.75729 157.62046 -55.698693 134.3501 -330.08055 0 403400 -330.0827 -330.0827 7.0265961 16.945693 6.7416162 -2.6075205 -330.0827 0 403500 -330.08273 -330.08273 -0.13509519 -1.8453429 -1.4925882 2.9326455 -330.08273 0 403600 -330.08273 -330.08273 -0.018569427 -0.044653308 0.063900557 -0.074955528 -330.08273 0 403700 -330.08273 -330.08273 0.053238994 0.025506135 0.072196326 0.062014521 -330.08273 0 403800 -330.08273 -330.08273 0.0024052832 0.0074087493 -0.00079129152 0.00059839185 -330.08273 0 403900 -330.08273 -330.08273 3.7122789e-06 2.0510251e-05 4.7894964e-06 -1.4162911e-05 -330.08273 0 403964 -330.08273 -330.08273 -5.5392619e-08 5.024196e-07 1.7269137e-06 -2.3955112e-06 -330.08273 0 Loop time of 0.6318 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.075622265 -330.082727267 -330.082727267 Force two-norm initial, final = 1.35766 9.93851e-09 Force max component initial, final = 1.30085 2.96921e-09 Final line search alpha, max atom move = 1 2.96921e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50293 | 0.50293 | 0.50293 | 0.0 | 79.60 Neigh | 0.048378 | 0.048378 | 0.048378 | 0.0 | 7.66 Comm | 0.020523 | 0.020523 | 0.020523 | 0.0 | 3.25 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.11 Other | | 0.05912 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 109 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 : 403964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403964 -330.00813 -330.00813 332.2822 -78.083202 76.980247 997.94956 -330.00813 0 404000 -330.01416 -330.01416 -3.9523545 -6.6402757 -7.5298642 2.3130763 -330.01416 0 404100 -330.01437 -330.01437 0.56461558 0.10183378 0.25032279 1.3416902 -330.01437 0 404200 -330.01437 -330.01437 -0.30053083 -0.28189838 -0.62255005 0.0028559365 -330.01437 0 404300 -330.01437 -330.01437 -0.79568511 0.043721806 -1.4842109 -0.9465662 -330.01437 0 404400 -330.01437 -330.01437 0.18857862 0.21672865 0.055388544 0.29361868 -330.01437 0 404500 -330.01437 -330.01437 0.033658023 0.038113771 -0.016148314 0.079008614 -330.01437 0 404600 -330.01437 -330.01437 0.056975903 0.049589841 0.031711024 0.089626845 -330.01437 0 404700 -330.01437 -330.01437 -0.00014751622 0.0028186747 -0.0032172131 -4.4010273e-05 -330.01437 0 404800 -330.01437 -330.01437 -2.3687333e-07 1.6548341e-05 -2.3552595e-05 6.2936342e-06 -330.01437 0 404900 -330.01437 -330.01437 7.4584441e-09 2.0367662e-09 1.8942098e-09 1.8444356e-08 -330.01437 0 405000 -330.01437 -330.01437 4.7151757e-09 6.9540174e-09 5.9055349e-09 1.2859748e-09 -330.01437 0 405020 -330.01437 -330.01437 -1.1022579e-08 -9.1720852e-09 -1.6788604e-08 -7.1070489e-09 -330.01437 0 Loop time of 1.56951 on 1 procs for 1056 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 = -330.008129275 -330.014374953 -330.014374953 Force two-norm initial, final = 1.29089 2.56589e-11 Force max component initial, final = 1.23752 2.08236e-11 Final line search alpha, max atom move = 1 2.08236e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 80.75 Neigh | 0.040848 | 0.040848 | 0.040848 | 0.0 | 2.60 Comm | 0.050292 | 0.050292 | 0.050292 | 0.0 | 3.20 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.06 Other | | 0.2099 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 405020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405020 -329.94759 -329.94759 308.51585 -61.722757 78.773332 908.49698 -329.94759 0 405100 -329.95261 -329.95261 21.039634 8.3966245 31.61221 23.110068 -329.95261 0 405200 -329.95264 -329.95264 0.73934545 0.5480889 0.62582692 1.0441205 -329.95264 0 405300 -329.95264 -329.95264 0.1552112 0.06871404 0.64379329 -0.24687373 -329.95264 0 405400 -329.95264 -329.95264 0.010023717 0.012666251 0.059543584 -0.042138683 -329.95264 0 405500 -329.95264 -329.95264 -0.090816735 -0.038035301 -0.1341515 -0.10026341 -329.95264 0 405550 -329.95264 -329.95264 -0.00098631778 -0.004648545 0.0026926519 -0.0010030603 -329.95264 0 Loop time of 0.60848 on 1 procs for 530 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 = -329.947586906 -329.952644454 -329.952644454 Force two-norm initial, final = 1.1742 1.31578e-05 Force max component initial, final = 1.12688 5.76829e-06 Final line search alpha, max atom move = 1 5.76829e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50548 | 0.50548 | 0.50548 | 0.0 | 83.07 Neigh | 0.030332 | 0.030332 | 0.030332 | 0.0 | 4.98 Comm | 0.03062 | 0.03062 | 0.03062 | 0.0 | 5.03 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.08 Other | | 0.04143 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405550 -329.89604 -329.89604 269.37163 -51.326202 73.242352 786.19873 -329.89604 0 405600 -329.8997 -329.8997 -28.321676 -44.911236 -22.030139 -18.023653 -329.8997 0 405700 -329.89976 -329.89976 -1.1295511 -1.9013366 -0.58349721 -0.90381954 -329.89976 0 405800 -329.89976 -329.89976 -0.69263638 -0.937283 -1.1538625 0.01323635 -329.89976 0 405900 -329.89976 -329.89976 -0.019014577 0.18261202 -0.25259743 0.012941676 -329.89976 0 406000 -329.89976 -329.89976 0.00313189 0.003891737 -0.0012314866 0.0067354195 -329.89976 0 406100 -329.89976 -329.89976 -0.00012029091 0.00048867897 -0.0019281795 0.0010786278 -329.89976 0 406200 -329.89976 -329.89976 -2.2377414e-05 -1.7767511e-05 -2.4917969e-05 -2.4446761e-05 -329.89976 0 406300 -329.89976 -329.89976 -9.8005237e-10 -6.2657629e-08 8.0132608e-08 -2.0415137e-08 -329.89976 0 406391 -329.89976 -329.89976 4.7437429e-09 3.9378173e-09 2.921568e-09 7.3718434e-09 -329.89976 0 Loop time of 0.839635 on 1 procs for 841 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 = -329.896035992 -329.899756303 -329.899756303 Force two-norm initial, final = 1.01568 1.8475e-11 Force max component initial, final = 0.975424 9.14519e-12 Final line search alpha, max atom move = 1 9.14519e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69937 | 0.69937 | 0.69937 | 0.0 | 83.30 Neigh | 0.035007 | 0.035007 | 0.035007 | 0.0 | 4.17 Comm | 0.031737 | 0.031737 | 0.031737 | 0.0 | 3.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.09 Other | | 0.0726 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 406391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406391 -329.85415 -329.85415 218.30817 -46.869064 60.747913 641.04565 -329.85415 0 406400 -329.85589 -329.85589 -189.42623 -378.1224 -31.328046 -158.82824 -329.85589 0 406500 -329.85658 -329.85658 -19.47355 -26.468952 -26.398344 -5.5533534 -329.85658 0 406600 -329.85659 -329.85659 -0.48956626 -1.0220091 -0.16351937 -0.28317029 -329.85659 0 406700 -329.85659 -329.85659 -0.35673705 -0.61262018 -0.53735718 0.079766206 -329.85659 0 406800 -329.85659 -329.85659 0.27900308 0.36725263 0.12307885 0.34667777 -329.85659 0 406900 -329.85659 -329.85659 -0.0003209054 0.011311267 -0.0035480985 -0.0087258847 -329.85659 0 407000 -329.85659 -329.85659 0.0023397673 0.0032649007 0.0025334943 0.0012209069 -329.85659 0 407100 -329.85659 -329.85659 8.706134e-07 -3.5206673e-05 -9.0926989e-06 4.6911212e-05 -329.85659 0 407103 -329.85659 -329.85659 8.3176742e-08 -3.4375087e-07 7.3143117e-07 -1.3815007e-07 -329.85659 0 Loop time of 0.612924 on 1 procs for 712 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 = -329.854145231 -329.85658753 -329.85658753 Force two-norm initial, final = 0.828078 7.85091e-09 Force max component initial, final = 0.795511 2.16239e-09 Final line search alpha, max atom move = 1 2.16239e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50895 | 0.50895 | 0.50895 | 0.0 | 83.04 Neigh | 0.026317 | 0.026317 | 0.026317 | 0.0 | 4.29 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 2.74 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.11 Other | | 0.06005 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407103 -329.82211 -329.82211 167.04525 -30.666014 45.573559 486.22819 -329.82211 0 407200 -329.82349 -329.82349 -0.4137712 -2.0976012 0.34722704 0.50906052 -329.82349 0 407300 -329.8235 -329.8235 2.0537067 2.989294 0.54895855 2.6228676 -329.8235 0 407400 -329.8235 -329.8235 1.5559203 0.69431748 1.2321038 2.7413395 -329.8235 0 407500 -329.8235 -329.8235 -0.13487698 -0.074002769 -0.15688531 -0.17374286 -329.8235 0 407600 -329.8235 -329.8235 -0.061524712 -0.036357751 4.379339e-05 -0.14826018 -329.8235 0 407700 -329.8235 -329.8235 -0.075486695 -0.098556306 -0.15691275 0.02900897 -329.8235 0 407754 -329.8235 -329.8235 -0.015443234 -0.031112306 -0.011876423 -0.0033409716 -329.8235 0 Loop time of 0.857354 on 1 procs for 651 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 = -329.822107043 -329.823502314 -329.823502314 Force two-norm initial, final = 0.627239 5.85186e-05 Force max component initial, final = 0.6035 3.86241e-05 Final line search alpha, max atom move = 1 3.86241e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62167 | 0.62167 | 0.62167 | 0.0 | 72.51 Neigh | 0.10281 | 0.10281 | 0.10281 | 0.0 | 11.99 Comm | 0.059995 | 0.059995 | 0.059995 | 0.0 | 7.00 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0099893 | 0.0099893 | 0.0099893 | 0.0 | 1.17 Other | | 0.06275 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 407754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407754 -329.80045 -329.80045 118.36913 -2.6526495 30.388933 327.3711 -329.80045 0 407800 -329.80106 -329.80106 -4.1698944 11.810817 -7.8572247 -16.463275 -329.80106 0 407900 -329.80109 -329.80109 -0.78968758 -0.3071 -1.0117481 -1.0502146 -329.80109 0 408000 -329.80109 -329.80109 -0.43217945 0.043040208 -0.24840389 -1.0911747 -329.80109 0 408100 -329.80109 -329.80109 -0.38301375 -0.54947768 -0.57270373 -0.026859855 -329.80109 0 408200 -329.80109 -329.80109 0.039936605 0.012261102 0.12518443 -0.01763572 -329.80109 0 408300 -329.80109 -329.80109 -0.00010930684 0.0018539228 -0.0031814535 0.00099961014 -329.80109 0 408400 -329.80109 -329.80109 -0.0001216338 -0.00023212555 -0.00025740324 0.0001246274 -329.80109 0 408500 -329.80109 -329.80109 2.277238e-06 -2.8179206e-05 6.5930384e-05 -3.0919464e-05 -329.80109 0 408600 -329.80109 -329.80109 8.3051622e-09 2.5302493e-08 1.4403454e-08 -1.479046e-08 -329.80109 0 408612 -329.80109 -329.80109 -2.911494e-09 -3.3118908e-09 -7.0809342e-09 1.6583431e-09 -329.80109 0 Loop time of 0.974226 on 1 procs for 858 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 = -329.800454279 -329.801087594 -329.801087594 Force two-norm initial, final = 0.421306 1.15667e-11 Force max component initial, final = 0.406387 8.79099e-12 Final line search alpha, max atom move = 1 8.79099e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8284 | 0.8284 | 0.8284 | 0.0 | 85.03 Neigh | 0.023086 | 0.023086 | 0.023086 | 0.0 | 2.37 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 2.54 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.10 Other | | 0.09687 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 408612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408612 -329.78994 -329.78994 62.852952 11.629779 15.382167 161.54691 -329.78994 0 408700 -329.7901 -329.7901 -2.0909797 -4.0924248 -2.7501645 0.56965038 -329.7901 0 408800 -329.7901 -329.7901 -1.0357099 -1.6448707 0.37582949 -1.8380886 -329.7901 0 408900 -329.79011 -329.79011 -0.98837728 -0.52466976 -1.3099778 -1.1304843 -329.79011 0 409000 -329.79011 -329.79011 0.01734306 0.018134223 -0.094633131 0.12852809 -329.79011 0 409100 -329.79011 -329.79011 0.0062398911 0.007962924 0.0054881965 0.0052685526 -329.79011 0 409189 -329.79011 -329.79011 -0.00017052189 -0.0016345958 0.00052789234 0.00059513778 -329.79011 0 Loop time of 0.59893 on 1 procs for 577 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789944809 -329.790105573 -329.790105573 Force two-norm initial, final = 0.208514 3.30186e-06 Force max component initial, final = 0.20056 2.02945e-06 Final line search alpha, max atom move = 1 2.02945e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51167 | 0.51167 | 0.51167 | 0.0 | 85.43 Neigh | 0.032606 | 0.032606 | 0.032606 | 0.0 | 5.44 Comm | 0.013347 | 0.013347 | 0.013347 | 0.0 | 2.23 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.08 Other | | 0.04071 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409189 -329.79097 -329.79097 -3.6412471 -0.62002018 0.068584855 -10.372306 -329.79097 0 409200 -329.79098 -329.79098 -8.6238645 -9.0742263 -4.3599453 -12.437422 -329.79098 0 409300 -329.79098 -329.79098 0.16386758 1.1067414 -0.7959834 0.18084471 -329.79098 0 409400 -329.79098 -329.79098 0.25369735 1.0020829 0.23280161 -0.4737925 -329.79098 0 409500 -329.79098 -329.79098 -0.038689255 -0.24758199 -0.31526507 0.44677929 -329.79098 0 409600 -329.79098 -329.79098 0.024890182 0.025216213 0.021877785 0.027576547 -329.79098 0 409700 -329.79098 -329.79098 -0.0032248171 -0.0031135845 -0.0025319101 -0.0040289567 -329.79098 0 409800 -329.79098 -329.79098 -1.8546166e-05 -7.5766359e-05 -1.5654989e-06 2.1693359e-05 -329.79098 0 409900 -329.79098 -329.79098 -4.7215247e-07 -4.6316887e-07 -5.1509389e-07 -4.3819466e-07 -329.79098 0 409995 -329.79098 -329.79098 -7.0416993e-09 1.1305626e-08 -2.9711123e-08 -2.719601e-09 -329.79098 0 Loop time of 0.682862 on 1 procs for 806 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 = -329.790965187 -329.790981387 -329.790981387 Force two-norm initial, final = 0.0212546 3.99225e-11 Force max component initial, final = 0.0128779 3.68882e-11 Final line search alpha, max atom move = 1 3.68882e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58744 | 0.58744 | 0.58744 | 0.0 | 86.03 Neigh | 0.0027573 | 0.0027573 | 0.0027573 | 0.0 | 0.40 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 2.65 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.12 Other | | 0.07362 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 409995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409995 -329.80335 -329.80335 -66.689094 -9.038797 -14.881631 -176.14685 -329.80335 0 410000 -329.80352 -329.80352 -21.552329 -77.573635 -49.491604 62.408253 -329.80352 0 410100 -329.80357 -329.80357 -0.26168971 0.16815748 -0.84145664 -0.11176998 -329.80357 0 410200 -329.80357 -329.80357 -0.29470614 -0.038270387 -0.82482257 -0.021025449 -329.80357 0 410300 -329.80357 -329.80357 -0.089009197 -0.18580879 -0.12689344 0.045674648 -329.80357 0 410400 -329.80357 -329.80357 -0.030471401 0.080292464 -0.050313609 -0.12139306 -329.80357 0 410500 -329.80357 -329.80357 -0.052296759 -0.066070473 -0.044927869 -0.045891934 -329.80357 0 410600 -329.80357 -329.80357 -0.0028838086 -0.00207581 -0.0030078386 -0.003567777 -329.80357 0 410700 -329.80357 -329.80357 -0.00013678378 -0.00016140584 -0.00013640526 -0.00011254025 -329.80357 0 410723 -329.80357 -329.80357 0.00010583855 -0.0004126097 0.000577744 0.00015238135 -329.80357 0 Loop time of 0.647478 on 1 procs for 728 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 = -329.803346942 -329.803567024 -329.803567024 Force two-norm initial, final = 0.228276 1.74227e-06 Force max component initial, final = 0.218697 7.17257e-07 Final line search alpha, max atom move = 1 7.17257e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54944 | 0.54944 | 0.54944 | 0.0 | 84.86 Neigh | 0.010888 | 0.010888 | 0.010888 | 0.0 | 1.68 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 2.49 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.10 Other | | 0.0702 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 410723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410723 -329.82648 -329.82648 -116.42489 8.007191 -29.145746 -328.13613 -329.82648 0 410800 -329.82719 -329.82719 3.2652747 5.5211518 2.1951575 2.0795147 -329.82719 0 410900 -329.8272 -329.8272 -0.074105487 0.55048409 -0.10115442 -0.67164613 -329.8272 0 411000 -329.8272 -329.8272 0.012206675 0.14415607 -0.44694839 0.33941234 -329.8272 0 411100 -329.8272 -329.8272 -0.050797593 -0.048195279 -0.12981634 0.02561884 -329.8272 0 411200 -329.8272 -329.8272 0.02154185 -0.045413146 0.088674595 0.021364101 -329.8272 0 411300 -329.8272 -329.8272 0.000958401 0.015568959 0.0012058372 -0.013899593 -329.8272 0 411339 -329.8272 -329.8272 0.037378437 0.0066045121 0.05175781 0.053772988 -329.8272 0 Loop time of 0.491469 on 1 procs for 616 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 = -329.826476903 -329.827196189 -329.827196189 Force two-norm initial, final = 0.423639 9.61208e-05 Force max component initial, final = 0.407377 6.67603e-05 Final line search alpha, max atom move = 1 6.67603e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40555 | 0.40555 | 0.40555 | 0.0 | 82.52 Neigh | 0.023933 | 0.023933 | 0.023933 | 0.0 | 4.87 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 3.15 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.13 Other | | 0.04577 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 411339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411339 -329.85961 -329.85961 -161.64206 30.219555 -43.28463 -471.86109 -329.85961 0 411400 -329.86106 -329.86106 -17.101163 -12.095912 -9.5142671 -29.693308 -329.86106 0 411500 -329.86109 -329.86109 -0.82045978 -0.90679155 -1.2453005 -0.30928729 -329.86109 0 411600 -329.86109 -329.86109 0.66745929 0.53882212 1.2089151 0.2546407 -329.86109 0 411700 -329.86109 -329.86109 -0.42675394 -0.48920972 -0.4975671 -0.29348501 -329.86109 0 411800 -329.86109 -329.86109 0.0042958094 0.0045076199 0.0040722105 0.0043075978 -329.86109 0 411900 -329.86109 -329.86109 0.00021824129 0.00025430126 0.00022459193 0.00017583067 -329.86109 0 411995 -329.86109 -329.86109 -6.3965503e-06 -7.0425039e-06 -5.5879259e-06 -6.5592213e-06 -329.86109 0 Loop time of 0.513153 on 1 procs for 656 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 = -329.859605869 -329.861091003 -329.861091003 Force two-norm initial, final = 0.609687 1.3942e-08 Force max component initial, final = 0.585748 8.74045e-09 Final line search alpha, max atom move = 1 8.74045e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43341 | 0.43341 | 0.43341 | 0.0 | 84.46 Neigh | 0.019568 | 0.019568 | 0.019568 | 0.0 | 3.81 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 2.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.11 Other | | 0.04451 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 411995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411995 -329.90239 -329.90239 -211.20862 36.235465 -56.994804 -612.86651 -329.90239 0 412000 -329.9042 -329.9042 -80.889518 -460.57992 105.11227 112.79909 -329.9042 0 412100 -329.90491 -329.90491 -0.55191232 -3.6501563 1.0941523 0.90026704 -329.90491 0 412200 -329.90492 -329.90492 -0.12798963 -0.45427036 -0.94741433 1.0177158 -329.90492 0 412300 -329.90492 -329.90492 1.3157516 1.7802843 1.0982249 1.0687457 -329.90492 0 412400 -329.90492 -329.90492 0.059613961 -0.4874854 0.26395113 0.40237616 -329.90492 0 412500 -329.90492 -329.90492 -0.17097989 -0.12977002 -0.24236844 -0.14080121 -329.90492 0 412600 -329.90492 -329.90492 -0.0047019643 0.010216441 -0.023057286 -0.0012650471 -329.90492 0 412700 -329.90492 -329.90492 -0.0015301471 -0.0013275168 -0.0017395767 -0.0015233477 -329.90492 0 412800 -329.90492 -329.90492 -7.396932e-08 -4.5141933e-07 -3.6916122e-07 5.9867259e-07 -329.90492 0 412832 -329.90492 -329.90492 6.1824151e-07 6.6895225e-07 5.8275292e-07 6.0301936e-07 -329.90492 0 Loop time of 1.28748 on 1 procs for 837 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 = -329.902387506 -329.904918845 -329.904918845 Force two-norm initial, final = 0.791165 1.33536e-09 Force max component initial, final = 0.760676 8.30056e-10 Final line search alpha, max atom move = 1 8.30056e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 81.96 Neigh | 0.060096 | 0.060096 | 0.060096 | 0.0 | 4.67 Comm | 0.024063 | 0.024063 | 0.024063 | 0.0 | 1.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.016453 | 0.016453 | 0.016453 | 0.0 | 1.28 Other | | 0.1315 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 412832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412832 -329.95488 -329.95488 -259.66209 33.226688 -67.11769 -745.09526 -329.95488 0 412900 -329.95861 -329.95861 -16.974352 -11.759406 -21.454317 -17.709333 -329.95861 0 413000 -329.95868 -329.95868 -5.1880262 -4.1793998 -5.980982 -5.4036969 -329.95868 0 413100 -329.95868 -329.95868 -1.2879723 -1.5072005 -1.2611123 -1.0956042 -329.95868 0 413200 -329.95868 -329.95868 -2.4394825 0.76369188 -4.5382083 -3.5439311 -329.95868 0 413300 -329.95868 -329.95868 -0.21899105 -0.36965755 -0.02636365 -0.26095195 -329.95868 0 413400 -329.95868 -329.95868 0.17404299 0.18886295 0.17282938 0.16043664 -329.95868 0 413500 -329.95868 -329.95868 0.0026831809 0.02128327 -0.018600181 0.0053664541 -329.95868 0 413541 -329.95868 -329.95868 -0.0063896305 0.0085999359 -0.036434254 0.0086654266 -329.95868 0 Loop time of 0.763841 on 1 procs for 709 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 = -329.954877504 -329.958682137 -329.958682137 Force two-norm initial, final = 0.960441 4.81951e-05 Force max component initial, final = 0.924619 4.52024e-05 Final line search alpha, max atom move = 1 4.52024e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60528 | 0.60528 | 0.60528 | 0.0 | 79.24 Neigh | 0.070958 | 0.070958 | 0.070958 | 0.0 | 9.29 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 2.78 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.11 Other | | 0.06538 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 413541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413541 -330.01668 -330.01668 -293.66613 40.910777 -69.987017 -851.92214 -330.01668 0 413600 -330.02166 -330.02166 6.1614278 7.0254941 5.237565 6.2212242 -330.02166 0 413700 -330.02178 -330.02178 -5.3802912 -4.2993432 -5.7137474 -6.1277829 -330.02178 0 413800 -330.02178 -330.02178 -0.056613014 -0.29225404 0.16067155 -0.03825655 -330.02178 0 413900 -330.02178 -330.02178 -0.0091418866 0.0031858254 -0.027269033 -0.0033424518 -330.02178 0 414000 -330.02178 -330.02178 -0.0017437234 -0.0007987117 -0.0025408636 -0.0018915949 -330.02178 0 414100 -330.02178 -330.02178 -4.2689975e-06 9.1481761e-06 -3.205944e-05 1.0104271e-05 -330.02178 0 414200 -330.02178 -330.02178 -4.8111323e-07 -3.5934282e-07 7.68568e-07 -1.8525649e-06 -330.02178 0 414300 -330.02178 -330.02178 -4.3783899e-09 -7.1925351e-08 4.5861648e-08 1.2928534e-08 -330.02178 0 414317 -330.02178 -330.02178 -1.0436751e-08 3.3924644e-08 -3.0454157e-08 -3.4780741e-08 -330.02178 0 Loop time of 0.851281 on 1 procs for 776 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.016684785 -330.021783895 -330.021783895 Force two-norm initial, final = 1.09746 7.39715e-11 Force max component initial, final = 1.05694 4.3157e-11 Final line search alpha, max atom move = 1 4.3157e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69092 | 0.69092 | 0.69092 | 0.0 | 81.16 Neigh | 0.033651 | 0.033651 | 0.033651 | 0.0 | 3.95 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 2.77 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.11 Other | | 0.102 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414317 -330.08589 -330.08589 -307.94092 58.392599 -66.272769 -915.94258 -330.08589 0 414400 -330.09198 -330.09198 -10.227338 -1.5793081 -13.251877 -15.850829 -330.09198 0 414500 -330.09202 -330.09202 -2.993393 -2.3894807 0.28555764 -6.876256 -330.09202 0 414600 -330.09203 -330.09203 -0.71536369 -1.1561708 -1.4168837 0.42696343 -330.09203 0 414700 -330.09203 -330.09203 0.017396904 0.14445599 -0.022129339 -0.070135939 -330.09203 0 414800 -330.09203 -330.09203 0.0018233069 -0.0050706581 0.010177774 0.00036280443 -330.09203 0 414875 -330.09203 -330.09203 -0.00079555174 -0.0011583129 0.00046828031 -0.0016966226 -330.09203 0 Loop time of 0.771965 on 1 procs for 558 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.08589243 -330.092025808 -330.092025808 Force two-norm initial, final = 1.18078 6.58347e-06 Force max component initial, final = 1.13606 2.10476e-06 Final line search alpha, max atom move = 1 2.10476e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64126 | 0.64126 | 0.64126 | 0.0 | 83.07 Neigh | 0.043816 | 0.043816 | 0.043816 | 0.0 | 5.68 Comm | 0.020941 | 0.020941 | 0.020941 | 0.0 | 2.71 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.08 Other | | 0.06527 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414875 -330.15865 -330.15865 -306.89465 67.628901 -60.642271 -927.67058 -330.15865 0 414900 -330.16492 -330.16492 70.083672 -54.686849 227.49609 37.441775 -330.16492 0 415000 -330.16532 -330.16532 20.900068 28.200376 20.198375 14.301454 -330.16532 0 415100 -330.16532 -330.16532 2.2986871 2.7019617 1.6371433 2.5569561 -330.16532 0 415200 -330.16532 -330.16532 0.13069664 0.26860454 0.29891678 -0.17543141 -330.16532 0 415300 -330.16532 -330.16532 0.22702392 0.22397841 -0.21685986 0.67395321 -330.16532 0 415400 -330.16532 -330.16532 0.0036519689 0.0040814844 0.0032363734 0.0036380489 -330.16532 0 415429 -330.16532 -330.16532 -0.0001007789 0.00010536007 -0.00050913087 0.00010143411 -330.16532 0 Loop time of 0.617158 on 1 procs for 554 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 = -330.158648697 -330.165321669 -330.165321669 Force two-norm initial, final = 1.19774 8.41765e-07 Force max component initial, final = 1.1503 6.31164e-07 Final line search alpha, max atom move = 1 6.31164e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45626 | 0.45626 | 0.45626 | 0.0 | 73.93 Neigh | 0.062046 | 0.062046 | 0.062046 | 0.0 | 10.05 Comm | 0.013225 | 0.013225 | 0.013225 | 0.0 | 2.14 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.07 Other | | 0.08506 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 415429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415429 -330.22938 -330.22938 -293.8767 57.294659 -55.38207 -883.54268 -330.22938 0 415500 -330.23584 -330.23584 17.117761 -3.6497275 31.130559 23.872453 -330.23584 0 415600 -330.23591 -330.23591 -0.044256343 -2.2326807 0.64325487 1.4566568 -330.23591 0 415700 -330.23591 -330.23591 -0.12832931 -0.16860471 -0.24140781 0.025024606 -330.23591 0 415800 -330.23591 -330.23591 0.016934199 0.028132643 0.016893319 0.0057766351 -330.23591 0 415819 -330.23591 -330.23591 0.010329841 0.0088619682 0.009910349 0.012217207 -330.23591 0 Loop time of 0.295394 on 1 procs for 390 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 = -330.229382028 -330.235913691 -330.235913691 Force two-norm initial, final = 1.14208 2.47027e-05 Force max component initial, final = 1.09529 1.51488e-05 Final line search alpha, max atom move = 1 1.51488e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23572 | 0.23572 | 0.23572 | 0.0 | 79.80 Neigh | 0.024854 | 0.024854 | 0.024854 | 0.0 | 8.41 Comm | 0.0094326 | 0.0094326 | 0.0094326 | 0.0 | 3.19 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.12 Other | | 0.02497 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 415819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415819 -330.29121 -330.29121 -265.60947 27.562925 -49.792403 -774.59895 -330.29121 0 415900 -330.29667 -330.29667 -49.912972 2.5679294 -75.63653 -76.670315 -330.29667 0 416000 -330.29672 -330.29672 -0.41091931 -0.1349723 -0.4019261 -0.69585954 -330.29672 0 416100 -330.29673 -330.29673 0.14356077 -0.20555151 0.013003613 0.6232302 -330.29673 0 416200 -330.29673 -330.29673 -0.025130622 -0.076887297 -0.055238373 0.056733804 -330.29673 0 416300 -330.29673 -330.29673 -9.4186239e-05 7.4632857e-05 -1.8771687e-05 -0.00033841989 -330.29673 0 416400 -330.29673 -330.29673 -8.5992286e-08 -3.6239533e-07 -4.850224e-07 5.8944087e-07 -330.29673 0 416500 -330.29673 -330.29673 -5.0572824e-09 -1.0817387e-08 4.9105477e-09 -9.2650083e-09 -330.29673 0 416530 -330.29673 -330.29673 6.6961598e-10 -7.5427846e-09 2.2205849e-09 7.3310477e-09 -330.29673 0 Loop time of 0.527902 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291211781 -330.296725983 -330.296725983 Force two-norm initial, final = 1.00178 1.56589e-11 Force max component initial, final = 0.96 9.34367e-12 Final line search alpha, max atom move = 1 9.34367e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42781 | 0.42781 | 0.42781 | 0.0 | 81.04 Neigh | 0.035714 | 0.035714 | 0.035714 | 0.0 | 6.77 Comm | 0.016969 | 0.016969 | 0.016969 | 0.0 | 3.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.04666 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 416530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416530 -330.33661 -330.33661 -208.33619 -9.9577969 -39.908022 -575.14277 -330.33661 0 416600 -330.34001 -330.34001 -23.665368 -15.284208 -13.892163 -41.819732 -330.34001 0 416700 -330.34008 -330.34008 -2.2232279 -3.1502328 -0.50148872 -3.0179622 -330.34008 0 416800 -330.34008 -330.34008 0.56124271 0.28308638 0.013422559 1.3872192 -330.34008 0 416900 -330.34008 -330.34008 -0.020981448 0.13500101 0.053624702 -0.25157005 -330.34008 0 417000 -330.34008 -330.34008 -0.036361282 -0.3235595 0.11436276 0.1001129 -330.34008 0 417100 -330.34008 -330.34008 -0.10076087 -0.11363927 -0.11391794 -0.074725393 -330.34008 0 417200 -330.34008 -330.34008 -0.0033886447 -0.015802784 0.001430131 0.0042067191 -330.34008 0 417300 -330.34008 -330.34008 0.00091011715 -0.00036489089 0.00056327808 0.0025319643 -330.34008 0 417388 -330.34008 -330.34008 3.0569754e-08 -2.9722009e-06 -7.5514534e-06 1.0615364e-05 -330.34008 0 Loop time of 0.877731 on 1 procs for 858 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 = -330.336607225 -330.340081607 -330.340081607 Force two-norm initial, final = 0.745234 2.19019e-08 Force max component initial, final = 0.71264 1.31554e-08 Final line search alpha, max atom move = 1 1.31554e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70417 | 0.70417 | 0.70417 | 0.0 | 80.23 Neigh | 0.069075 | 0.069075 | 0.069075 | 0.0 | 7.87 Comm | 0.029718 | 0.029718 | 0.029718 | 0.0 | 3.39 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.07384 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 417388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417388 -330.35893 -330.35893 -102.33582 -32.328762 -18.855111 -255.82358 -330.35893 0 417400 -330.35969 -330.35969 0.49235067 24.113467 -20.940683 -1.6957323 -330.35969 0 417500 -330.35984 -330.35984 -3.7599832 -3.2688442 -4.9363802 -3.0747253 -330.35984 0 417600 -330.35984 -330.35984 -1.9081426 -2.8009865 0.66406797 -3.5875093 -330.35984 0 417700 -330.35984 -330.35984 -0.34829243 -0.020419369 -0.59363907 -0.43081887 -330.35984 0 417800 -330.35984 -330.35984 -0.019739329 -0.78672556 0.45463491 0.27287267 -330.35984 0 417900 -330.35984 -330.35984 -0.065174395 -0.18637277 -0.21940832 0.2102579 -330.35984 0 418000 -330.35984 -330.35984 -0.11056792 -0.12698984 -0.081633947 -0.12307998 -330.35984 0 418100 -330.35984 -330.35984 -0.080051945 -0.059645549 -0.081808964 -0.098701322 -330.35984 0 418200 -330.35984 -330.35984 -0.00058622757 -0.0010375914 -0.00080174525 8.0653888e-05 -330.35984 0 418300 -330.35984 -330.35984 2.221931e-07 5.2782076e-07 6.7207337e-07 -5.3331484e-07 -330.35984 0 418400 -330.35984 -330.35984 1.6139146e-09 1.5686596e-09 3.2471928e-10 2.948365e-09 -330.35984 0 418406 -330.35984 -330.35984 2.5781918e-09 5.6170324e-10 5.0873266e-09 2.0855457e-09 -330.35984 0 Loop time of 0.926382 on 1 procs for 1018 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35893275 -330.35984441 -330.35984441 Force two-norm initial, final = 0.33701 8.41697e-12 Force max component initial, final = 0.31692 6.30157e-12 Final line search alpha, max atom move = 1 6.30157e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77237 | 0.77237 | 0.77237 | 0.0 | 83.38 Neigh | 0.051975 | 0.051975 | 0.051975 | 0.0 | 5.61 Comm | 0.027642 | 0.027642 | 0.027642 | 0.0 | 2.98 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.11 Other | | 0.07322 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418406 -330.35358 -330.35358 81.929206 -14.875215 27.465479 233.19735 -330.35358 0 418500 -330.35418 -330.35418 2.8584821 6.434946 0.52670667 1.6137937 -330.35418 0 418600 -330.35419 -330.35419 -0.1494719 -0.17316544 -0.3105003 0.035250051 -330.35419 0 418700 -330.35419 -330.35419 -0.0068885756 -0.0092670007 -0.0098217526 -0.0015769735 -330.35419 0 418800 -330.35419 -330.35419 -1.8046194e-05 -9.5854614e-05 -2.4748405e-05 6.6464439e-05 -330.35419 0 418825 -330.35419 -330.35419 8.4330375e-06 1.1151303e-05 1.1712551e-05 2.4352585e-06 -330.35419 0 Loop time of 0.334336 on 1 procs for 419 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 = -330.35358332 -330.354192956 -330.354192956 Force two-norm initial, final = 0.306935 2.51329e-08 Force max component initial, final = 0.288859 1.45089e-08 Final line search alpha, max atom move = 1 1.45089e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27704 | 0.27704 | 0.27704 | 0.0 | 82.86 Neigh | 0.015068 | 0.015068 | 0.015068 | 0.0 | 4.51 Comm | 0.010254 | 0.010254 | 0.010254 | 0.0 | 3.07 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.12 Other | | 0.03147 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 418825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418825 -330.32188 -330.32188 223.58113 -25.651677 72.940489 623.45457 -330.32188 0 418900 -330.32484 -330.32484 2.8407679 -2.5529618 2.582311 8.4929545 -330.32484 0 419000 -330.32486 -330.32486 1.2047531 0.33932727 -1.3248972 4.5998291 -330.32486 0 419100 -330.32486 -330.32486 0.1410981 0.017403576 0.11780855 0.28808217 -330.32486 0 419200 -330.32486 -330.32486 0.22298722 0.59738175 0.50199169 -0.43041178 -330.32486 0 419300 -330.32486 -330.32486 -0.0010662909 -0.002042886 0.0024096413 -0.0035656281 -330.32486 0 419400 -330.32486 -330.32486 -1.5912449e-05 -6.9025259e-05 -4.3657176e-05 6.4945088e-05 -330.32486 0 419405 -330.32486 -330.32486 -0.00032586604 8.1652473e-05 -0.00038799434 -0.00067125624 -330.32486 0 Loop time of 0.464263 on 1 procs for 580 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 = -330.321875702 -330.324862872 -330.324862872 Force two-norm initial, final = 0.809842 1.08209e-06 Force max component initial, final = 0.772317 8.31394e-07 Final line search alpha, max atom move = 1 8.31394e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37421 | 0.37421 | 0.37421 | 0.0 | 80.60 Neigh | 0.032794 | 0.032794 | 0.032794 | 0.0 | 7.06 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 3.21 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.11 Other | | 0.04172 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419405 -330.27273 -330.27273 285.39639 -62.045124 100.03165 818.20264 -330.27273 0 419500 -330.27753 -330.27753 27.399232 27.714175 12.651564 41.831958 -330.27753 0 419600 -330.27756 -330.27756 0.55663933 1.1355915 0.59488044 -0.060553937 -330.27756 0 419700 -330.27756 -330.27756 0.063891353 0.040076311 0.072294154 0.079303594 -330.27756 0 419800 -330.27756 -330.27756 0.024297034 0.028042195 0.0081045366 0.036744371 -330.27756 0 419900 -330.27756 -330.27756 -0.0043785436 0.010469652 -0.059650917 0.036045633 -330.27756 0 420000 -330.27756 -330.27756 -0.00013168311 0.00016313784 -0.00015758876 -0.00040059842 -330.27756 0 420100 -330.27756 -330.27756 7.512548e-06 -1.4263128e-05 7.8925843e-06 2.8908188e-05 -330.27756 0 420200 -330.27756 -330.27756 3.8428491e-08 2.2846875e-08 7.6662111e-08 1.5776489e-08 -330.27756 0 420224 -330.27756 -330.27756 3.9839367e-09 9.8773245e-10 4.2019477e-09 6.76213e-09 -330.27756 0 Loop time of 0.702816 on 1 procs for 819 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 = -330.27272548 -330.277561041 -330.277561041 Force two-norm initial, final = 1.0654 1.14483e-11 Force max component initial, final = 1.01373 8.37635e-12 Final line search alpha, max atom move = 1 8.37635e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5961 | 0.5961 | 0.5961 | 0.0 | 84.82 Neigh | 0.031347 | 0.031347 | 0.031347 | 0.0 | 4.46 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 2.70 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.10 Other | | 0.05559 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 420224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420224 -330.21378 -330.21378 307.37636 -92.317923 113.90262 900.54438 -330.21378 0 420300 -330.21931 -330.21931 -1.7528951 -4.4330466 1.8153039 -2.6409427 -330.21931 0 420400 -330.21941 -330.21941 -0.43048752 -0.70109846 -0.16422788 -0.42613623 -330.21941 0 420500 -330.21941 -330.21941 0.73745092 0.89249629 0.4414607 0.87839578 -330.21941 0 420600 -330.21941 -330.21941 0.75456509 0.84960527 0.60738775 0.80670227 -330.21941 0 420700 -330.21941 -330.21941 -0.0027038748 0.0043487538 -0.024545368 0.01208499 -330.21941 0 420800 -330.21941 -330.21941 0.0061753628 0.010397973 0.014559104 -0.0064309878 -330.21941 0 420900 -330.21941 -330.21941 -1.3474194e-05 0.00022215791 -0.00091237387 0.00064979337 -330.21941 0 420951 -330.21941 -330.21941 -3.4799117e-06 1.4396509e-05 -2.0204871e-05 -4.6313735e-06 -330.21941 0 Loop time of 0.557343 on 1 procs for 727 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 = -330.213782616 -330.219414946 -330.219414946 Force two-norm initial, final = 1.17546 1.30455e-07 Force max component initial, final = 1.11596 3.21422e-08 Final line search alpha, max atom move = 1 3.21422e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46215 | 0.46215 | 0.46215 | 0.0 | 82.92 Neigh | 0.026979 | 0.026979 | 0.026979 | 0.0 | 4.84 Comm | 0.016862 | 0.016862 | 0.016862 | 0.0 | 3.03 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.05061 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 420951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420951 -330.17474 -330.17474 200.32441 52.372693 2.3002853 546.30025 -330.17474 0 421000 -330.17679 -330.17679 21.947205 9.0154087 37.538673 19.287533 -330.17679 0 421100 -330.17684 -330.17684 -0.044754322 -0.0078027115 -0.12243493 -0.0040253235 -330.17684 0 421200 -330.17684 -330.17684 0.092440421 -0.0024043995 0.063052471 0.21667319 -330.17684 0 421300 -330.17684 -330.17684 -0.0049262268 -0.14513192 -0.098554317 0.22890756 -330.17684 0 421400 -330.17684 -330.17684 0.0077992245 -0.001181411 -0.0051866578 0.029765742 -330.17684 0 421500 -330.17684 -330.17684 3.8595032e-05 0.00021816653 -0.00011480609 1.2424659e-05 -330.17684 0 421600 -330.17684 -330.17684 7.0481821e-06 -1.3978496e-05 5.9107091e-06 2.9212333e-05 -330.17684 0 421621 -330.17684 -330.17684 -3.1005598e-07 -9.3722699e-07 -6.5357918e-07 6.6063823e-07 -330.17684 0 Loop time of 0.74647 on 1 procs for 670 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 = -330.174743369 -330.176843024 -330.176843024 Force two-norm initial, final = 0.707693 9.04418e-09 Force max component initial, final = 0.677122 2.80821e-09 Final line search alpha, max atom move = 1 2.80821e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59541 | 0.59541 | 0.59541 | 0.0 | 79.76 Neigh | 0.050624 | 0.050624 | 0.050624 | 0.0 | 6.78 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 2.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.08182 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 421621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421621 -330.10477 -330.10477 320.4686 -96.508073 98.078883 959.83499 -330.10477 0 421700 -330.11073 -330.11073 20.385263 41.25289 -4.0904037 23.993303 -330.11073 0 421800 -330.11081 -330.11081 -0.86573263 -3.483659 0.27921429 0.60724677 -330.11081 0 421900 -330.11081 -330.11081 -0.54233836 -1.375567 0.074816251 -0.3262643 -330.11081 0 422000 -330.11081 -330.11081 0.0019901051 0.0022237823 0.0026797302 0.0010668027 -330.11081 0 422100 -330.11081 -330.11081 0.0010245008 0.0036068217 2.0861085e-05 -0.00055418045 -330.11081 0 422200 -330.11081 -330.11081 0.00013253066 -2.7189596e-05 3.9865452e-05 0.00038491612 -330.11081 0 422300 -330.11081 -330.11081 1.796891e-05 1.9783331e-05 3.6785788e-05 -2.6623891e-06 -330.11081 0 422309 -330.11081 -330.11081 8.7749194e-06 -1.1690157e-05 3.9537111e-05 -1.5221954e-06 -330.11081 0 Loop time of 0.530453 on 1 procs for 688 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 = -330.104765546 -330.110811728 -330.110811728 Force two-norm initial, final = 1.24804 5.13509e-08 Force max component initial, final = 1.18986 4.90211e-08 Final line search alpha, max atom move = 1 4.90211e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42703 | 0.42703 | 0.42703 | 0.0 | 80.50 Neigh | 0.036655 | 0.036655 | 0.036655 | 0.0 | 6.91 Comm | 0.017517 | 0.017517 | 0.017517 | 0.0 | 3.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.12 Other | | 0.04851 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 422309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422309 -330.04217 -330.04217 306.11968 -86.106379 99.104141 905.36128 -330.04217 0 422400 -330.04737 -330.04737 -14.0077 3.2322063 -14.950176 -30.305132 -330.04737 0 422500 -330.04741 -330.04741 -0.76758027 -0.64642812 -0.60674002 -1.0495727 -330.04741 0 422600 -330.04741 -330.04741 -0.51372989 -0.80058801 -0.6163735 -0.12422815 -330.04741 0 422700 -330.04741 -330.04741 0.0071343942 -0.064915346 -0.0024855598 0.088804089 -330.04741 0 422800 -330.04741 -330.04741 -0.020644219 -0.1262747 0.29639032 -0.23204828 -330.04741 0 422900 -330.04741 -330.04741 -0.0041298154 0.019576462 0.035818636 -0.067784544 -330.04741 0 423000 -330.04741 -330.04741 -0.0098243177 -0.056575762 -0.03234209 0.059444899 -330.04741 0 423100 -330.04741 -330.04741 0.0019254146 0.0027278944 0.0011278364 0.0019205129 -330.04741 0 423136 -330.04741 -330.04741 -1.2040501e-07 2.115002e-06 -6.9616999e-07 -1.780047e-06 -330.04741 0 Loop time of 0.659546 on 1 procs for 827 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 = -330.042169314 -330.04740853 -330.04740853 Force two-norm initial, final = 1.17653 9.77454e-09 Force max component initial, final = 1.12259 2.62359e-09 Final line search alpha, max atom move = 1 2.62359e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53844 | 0.53844 | 0.53844 | 0.0 | 81.64 Neigh | 0.036566 | 0.036566 | 0.036566 | 0.0 | 5.54 Comm | 0.021092 | 0.021092 | 0.021092 | 0.0 | 3.20 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.12 Other | | 0.06248 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423136 -329.98619 -329.98619 281.2008 -65.132444 95.044084 813.69075 -329.98619 0 423200 -329.99028 -329.99028 -2.0774216 -0.85580416 -1.7999208 -3.5765398 -329.99028 0 423300 -329.99033 -329.99033 1.2349668 1.246049 1.6855316 0.7733198 -329.99033 0 423400 -329.99034 -329.99034 -1.3318455 -0.16659542 -1.0854637 -2.7434773 -329.99034 0 423500 -329.99034 -329.99034 0.5444556 0.57239353 0.33371145 0.72726183 -329.99034 0 423600 -329.99034 -329.99034 0.11146086 0.1862334 0.072974684 0.075174508 -329.99034 0 423700 -329.99034 -329.99034 0.036048117 0.057938138 0.028959249 0.021246963 -329.99034 0 423736 -329.99034 -329.99034 0.05943471 0.068783112 0.023259317 0.086261701 -329.99034 0 Loop time of 0.552937 on 1 procs for 600 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 = -329.98619015 -329.990335894 -329.990335894 Force two-norm initial, final = 1.05608 0.000141527 Force max component initial, final = 1.00916 0.000106971 Final line search alpha, max atom move = 1 0.000106971 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45906 | 0.45906 | 0.45906 | 0.0 | 83.02 Neigh | 0.032795 | 0.032795 | 0.032795 | 0.0 | 5.93 Comm | 0.01571 | 0.01571 | 0.01571 | 0.0 | 2.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04471 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 423736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423736 -329.93894 -329.93894 241.66154 -50.111687 83.39202 691.70428 -329.93894 0 423800 -329.94185 -329.94185 -3.0814173 22.417029 -35.534993 3.8737122 -329.94185 0 423900 -329.94189 -329.94189 0.4517535 0.087504816 -0.69269705 1.9604527 -329.94189 0 424000 -329.94189 -329.94189 0.67979023 -0.059647325 1.0338915 1.0651265 -329.94189 0 424100 -329.94189 -329.94189 0.078733343 0.01576974 0.074694042 0.14573625 -329.94189 0 424200 -329.94189 -329.94189 0.08167857 -0.14362518 0.053586092 0.3350748 -329.94189 0 424300 -329.94189 -329.94189 -0.0012965275 -0.0014536724 -0.0019344323 -0.00050147793 -329.94189 0 424400 -329.94189 -329.94189 -0.00022353633 0.00032065725 -1.9365284e-05 -0.00097190094 -329.94189 0 424500 -329.94189 -329.94189 -1.762503e-07 -2.884985e-06 2.6340471e-06 -2.7781301e-07 -329.94189 0 424522 -329.94189 -329.94189 -1.973043e-07 -2.6490042e-07 -1.1899136e-07 -2.0802112e-07 -329.94189 0 Loop time of 0.690214 on 1 procs for 786 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 = -329.938943764 -329.941892161 -329.941892161 Force two-norm initial, final = 0.896909 4.51403e-10 Force max component initial, final = 0.858056 3.28708e-10 Final line search alpha, max atom move = 1 3.28708e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58099 | 0.58099 | 0.58099 | 0.0 | 84.17 Neigh | 0.022928 | 0.022928 | 0.022928 | 0.0 | 3.32 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 4.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.10 Other | | 0.05714 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 424522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424522 -329.90131 -329.90131 192.21579 -38.791939 65.574336 549.86497 -329.90131 0 424600 -329.90313 -329.90313 4.8663623 13.297434 -7.7759202 9.0775732 -329.90313 0 424700 -329.90315 -329.90315 0.80090073 1.0988888 -0.26914245 1.5729558 -329.90315 0 424800 -329.90315 -329.90315 0.92460059 0.81260374 1.3705462 0.5906518 -329.90315 0 424900 -329.90315 -329.90315 0.019116956 0.028626263 0.042604389 -0.013879785 -329.90315 0 425000 -329.90315 -329.90315 0.07102263 0.19822192 -0.0011519843 0.01599795 -329.90315 0 425097 -329.90315 -329.90315 -0.0024268971 -0.00768593 -0.0088591461 0.0092643849 -329.90315 0 Loop time of 0.470005 on 1 procs for 575 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 = -329.901306908 -329.903147715 -329.903147715 Force two-norm initial, final = 0.712191 2.14422e-05 Force max component initial, final = 0.68224 1.14939e-05 Final line search alpha, max atom move = 1 1.14939e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38593 | 0.38593 | 0.38593 | 0.0 | 82.11 Neigh | 0.022919 | 0.022919 | 0.022919 | 0.0 | 4.88 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 3.53 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.11 Other | | 0.04398 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 66 Dangerous builds = 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 : 425097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425097 -329.87379 -329.87379 143.11032 -16.87101 46.269928 399.93203 -329.87379 0 425100 -329.87392 -329.87392 170.94697 144.5083 127.31262 241.01998 -329.87392 0 425200 -329.87475 -329.87475 1.815521 0.45520502 7.1424206 -2.1510626 -329.87475 0 425300 -329.87475 -329.87475 0.79977986 1.3562346 0.69329399 0.34981094 -329.87475 0 425400 -329.87475 -329.87475 0.20822075 0.17234243 0.19992591 0.25239392 -329.87475 0 425500 -329.87475 -329.87475 -0.043277558 -0.29357988 -0.021418996 0.1851662 -329.87475 0 425600 -329.87475 -329.87475 -0.0005547802 0.0016362078 -0.00060554813 -0.0026950002 -329.87475 0 425614 -329.87475 -329.87475 -0.00028998704 -0.0030187003 0.000806858 0.0013418812 -329.87475 0 Loop time of 0.774399 on 1 procs for 517 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.873786903 -329.874751306 -329.874751306 Force two-norm initial, final = 0.516551 4.91423e-06 Force max component initial, final = 0.496292 3.74664e-06 Final line search alpha, max atom move = 1 3.74664e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64889 | 0.64889 | 0.64889 | 0.0 | 83.79 Neigh | 0.05399 | 0.05399 | 0.05399 | 0.0 | 6.97 Comm | 0.019676 | 0.019676 | 0.019676 | 0.0 | 2.54 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.05117 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 425614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425614 -329.85714 -329.85714 92.556868 6.1364935 27.676448 243.85766 -329.85714 0 425700 -329.85749 -329.85749 -1.0560916 0.97421311 -1.5980384 -2.5444494 -329.85749 0 425800 -329.85749 -329.85749 0.36150353 0.16413761 0.41709371 0.50327928 -329.85749 0 425900 -329.85749 -329.85749 0.44730818 0.40385093 0.53331827 0.40475534 -329.85749 0 426000 -329.85749 -329.85749 -0.25603937 -0.37802825 -0.14462222 -0.24546765 -329.85749 0 426100 -329.85749 -329.85749 -0.05925937 0.0036276543 -0.042350421 -0.13905534 -329.85749 0 426200 -329.85749 -329.85749 -0.0072482961 -0.013753509 -0.06478071 0.05678933 -329.85749 0 426300 -329.85749 -329.85749 -0.017602788 0.0063203974 -0.038014303 -0.021114458 -329.85749 0 426400 -329.85749 -329.85749 -1.8415381e-05 -1.0242061e-05 -7.6808565e-05 3.1804482e-05 -329.85749 0 426419 -329.85749 -329.85749 7.7022727e-06 0.00037017963 7.0290221e-05 -0.00041736304 -329.85749 0 Loop time of 0.696714 on 1 procs for 805 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 = -329.85713649 -329.857493641 -329.857493641 Force two-norm initial, final = 0.314395 7.04664e-07 Force max component initial, final = 0.30265 5.17978e-07 Final line search alpha, max atom move = 1 5.17978e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59641 | 0.59641 | 0.59641 | 0.0 | 85.60 Neigh | 0.014772 | 0.014772 | 0.014772 | 0.0 | 2.12 Comm | 0.019993 | 0.019993 | 0.019993 | 0.0 | 2.87 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.12 Other | | 0.06459 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426419 -329.85201 -329.85201 31.716309 6.5993582 9.4282191 79.121351 -329.85201 0 426500 -329.85205 -329.85205 0.16966703 0.20736227 -0.53035405 0.83199288 -329.85205 0 426600 -329.85205 -329.85205 -0.0075686989 0.11582047 -0.27894999 0.14042342 -329.85205 0 426700 -329.85205 -329.85205 0.13814458 0.14907848 0.10079892 0.16455633 -329.85205 0 426800 -329.85205 -329.85205 0.0082875407 0.089517615 -0.095020416 0.030365424 -329.85205 0 426883 -329.85205 -329.85205 0.0072022873 0.015073321 0.017766257 -0.011232716 -329.85205 0 Loop time of 0.37683 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 = -329.85200788 -329.852052876 -329.852052876 Force two-norm initial, final = 0.102708 3.21807e-05 Force max component initial, final = 0.0982051 2.20521e-05 Final line search alpha, max atom move = 1 2.20521e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31551 | 0.31551 | 0.31551 | 0.0 | 83.73 Neigh | 0.012013 | 0.012013 | 0.012013 | 0.0 | 3.19 Comm | 0.011637 | 0.011637 | 0.011637 | 0.0 | 3.09 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.12 Other | | 0.03711 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 28 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 : 426883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426883 -329.8585 -329.8585 -34.249984 -6.4448412 -8.8010791 -87.504032 -329.8585 0 426900 -329.85857 -329.85857 -1.4866083 -6.6774312 7.658032 -5.4404257 -329.85857 0 427000 -329.85858 -329.85858 -0.4888669 -0.50297291 0.012038756 -0.97566656 -329.85858 0 427100 -329.85858 -329.85858 -0.10170822 0.064880521 -0.15489086 -0.21511431 -329.85858 0 427200 -329.85858 -329.85858 -0.1052889 0.026352487 -0.18483047 -0.15738872 -329.85858 0 427300 -329.85858 -329.85858 0.0012778575 0.0014931893 0.0021315651 0.00020881814 -329.85858 0 427400 -329.85858 -329.85858 0.00020344495 -0.00097401818 0.00034022219 0.0012441308 -329.85858 0 427453 -329.85858 -329.85858 2.0315668e-06 3.1170977e-05 1.4961475e-06 -2.6572424e-05 -329.85858 0 Loop time of 0.488476 on 1 procs for 570 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 = -329.858504272 -329.858578393 -329.858578393 Force two-norm initial, final = 0.115462 8.11177e-08 Force max component initial, final = 0.108613 3.86894e-08 Final line search alpha, max atom move = 1 3.86894e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42794 | 0.42794 | 0.42794 | 0.0 | 87.61 Neigh | 0.007252 | 0.007252 | 0.007252 | 0.0 | 1.48 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 2.59 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.10 Other | | 0.04 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427453 -329.87618 -329.87618 -90.901107 -1.4716924 -26.876616 -244.35501 -329.87618 0 427500 -329.8766 -329.8766 -5.71325 6.4010284 -4.4975279 -19.043251 -329.8766 0 427600 -329.87661 -329.87661 -0.0070995028 -0.0900574 0.38270069 -0.3139418 -329.87661 0 427700 -329.87661 -329.87661 0.080912932 0.31414626 0.46326255 -0.53467002 -329.87661 0 427800 -329.87661 -329.87661 0.088293438 0.030446559 0.28675285 -0.052319095 -329.87661 0 427900 -329.87661 -329.87661 -0.12735516 -0.24259233 0.0013083976 -0.14078153 -329.87661 0 427923 -329.87661 -329.87661 0.0050795065 0.0069525799 0.0052646362 0.0030213036 -329.87661 0 Loop time of 0.597927 on 1 procs for 470 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 = -329.8761842 -329.876612424 -329.876612424 Force two-norm initial, final = 0.316993 2.50549e-05 Force max component initial, final = 0.303292 8.6287e-06 Final line search alpha, max atom move = 1 8.6287e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4859 | 0.4859 | 0.4859 | 0.0 | 81.26 Neigh | 0.0364 | 0.0364 | 0.0364 | 0.0 | 6.09 Comm | 0.028391 | 0.028391 | 0.028391 | 0.0 | 4.75 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.07 Other | | 0.04669 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 427923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427923 -329.90429 -329.90429 -139.01285 19.127502 -45.254212 -390.91183 -329.90429 0 428000 -329.90534 -329.90534 10.376497 6.8260212 21.513025 2.7904458 -329.90534 0 428100 -329.90535 -329.90535 -0.11305986 0.29119404 -0.32245914 -0.30791448 -329.90535 0 428200 -329.90535 -329.90535 1.1347365 0.88327566 1.3933536 1.1275802 -329.90535 0 428300 -329.90535 -329.90535 -0.99266825 -0.7691063 -1.4063499 -0.80254853 -329.90535 0 428400 -329.90535 -329.90535 0.0012751268 0.014566605 0.0090124502 -0.019753675 -329.90535 0 428500 -329.90535 -329.90535 0.00034376905 0.00032278999 0.0003984569 0.00031006026 -329.90535 0 428600 -329.90535 -329.90535 3.7106868e-07 -1.8620997e-06 -2.9022337e-06 5.8775394e-06 -329.90535 0 428698 -329.90535 -329.90535 3.7311051e-09 -6.2880904e-09 -1.2193488e-08 2.9674894e-08 -329.90535 0 Loop time of 0.761253 on 1 procs for 775 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 = -329.90429036 -329.905348868 -329.905348868 Force two-norm initial, final = 0.506704 6.04683e-11 Force max component initial, final = 0.485157 3.68307e-11 Final line search alpha, max atom move = 1 3.68307e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59723 | 0.59723 | 0.59723 | 0.0 | 78.45 Neigh | 0.05146 | 0.05146 | 0.05146 | 0.0 | 6.76 Comm | 0.035597 | 0.035597 | 0.035597 | 0.0 | 4.68 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.11 Other | | 0.07596 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 428698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428698 -329.94221 -329.94221 -188.33102 31.548882 -63.834077 -532.70786 -329.94221 0 428700 -329.94239 -329.94239 -41.465748 -66.262492 -70.524111 12.38936 -329.94239 0 428800 -329.94417 -329.94417 0.48415974 0.44967759 0.31394987 0.68885176 -329.94417 0 428900 -329.94417 -329.94417 -0.32225182 -0.42277947 -0.27609609 -0.2678799 -329.94417 0 429000 -329.94417 -329.94417 -0.30602553 -0.36735234 -0.52847946 -0.022244796 -329.94417 0 429100 -329.94417 -329.94417 0.013089091 -0.025543583 0.053642395 0.011168462 -329.94417 0 429200 -329.94417 -329.94417 -0.00076957865 0.0081918465 0.0026096087 -0.013110191 -329.94417 0 429205 -329.94417 -329.94417 0.049853942 0.03151346 0.050315379 0.067732986 -329.94417 0 Loop time of 0.533904 on 1 procs for 507 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 = -329.942212068 -329.944171938 -329.944171938 Force two-norm initial, final = 0.690288 0.000111877 Force max component initial, final = 0.661058 8.40579e-05 Final line search alpha, max atom move = 1 8.40579e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42636 | 0.42636 | 0.42636 | 0.0 | 79.86 Neigh | 0.044553 | 0.044553 | 0.044553 | 0.0 | 8.34 Comm | 0.013361 | 0.013361 | 0.013361 | 0.0 | 2.50 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.09 Other | | 0.04902 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 429205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429205 -329.98967 -329.98967 -237.31192 34.268982 -79.558376 -666.64637 -329.98967 0 429300 -329.99275 -329.99275 -15.93342 -13.832395 -12.002846 -21.965018 -329.99275 0 429400 -329.99277 -329.99277 0.97204118 1.4447756 0.35309457 1.1182534 -329.99277 0 429500 -329.99277 -329.99277 0.076374075 0.1803991 0.10013254 -0.051409417 -329.99277 0 429600 -329.99277 -329.99277 0.73930348 0.80324859 0.46689398 0.94776789 -329.99277 0 429700 -329.99277 -329.99277 -0.0039458408 -0.0072403229 -0.012163343 0.0075661431 -329.99277 0 429800 -329.99277 -329.99277 -0.0030427588 -0.0036053154 -0.0020200157 -0.0035029454 -329.99277 0 429900 -329.99277 -329.99277 -1.6503928e-06 5.7273987e-06 6.0012073e-06 -1.6679784e-05 -329.99277 0 429934 -329.99277 -329.99277 -1.7486657e-05 -1.7165145e-05 -1.7587393e-05 -1.7707432e-05 -329.99277 0 Loop time of 0.633113 on 1 procs for 729 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 = -329.989672697 -329.992765861 -329.992765861 Force two-norm initial, final = 0.862705 3.98252e-08 Force max component initial, final = 0.827128 2.19722e-08 Final line search alpha, max atom move = 1 2.19722e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53355 | 0.53355 | 0.53355 | 0.0 | 84.27 Neigh | 0.022013 | 0.022013 | 0.022013 | 0.0 | 3.48 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 2.94 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.12 Other | | 0.0581 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3537 ave 3537 max 3537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 429934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429934 -330.04605 -330.04605 -273.91905 44.852733 -88.150185 -778.45971 -330.04605 0 430000 -330.05028 -330.05028 -6.0240679 -13.954934 21.742837 -25.860107 -330.05028 0 430100 -330.05033 -330.05033 0.85997124 0.63429438 0.56326237 1.382357 -330.05033 0 430200 -330.05033 -330.05033 0.79240657 0.99981886 1.6325181 -0.2551172 -330.05033 0 430300 -330.05033 -330.05033 0.054750744 0.20195058 0.70221121 -0.73990956 -330.05033 0 430400 -330.05033 -330.05033 -0.092359033 -0.091002589 -0.085296851 -0.10077766 -330.05033 0 430500 -330.05033 -330.05033 -0.073221316 -0.16544276 0.069809174 -0.12403036 -330.05033 0 430600 -330.05033 -330.05033 -0.0088941978 -0.0048657926 -0.01311909 -0.0086977106 -330.05033 0 430700 -330.05033 -330.05033 -0.01930664 -0.019464653 -0.015900823 -0.022554442 -330.05033 0 430800 -330.05033 -330.05033 7.8981755e-06 7.2048963e-05 -2.1845446e-05 -2.6508991e-05 -330.05033 0 430818 -330.05033 -330.05033 7.7613875e-07 -4.1498603e-05 -1.4657597e-05 5.8484616e-05 -330.05033 0 Loop time of 0.819754 on 1 procs for 884 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 = -330.0460451 -330.050334357 -330.050334357 Force two-norm initial, final = 1.00657 9.44038e-08 Force max component initial, final = 0.965654 7.25578e-08 Final line search alpha, max atom move = 1 7.25578e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69066 | 0.69066 | 0.69066 | 0.0 | 84.25 Neigh | 0.027636 | 0.027636 | 0.027636 | 0.0 | 3.37 Comm | 0.022498 | 0.022498 | 0.022498 | 0.0 | 2.74 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.11 Other | | 0.07783 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 73 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 : 430818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430818 -330.10939 -330.10939 -291.82582 64.641875 -89.041657 -851.07768 -330.10939 0 430900 -330.1146 -330.1146 44.063761 15.855912 19.200026 97.135344 -330.1146 0 431000 -330.11468 -330.11468 -1.8667038 3.5074917 -9.288079 0.18047598 -330.11468 0 431100 -330.11468 -330.11468 -0.13896041 0.0099224772 -0.88263669 0.455833 -330.11468 0 431200 -330.11468 -330.11468 0.12246949 0.72072581 -0.3313259 -0.021991438 -330.11468 0 431300 -330.11468 -330.11468 0.046062454 -0.023453727 0.11690732 0.044733767 -330.11468 0 431400 -330.11468 -330.11468 0.03900752 0.06486435 -0.006625275 0.058783486 -330.11468 0 431500 -330.11468 -330.11468 0.0042993781 -0.017517604 0.028266662 0.0021490767 -330.11468 0 431582 -330.11468 -330.11468 0.0017303098 -0.0024831808 0.0051460367 0.0025280735 -330.11468 0 Loop time of 0.775603 on 1 procs for 764 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.109389147 -330.114681485 -330.114681485 Force two-norm initial, final = 1.10099 7.98837e-06 Force max component initial, final = 1.05548 6.38048e-06 Final line search alpha, max atom move = 1 6.38048e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64637 | 0.64637 | 0.64637 | 0.0 | 83.34 Neigh | 0.036319 | 0.036319 | 0.036319 | 0.0 | 4.68 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 2.61 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.09 Other | | 0.0718 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 89 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 : 431582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431582 -330.17605 -330.17605 -293.13963 78.380376 -85.456681 -872.34258 -330.17605 0 431600 -330.18141 -330.18141 -38.544561 21.647516 -73.075531 -64.205668 -330.18141 0 431700 -330.18189 -330.18189 -0.82110839 -1.3255207 1.1736131 -2.3114175 -330.18189 0 431800 -330.1819 -330.1819 0.99922025 1.6190863 0.83046741 0.54810707 -330.1819 0 431900 -330.1819 -330.1819 -0.86108687 -0.86912791 -0.87962291 -0.83450981 -330.1819 0 432000 -330.1819 -330.1819 -0.0023559053 -0.24852445 0.21674099 0.024715749 -330.1819 0 432073 -330.1819 -330.1819 -0.029996882 0.039457345 -0.094567937 -0.034880053 -330.1819 0 Loop time of 0.450113 on 1 procs for 491 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 = -330.176046961 -330.181899776 -330.181899776 Force two-norm initial, final = 1.13015 0.000135054 Force max component initial, final = 1.08158 0.000117225 Final line search alpha, max atom move = 1 0.000117225 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35502 | 0.35502 | 0.35502 | 0.0 | 78.87 Neigh | 0.037324 | 0.037324 | 0.037324 | 0.0 | 8.29 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 3.29 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.11 Other | | 0.04233 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 432073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432073 -330.24069 -330.24069 -278.76773 77.103382 -78.758304 -834.64828 -330.24069 0 432100 -330.246 -330.246 -0.98378835 10.080856 18.214293 -31.246515 -330.246 0 432200 -330.24641 -330.24641 20.018753 -4.9456015 29.301715 35.700147 -330.24641 0 432300 -330.24644 -330.24644 0.35568938 -0.56858389 2.1100239 -0.47437192 -330.24644 0 432400 -330.24644 -330.24644 1.835743 0.73361699 2.388968 2.384644 -330.24644 0 432500 -330.24644 -330.24644 0.12779394 0.22167221 0.27145158 -0.10974196 -330.24644 0 432600 -330.24644 -330.24644 0.16252242 0.10139102 0.18196716 0.20420907 -330.24644 0 432700 -330.24644 -330.24644 0.046902276 0.18522382 -0.076459586 0.031942596 -330.24644 0 432800 -330.24644 -330.24644 -0.0064442455 -0.05679587 0.005236561 0.032226572 -330.24644 0 432900 -330.24644 -330.24644 0.0002342662 0.00024038574 0.0002405568 0.00022185604 -330.24644 0 432940 -330.24644 -330.24644 -0.00016750525 3.2177964e-05 1.2233808e-05 -0.00054692753 -330.24644 0 Loop time of 0.766632 on 1 procs for 867 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 = -330.240690779 -330.246440424 -330.246440424 Force two-norm initial, final = 1.08291 6.90174e-07 Force max component initial, final = 1.03458 6.78098e-07 Final line search alpha, max atom move = 1 6.78098e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62639 | 0.62639 | 0.62639 | 0.0 | 81.71 Neigh | 0.046581 | 0.046581 | 0.046581 | 0.0 | 6.08 Comm | 0.023684 | 0.023684 | 0.023684 | 0.0 | 3.09 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.12 Other | | 0.0689 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 432940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432940 -330.29653 -330.29653 -245.07334 60.809166 -67.761912 -728.26727 -330.29653 0 433000 -330.30125 -330.30125 6.5222672 7.3227816 -4.0583876 16.302408 -330.30125 0 433100 -330.30132 -330.30132 -0.77911231 -0.17929447 -0.50016454 -1.6578779 -330.30132 0 433200 -330.30132 -330.30132 -0.48119777 -0.90657012 0.67986346 -1.2168866 -330.30132 0 433300 -330.30132 -330.30132 -0.17381611 -0.24750855 -0.12410047 -0.1498393 -330.30132 0 433400 -330.30132 -330.30132 0.0072005206 -0.012063627 -0.035281445 0.068946635 -330.30132 0 433500 -330.30132 -330.30132 0.0041906156 -0.00070190514 0.0095490365 0.0037247154 -330.30132 0 433600 -330.30132 -330.30132 -0.00030830641 0.00099532291 0.00054908435 -0.0024693265 -330.30132 0 433700 -330.30132 -330.30132 0.0010751657 -3.8590313e-05 0.0021681519 0.0010959355 -330.30132 0 433800 -330.30132 -330.30132 9.2849675e-08 -3.4416243e-07 3.9191546e-07 2.3079599e-07 -330.30132 0 433855 -330.30132 -330.30132 2.8285479e-09 1.9250988e-09 3.754492e-09 2.8060529e-09 -330.30132 0 Loop time of 0.774458 on 1 procs for 915 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 = -330.296525759 -330.301320729 -330.301320729 Force two-norm initial, final = 0.945731 7.26003e-12 Force max component initial, final = 0.902509 4.652e-12 Final line search alpha, max atom move = 1 4.652e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64948 | 0.64948 | 0.64948 | 0.0 | 83.86 Neigh | 0.028272 | 0.028272 | 0.028272 | 0.0 | 3.65 Comm | 0.023283 | 0.023283 | 0.023283 | 0.0 | 3.01 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.12 Other | | 0.07234 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 433855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433855 -330.33591 -330.33591 -181.85946 36.009241 -51.347856 -530.23975 -330.33591 0 433900 -330.33873 -330.33873 -13.4109 -16.106467 -11.37307 -12.753162 -330.33873 0 434000 -330.33882 -330.33882 -3.3020257 -10.813465 7.4669714 -6.559583 -330.33882 0 434100 -330.33882 -330.33882 2.6425666 4.3675336 0.65952801 2.900638 -330.33882 0 434200 -330.33882 -330.33882 -0.28991883 -0.35469961 -0.35612711 -0.15892975 -330.33882 0 434300 -330.33882 -330.33882 -0.00042818215 -0.0020817181 0.00080813456 -1.0962937e-05 -330.33882 0 434400 -330.33882 -330.33882 6.1590492e-05 1.2777165e-05 3.1662159e-05 0.00014033215 -330.33882 0 434500 -330.33882 -330.33882 -4.1086735e-09 1.5255778e-08 3.2281912e-07 -3.5040092e-07 -330.33882 0 434515 -330.33882 -330.33882 -8.9997682e-09 -4.8043865e-09 -1.3014493e-09 -2.0893469e-08 -330.33882 0 Loop time of 0.53985 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335913996 -330.338821232 -330.338821232 Force two-norm initial, final = 0.689528 9.266e-11 Force max component initial, final = 0.656965 2.58915e-11 Final line search alpha, max atom move = 1 2.58915e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44412 | 0.44412 | 0.44412 | 0.0 | 82.27 Neigh | 0.027025 | 0.027025 | 0.027025 | 0.0 | 5.01 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 3.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.12 Other | | 0.05073 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434515 -330.35205 -330.35205 -71.099636 19.906904 -26.083644 -207.12217 -330.35205 0 434600 -330.3527 -330.3527 0.28051552 1.1670998 -2.0128213 1.687268 -330.3527 0 434700 -330.3527 -330.3527 -1.3980763 0.016785801 -3.0326297 -1.178385 -330.3527 0 434800 -330.35271 -330.35271 -0.19175034 -0.92864283 -1.2680992 1.621491 -330.35271 0 434900 -330.35271 -330.35271 -0.041028252 0.11662765 -0.14787071 -0.091841696 -330.35271 0 435000 -330.35271 -330.35271 -0.02075936 0.028265093 -0.0516972 -0.038845972 -330.35271 0 435100 -330.35271 -330.35271 -0.027433824 0.031516963 -0.10174921 -0.012069228 -330.35271 0 435200 -330.35271 -330.35271 -0.012272893 -0.053768422 0.0068728199 0.010076922 -330.35271 0 435300 -330.35271 -330.35271 -5.0757795e-06 6.9044816e-06 7.0294855e-06 -2.9161306e-05 -330.35271 0 435400 -330.35271 -330.35271 -2.6903208e-06 -7.4911752e-06 -4.5015181e-06 3.9217309e-06 -330.35271 0 435500 -330.35271 -330.35271 -1.1807647e-07 -4.5814672e-07 7.0134307e-08 3.3783007e-08 -330.35271 0 435553 -330.35271 -330.35271 -4.3278499e-09 -5.3570558e-09 -4.865578e-09 -2.7609161e-09 -330.35271 0 Loop time of 1.03982 on 1 procs for 1038 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 = -330.35205362 -330.352705623 -330.352705623 Force two-norm initial, final = 0.274509 1.11429e-11 Force max component initial, final = 0.25658 6.63511e-12 Final line search alpha, max atom move = 1 6.63511e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88778 | 0.88778 | 0.88778 | 0.0 | 85.38 Neigh | 0.03535 | 0.03535 | 0.03535 | 0.0 | 3.40 Comm | 0.026945 | 0.026945 | 0.026945 | 0.0 | 2.59 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.10 Other | | 0.08847 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 435553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435553 -330.34017 -330.34017 120.94277 40.848074 15.413747 306.5665 -330.34017 0 435600 -330.34107 -330.34107 -0.16974062 2.188918 -2.9462429 0.248103 -330.34107 0 435700 -330.3411 -330.3411 0.5994176 0.024056316 0.3820809 1.3921156 -330.3411 0 435800 -330.3411 -330.3411 -0.12600987 -0.30472613 -1.1779514 1.1046479 -330.3411 0 435900 -330.3411 -330.3411 0.46557916 0.34190762 0.21859508 0.83623477 -330.3411 0 436000 -330.3411 -330.3411 -0.0043260936 -0.021969143 0.036327917 -0.027337055 -330.3411 0 436100 -330.3411 -330.3411 0.0094878784 0.0056672878 0.011357118 0.01143923 -330.3411 0 436200 -330.3411 -330.3411 -0.00015119438 -4.0194819e-05 -0.00041905859 5.6702728e-06 -330.3411 0 436300 -330.3411 -330.3411 -0.0002258613 -0.00030282719 -0.00031016046 -6.4596246e-05 -330.3411 0 436400 -330.3411 -330.3411 -2.3289439e-09 -9.302217e-09 4.086504e-09 -1.7711188e-09 -330.3411 0 436409 -330.3411 -330.3411 -2.2846519e-08 -1.4349814e-08 -3.498622e-08 -1.9203522e-08 -330.3411 0 Loop time of 1.21022 on 1 procs for 856 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340171718 -330.34110182 -330.34110182 Force two-norm initial, final = 0.401765 5.4142e-11 Force max component initial, final = 0.379742 4.33422e-11 Final line search alpha, max atom move = 1 4.33422e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96725 | 0.96725 | 0.96725 | 0.0 | 79.92 Neigh | 0.064638 | 0.064638 | 0.064638 | 0.0 | 5.34 Comm | 0.08335 | 0.08335 | 0.08335 | 0.0 | 6.89 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.06 Other | | 0.09403 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 436409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436409 -330.30216 -330.30216 258.72323 22.132861 48.568497 705.46834 -330.30216 0 436500 -330.30589 -330.30589 -5.7926156 -2.9948409 -8.0758581 -6.3071479 -330.30589 0 436600 -330.3059 -330.3059 0.088842042 0.039990731 0.11275208 0.11378331 -330.3059 0 436700 -330.3059 -330.3059 0.090409953 0.42073857 -0.15255738 0.0030486678 -330.3059 0 436800 -330.3059 -330.3059 0.064945941 0.18257828 -0.062821315 0.075080861 -330.3059 0 436897 -330.3059 -330.3059 -0.00083355381 -0.015241174 0.025207843 -0.012467331 -330.3059 0 Loop time of 0.361823 on 1 procs for 488 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302158391 -330.305899889 -330.305899889 Force two-norm initial, final = 0.911904 4.01273e-05 Force max component initial, final = 0.873945 3.12336e-05 Final line search alpha, max atom move = 1 3.12336e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29622 | 0.29622 | 0.29622 | 0.0 | 81.87 Neigh | 0.022078 | 0.022078 | 0.022078 | 0.0 | 6.10 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 3.15 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.12 Other | | 0.03161 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436897 -330.24718 -330.24718 313.63144 -28.100109 67.445144 901.54928 -330.24718 0 436900 -330.24798 -330.24798 483.01298 409.89188 342.58561 696.56145 -330.24798 0 437000 -330.25292 -330.25292 -14.061642 -18.1659 -0.085036389 -23.933988 -330.25292 0 437100 -330.25294 -330.25294 1.7144938 0.7730799 3.5375253 0.83287637 -330.25294 0 437200 -330.25294 -330.25294 0.90176531 2.6604787 -1.1036973 1.1485145 -330.25294 0 437300 -330.25294 -330.25294 0.17100021 0.26701686 0.16828461 0.077699154 -330.25294 0 437400 -330.25294 -330.25294 -0.0018847364 0.0044432114 -0.019160487 0.0090630661 -330.25294 0 437500 -330.25294 -330.25294 0.00013134998 0.0042296881 -8.1107847e-05 -0.0037545303 -330.25294 0 437600 -330.25294 -330.25294 -0.00010939943 -0.0002218525 -7.2313973e-05 -3.4031822e-05 -330.25294 0 437700 -330.25294 -330.25294 -7.2262381e-08 -3.4137287e-07 -4.1393604e-07 5.3852176e-07 -330.25294 0 437747 -330.25294 -330.25294 -5.6538094e-08 -7.6507207e-08 -2.9034177e-08 -6.4072897e-08 -330.25294 0 Loop time of 0.615232 on 1 procs for 850 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 = -330.247184824 -330.252941151 -330.252941151 Force two-norm initial, final = 1.16585 1.2973e-10 Force max component initial, final = 1.11706 9.48397e-11 Final line search alpha, max atom move = 1 9.48397e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50699 | 0.50699 | 0.50699 | 0.0 | 82.41 Neigh | 0.034456 | 0.034456 | 0.034456 | 0.0 | 5.60 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 3.10 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.11 Other | | 0.05389 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 104 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 : 437747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437747 -330.1828 -330.1828 331.77659 -69.532916 79.61386 985.24882 -330.1828 0 437800 -330.18929 -330.18929 -27.339585 -56.352681 -19.691179 -5.9748956 -330.18929 0 437900 -330.18941 -330.18941 0.30010583 0.69943124 0.2436762 -0.04278994 -330.18941 0 438000 -330.18941 -330.18941 -0.1105088 0.10442258 -0.3498462 -0.086102779 -330.18941 0 438100 -330.18941 -330.18941 0.0026415878 0.86029876 -0.13735079 -0.7150232 -330.18941 0 438200 -330.18941 -330.18941 0.0030622247 -0.002870832 0.0068638998 0.0051936062 -330.18941 0 438300 -330.18941 -330.18941 0.00038894943 -0.00061116177 0.0032166453 -0.0014386352 -330.18941 0 438400 -330.18941 -330.18941 5.6777324e-07 -3.6441903e-07 3.5272556e-08 2.0324662e-06 -330.18941 0 438500 -330.18941 -330.18941 5.2084983e-08 6.2271815e-07 -1.143034e-06 6.7657083e-07 -330.18941 0 438550 -330.18941 -330.18941 -1.0842653e-08 -5.0131695e-09 -1.716463e-08 -1.035016e-08 -330.18941 0 Loop time of 0.585731 on 1 procs for 803 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 = -330.182801968 -330.189412417 -330.189412417 Force two-norm initial, final = 1.27669 2.56956e-11 Force max component initial, final = 1.22103 2.12764e-11 Final line search alpha, max atom move = 1 2.12764e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48475 | 0.48475 | 0.48475 | 0.0 | 82.76 Neigh | 0.029832 | 0.029832 | 0.029832 | 0.0 | 5.09 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 3.11 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.11 Other | | 0.0521 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438550 -330.11528 -330.11528 331.27112 -90.287978 87.214144 996.88719 -330.11528 0 438600 -330.12171 -330.12171 51.067495 59.113309 39.681765 54.407411 -330.12171 0 438700 -330.12182 -330.12182 -1.0679563 -0.84480101 -1.4764183 -0.88264949 -330.12182 0 438800 -330.12182 -330.12182 -0.99273585 -1.2936884 -0.69992435 -0.98459483 -330.12182 0 438900 -330.12182 -330.12182 -0.0079791306 -0.010418876 -0.0034569261 -0.01006159 -330.12182 0 439000 -330.12182 -330.12182 -0.00010782638 -0.00023925898 -0.00029006486 0.0002058447 -330.12182 0 439100 -330.12182 -330.12182 -2.8543958e-07 -6.8750821e-05 -0.00018023389 0.00024812839 -330.12182 0 439200 -330.12182 -330.12182 -6.0977815e-07 2.1141354e-06 -4.3972143e-06 4.5374448e-07 -330.12182 0 439300 -330.12182 -330.12182 9.8423433e-08 7.0199114e-08 1.2035879e-07 1.047124e-07 -330.12182 0 439396 -330.12182 -330.12182 -2.2289174e-09 -1.8936251e-09 -1.4379678e-09 -3.3551593e-09 -330.12182 0 Loop time of 0.630253 on 1 procs for 846 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 = -330.115277831 -330.121823118 -330.121823118 Force two-norm initial, final = 1.29356 8.80469e-12 Force max component initial, final = 1.23574 4.15817e-12 Final line search alpha, max atom move = 1 4.15817e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52911 | 0.52911 | 0.52911 | 0.0 | 83.95 Neigh | 0.023224 | 0.023224 | 0.023224 | 0.0 | 3.68 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 3.13 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.12 Other | | 0.05729 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 439396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439396 -330.04964 -330.04964 320.11357 -88.172313 91.23851 957.27451 -330.04964 0 439400 -330.05116 -330.05116 -296.97576 -550.76608 -794.8236 454.66241 -330.05116 0 439500 -330.05546 -330.05546 0.11485236 -14.006132 14.837944 -0.48725536 -330.05546 0 439600 -330.05551 -330.05551 -0.18561876 2.1291597 1.8097643 -4.4957803 -330.05551 0 439700 -330.05551 -330.05551 -0.083186727 -0.44536594 0.027005628 0.16880013 -330.05551 0 439800 -330.05551 -330.05551 0.0003744549 0.012750569 0.0204437 -0.032070904 -330.05551 0 439900 -330.05551 -330.05551 -0.00072619212 -0.0010015649 -0.0010066069 -0.00017040456 -330.05551 0 440000 -330.05551 -330.05551 -1.2665335e-06 -4.2120168e-06 -3.4401416e-06 3.8525578e-06 -330.05551 0 440005 -330.05551 -330.05551 6.5051815e-07 6.9988736e-07 5.384083e-07 7.1325879e-07 -330.05551 0 Loop time of 0.455612 on 1 procs for 609 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 = -330.049642392 -330.055505892 -330.055505892 Force two-norm initial, final = 1.24213 1.60354e-09 Force max component initial, final = 1.18691 8.84206e-10 Final line search alpha, max atom move = 1 8.84206e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36332 | 0.36332 | 0.36332 | 0.0 | 79.74 Neigh | 0.037795 | 0.037795 | 0.037795 | 0.0 | 8.30 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 3.23 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.11 Other | | 0.03914 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440005 -329.98976 -329.98976 299.66579 -70.093403 91.336441 877.75433 -329.98976 0 440100 -329.99454 -329.99454 4.7532772 1.8662132 7.9483604 4.4452581 -329.99454 0 440200 -329.99457 -329.99457 -3.0287323 -5.3071044 -4.1232771 0.34418452 -329.99457 0 440300 -329.99457 -329.99457 -0.92672747 -1.7714652 0.31551257 -1.3242298 -329.99457 0 440400 -329.99457 -329.99457 0.92320073 0.017288051 0.76875132 1.9835628 -329.99457 0 440500 -329.99457 -329.99457 0.13046664 0.068279559 0.24556064 0.077559735 -329.99457 0 440600 -329.99457 -329.99457 0.038489155 0.050750884 0.032895638 0.031820944 -329.99457 0 440700 -329.99457 -329.99457 0.026226784 0.0072631517 0.0059032163 0.065513984 -329.99457 0 440800 -329.99457 -329.99457 0.00036595156 0.0010943954 0.000354729 -0.00035126971 -329.99457 0 440900 -329.99457 -329.99457 3.0135715e-08 4.4007822e-07 1.7261521e-07 -5.2228629e-07 -329.99457 0 441000 -329.99457 -329.99457 -1.2829233e-08 -4.1774139e-08 1.2019835e-09 2.084458e-09 -329.99457 0 441086 -329.99457 -329.99457 8.3697675e-09 5.0555074e-09 -2.6505615e-09 2.2704357e-08 -329.99457 0 Loop time of 0.795174 on 1 procs for 1081 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989757077 -329.994573318 -329.994573318 Force two-norm initial, final = 1.13781 2.92519e-11 Force max component initial, final = 1.08858 2.81538e-11 Final line search alpha, max atom move = 1 2.81538e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6612 | 0.6612 | 0.6612 | 0.0 | 83.15 Neigh | 0.035996 | 0.035996 | 0.035996 | 0.0 | 4.53 Comm | 0.024537 | 0.024537 | 0.024537 | 0.0 | 3.09 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.11 Other | | 0.07241 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 101 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441086 -329.93817 -329.93817 265.21739 -53.631551 84.52096 764.76277 -329.93817 0 441100 -329.94135 -329.94135 79.766079 53.200396 18.621518 167.47632 -329.94135 0 441200 -329.94176 -329.94176 6.9734469 5.1325476 11.383485 4.4043085 -329.94176 0 441300 -329.94176 -329.94176 0.41178839 0.32532666 -0.33080735 1.2408459 -329.94176 0 441400 -329.94176 -329.94176 0.14574695 -0.46708294 0.10926097 0.79506282 -329.94176 0 441500 -329.94176 -329.94176 -0.016914148 0.022018664 -0.062552284 -0.010208824 -329.94176 0 441600 -329.94176 -329.94176 -0.016687758 -0.026677412 -0.014896728 -0.0084891348 -329.94176 0 441700 -329.94176 -329.94176 0.00059164041 0.00043270569 0.0010709443 0.00027127124 -329.94176 0 441754 -329.94176 -329.94176 1.0905208e-05 1.2666523e-05 1.3195683e-05 6.8534174e-06 -329.94176 0 Loop time of 0.503977 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.938173388 -329.941764245 -329.941764245 Force two-norm initial, final = 0.990495 2.99515e-08 Force max component initial, final = 0.948668 1.6372e-08 Final line search alpha, max atom move = 1 1.6372e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40989 | 0.40989 | 0.40989 | 0.0 | 81.33 Neigh | 0.032414 | 0.032414 | 0.032414 | 0.0 | 6.43 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 3.16 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.04509 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 87 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441754 -329.89604 -329.89604 217.30273 -45.139231 70.093579 626.95384 -329.89604 0 441800 -329.89832 -329.89832 2.9515989 4.5437409 1.5310829 2.7799729 -329.89832 0 441900 -329.89842 -329.89842 0.15109791 1.7112948 -0.18961956 -1.0683815 -329.89842 0 442000 -329.89842 -329.89842 -0.7901503 -0.83524036 -1.141941 -0.39326951 -329.89842 0 442100 -329.89842 -329.89842 -0.092237824 -0.018597911 -0.19998942 -0.058126144 -329.89842 0 442200 -329.89842 -329.89842 0.03766418 0.021399515 0.066205811 0.025387214 -329.89842 0 442300 -329.89842 -329.89842 0.00020702213 1.2286918e-05 0.00024647867 0.00036230079 -329.89842 0 442400 -329.89842 -329.89842 2.2817635e-06 3.7084755e-06 2.0091888e-06 1.1276262e-06 -329.89842 0 442500 -329.89842 -329.89842 -4.3413608e-07 -3.0501314e-07 -3.7783855e-07 -6.1955655e-07 -329.89842 0 442544 -329.89842 -329.89842 -7.7505096e-08 -4.7139122e-08 -1.1338451e-07 -7.1991651e-08 -329.89842 0 Loop time of 0.577672 on 1 procs for 790 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 = -329.896039402 -329.898419996 -329.898419996 Force two-norm initial, final = 0.811544 1.77391e-10 Force max component initial, final = 0.777887 1.40704e-10 Final line search alpha, max atom move = 1 1.40704e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47887 | 0.47887 | 0.47887 | 0.0 | 82.90 Neigh | 0.02782 | 0.02782 | 0.02782 | 0.0 | 4.82 Comm | 0.018019 | 0.018019 | 0.018019 | 0.0 | 3.12 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.11 Other | | 0.05218 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 442544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442544 -329.86377 -329.86377 166.72868 -29.31622 52.255272 477.24699 -329.86377 0 442600 -329.86511 -329.86511 -85.37627 -129.76101 -74.412065 -51.955735 -329.86511 0 442700 -329.86514 -329.86514 0.18764763 0.1673345 0.13743429 0.2581741 -329.86514 0 442800 -329.86514 -329.86514 0.034426838 -0.66075514 1.1328971 -0.36886148 -329.86514 0 442900 -329.86514 -329.86514 0.035291108 -0.039469902 0.085854591 0.059488635 -329.86514 0 443000 -329.86514 -329.86514 -0.0027187236 -0.0021088761 -0.0051244067 -0.00092288801 -329.86514 0 443100 -329.86514 -329.86514 1.3183008e-06 1.4965258e-06 1.8950135e-06 5.6336307e-07 -329.86514 0 443200 -329.86514 -329.86514 3.3581644e-08 7.9712881e-08 -2.8005859e-08 4.903791e-08 -329.86514 0 443300 -329.86514 -329.86514 -6.3905749e-09 -1.3657092e-08 6.2230589e-09 -1.1737691e-08 -329.86514 0 443319 -329.86514 -329.86514 2.9399583e-09 5.9165359e-09 -1.5765469e-09 4.4798859e-09 -329.86514 0 Loop time of 0.63762 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.863774115 -329.865139876 -329.865139876 Force two-norm initial, final = 0.616701 1.24944e-11 Force max component initial, final = 0.592247 7.34371e-12 Final line search alpha, max atom move = 1 7.34371e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5302 | 0.5302 | 0.5302 | 0.0 | 83.15 Neigh | 0.024988 | 0.024988 | 0.024988 | 0.0 | 3.92 Comm | 0.019929 | 0.019929 | 0.019929 | 0.0 | 3.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.12 Other | | 0.0616 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443319 -329.84197 -329.84197 117.94131 -2.9845995 34.518947 322.28958 -329.84197 0 443400 -329.84258 -329.84258 2.1847648 2.4937729 1.5665559 2.4939656 -329.84258 0 443500 -329.84259 -329.84259 -0.58961374 -1.3327282 0.26007237 -0.69618543 -329.84259 0 443600 -329.84259 -329.84259 -0.093575438 -0.11266569 -0.0577729 -0.11028773 -329.84259 0 443700 -329.84259 -329.84259 0.51706164 0.52281957 0.39627399 0.63209135 -329.84259 0 443800 -329.84259 -329.84259 0.022017121 0.0068718441 0.070697095 -0.011517577 -329.84259 0 443900 -329.84259 -329.84259 0.0081821778 0.028435123 0.0016070002 -0.0054955898 -329.84259 0 443993 -329.84259 -329.84259 -0.0037232648 -0.00011900146 0.0031187707 -0.014169564 -329.84259 0 Loop time of 0.502006 on 1 procs for 674 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.841967481 -329.842587073 -329.842587073 Force two-norm initial, final = 0.415304 3.52025e-05 Force max component initial, final = 0.400007 1.7586e-05 Final line search alpha, max atom move = 1 1.7586e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42095 | 0.42095 | 0.42095 | 0.0 | 83.85 Neigh | 0.017917 | 0.017917 | 0.017917 | 0.0 | 3.57 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 3.06 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.04707 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 443993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443993 -329.83139 -329.83139 62.464769 10.436633 17.299715 159.65796 -329.83139 0 444000 -329.83149 -329.83149 -21.476493 -18.415403 -18.050184 -27.963893 -329.83149 0 444100 -329.83154 -329.83154 1.9087441 0.63831377 2.7133553 2.3745632 -329.83154 0 444200 -329.83155 -329.83155 0.25621386 0.47451408 -0.029660142 0.32378765 -329.83155 0 444300 -329.83155 -329.83155 0.2651273 0.5175481 0.44820954 -0.17037573 -329.83155 0 444400 -329.83155 -329.83155 0.33781544 0.096036521 0.45360398 0.4638058 -329.83155 0 444500 -329.83155 -329.83155 0.033951541 -0.0064358402 0.069164619 0.039125843 -329.83155 0 444600 -329.83155 -329.83155 0.01468607 0.011762844 0.020062061 0.012233305 -329.83155 0 444700 -329.83155 -329.83155 -7.2288037e-06 0.011644279 0.01796597 -0.029631935 -329.83155 0 444800 -329.83155 -329.83155 0.00011481574 0.0014201934 -0.00044780072 -0.00062794546 -329.83155 0 444839 -329.83155 -329.83155 1.5655232e-05 -2.3710606e-05 1.9335929e-05 5.1340372e-05 -329.83155 0 Loop time of 0.608923 on 1 procs for 846 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 = -329.831389685 -329.831545417 -329.831545417 Force two-norm initial, final = 0.20606 1.05071e-07 Force max component initial, final = 0.198179 6.37269e-08 Final line search alpha, max atom move = 1 6.37269e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51779 | 0.51779 | 0.51779 | 0.0 | 85.03 Neigh | 0.014821 | 0.014821 | 0.014821 | 0.0 | 2.43 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 3.06 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.11 Other | | 0.05681 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444839 -329.83243 -329.83243 -3.4118656 -0.76428575 -0.0017539655 -9.4695571 -329.83243 0 444900 -329.83244 -329.83244 -0.96475227 -0.27750073 -0.53270985 -2.0840462 -329.83244 0 445000 -329.83244 -329.83244 0.83588946 0.76473862 1.6674387 0.075491065 -329.83244 0 445100 -329.83244 -329.83244 0.54388041 0.75500218 0.43097711 0.44566196 -329.83244 0 445200 -329.83244 -329.83244 -0.069573304 0.13564498 -0.15968293 -0.18468196 -329.83244 0 445300 -329.83244 -329.83244 -0.0030932255 -0.0049116725 -0.0050228106 0.00065480652 -329.83244 0 445400 -329.83244 -329.83244 -0.00063785586 -0.00047851765 -0.00043550528 -0.00099954467 -329.83244 0 445500 -329.83244 -329.83244 -5.7956283e-05 -6.5004819e-05 -5.8875069e-05 -4.998896e-05 -329.83244 0 445600 -329.83244 -329.83244 -2.1753472e-09 4.3991344e-08 -1.1232932e-07 6.1811935e-08 -329.83244 0 445610 -329.83244 -329.83244 2.9593625e-08 1.6009495e-08 3.2012892e-08 4.0758486e-08 -329.83244 0 Loop time of 0.526543 on 1 procs for 771 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.832427441 -329.832444019 -329.832444019 Force two-norm initial, final = 0.0208789 7.42623e-11 Force max component initial, final = 0.011755 5.05951e-11 Final line search alpha, max atom move = 1 5.05951e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45729 | 0.45729 | 0.45729 | 0.0 | 86.85 Neigh | 0.0034778 | 0.0034778 | 0.0034778 | 0.0 | 0.66 Comm | 0.015526 | 0.015526 | 0.015526 | 0.0 | 2.95 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.13 Other | | 0.04942 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 445610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445610 -329.84489 -329.84489 -65.983378 -7.6015163 -17.084048 -173.26457 -329.84489 0 445700 -329.84511 -329.84511 -0.89391986 0.18285807 0.87765258 -3.7422702 -329.84511 0 445800 -329.84511 -329.84511 -0.46818068 -0.19030002 -0.57425114 -0.63999089 -329.84511 0 445900 -329.84511 -329.84511 -0.20487004 -0.30983861 -0.23466604 -0.07010547 -329.84511 0 446000 -329.84511 -329.84511 0.42360855 0.27710368 0.48667149 0.50705049 -329.84511 0 446078 -329.84511 -329.84511 0.04038116 0.0017171487 0.043819907 0.075606424 -329.84511 0 Loop time of 0.364332 on 1 procs for 468 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 = -329.844886668 -329.845109511 -329.845109511 Force two-norm initial, final = 0.225165 0.000110375 Force max component initial, final = 0.21508 9.38536e-05 Final line search alpha, max atom move = 1 9.38536e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29866 | 0.29866 | 0.29866 | 0.0 | 81.97 Neigh | 0.020315 | 0.020315 | 0.020315 | 0.0 | 5.58 Comm | 0.011459 | 0.011459 | 0.011459 | 0.0 | 3.15 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.11 Other | | 0.03343 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 446078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446078 -329.86812 -329.86812 -116.53408 8.8553815 -33.925905 -324.53171 -329.86812 0 446100 -329.86879 -329.86879 -11.754908 6.2983126 -21.341199 -20.221839 -329.86879 0 446200 -329.86885 -329.86885 1.459212 4.3274137 -0.31202786 0.36225023 -329.86885 0 446300 -329.86885 -329.86885 0.10599049 0.1100995 0.43114001 -0.22326804 -329.86885 0 446400 -329.86885 -329.86885 0.028747352 -0.028091738 -0.002056744 0.11639054 -329.86885 0 446500 -329.86885 -329.86885 -0.0069653421 -0.0022328534 0.014916983 -0.033580156 -329.86885 0 446544 -329.86885 -329.86885 -0.0011054552 -0.00099963024 -0.0012537004 -0.0010630351 -329.86885 0 Loop time of 0.345771 on 1 procs for 466 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 = -329.868123147 -329.86884847 -329.86884847 Force two-norm initial, final = 0.420022 2.68088e-06 Force max component initial, final = 0.402829 1.55601e-06 Final line search alpha, max atom move = 1 1.55601e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28636 | 0.28636 | 0.28636 | 0.0 | 82.82 Neigh | 0.016429 | 0.016429 | 0.016429 | 0.0 | 4.75 Comm | 0.010841 | 0.010841 | 0.010841 | 0.0 | 3.14 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.03168 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 446544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446544 -329.90139 -329.90139 -163.78736 28.398002 -51.220018 -468.54006 -329.90139 0 446600 -329.90285 -329.90285 -33.360469 -16.55154 -58.556432 -24.973437 -329.90285 0 446700 -329.90289 -329.90289 1.9359772 4.120853 0.14222686 1.5448516 -329.90289 0 446800 -329.90289 -329.90289 0.86422996 1.1296877 0.76629597 0.69670622 -329.90289 0 446900 -329.90289 -329.90289 0.0033445255 -0.034677194 -0.10163491 0.14634568 -329.90289 0 447000 -329.90289 -329.90289 8.3663338e-05 -0.00066212492 0.00036557554 0.00054753939 -329.90289 0 447100 -329.90289 -329.90289 2.5222636e-06 6.5913083e-07 5.3720825e-06 1.5355774e-06 -329.90289 0 447200 -329.90289 -329.90289 -2.995413e-09 8.5888005e-09 -4.1774478e-08 2.4199439e-08 -329.90289 0 447269 -329.90289 -329.90289 -1.5132693e-08 1.5617057e-08 -3.132207e-08 -2.9693066e-08 -329.90289 0 Loop time of 0.54457 on 1 procs for 725 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 = -329.901390049 -329.902887028 -329.902887028 Force two-norm initial, final = 0.606622 5.71007e-11 Force max component initial, final = 0.581521 3.88696e-11 Final line search alpha, max atom move = 1 3.88696e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45055 | 0.45055 | 0.45055 | 0.0 | 82.73 Neigh | 0.025832 | 0.025832 | 0.025832 | 0.0 | 4.74 Comm | 0.017172 | 0.017172 | 0.017172 | 0.0 | 3.15 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.12 Other | | 0.05025 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 447269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447269 -329.94431 -329.94431 -214.24533 33.479366 -67.714497 -608.50085 -329.94431 0 447300 -329.94673 -329.94673 16.367356 26.358337 8.9519908 13.791741 -329.94673 0 447400 -329.94685 -329.94685 -0.15639861 0.55272033 -0.55833101 -0.46358516 -329.94685 0 447500 -329.94685 -329.94685 -0.99818324 -0.76863852 -1.0991996 -1.1267116 -329.94685 0 447600 -329.94685 -329.94685 0.23235327 0.14842366 0.26286045 0.28577568 -329.94685 0 447700 -329.94685 -329.94685 -0.0030302269 -0.011593235 0.0046173893 -0.0021148346 -329.94685 0 447800 -329.94685 -329.94685 0.0094580097 0.013703609 0.0051867406 0.0094836792 -329.94685 0 447900 -329.94685 -329.94685 -0.0008849337 -0.00099455127 -0.00083883909 -0.00082141075 -329.94685 0 447904 -329.94685 -329.94685 6.9512308e-05 -0.00021732112 9.4711683e-05 0.00033114636 -329.94685 0 Loop time of 0.493973 on 1 procs for 635 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 = -329.944313109 -329.946852465 -329.946852465 Force two-norm initial, final = 0.787023 8.6133e-07 Force max component initial, final = 0.755121 4.10969e-07 Final line search alpha, max atom move = 1 4.10969e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40372 | 0.40372 | 0.40372 | 0.0 | 81.73 Neigh | 0.02745 | 0.02745 | 0.02745 | 0.0 | 5.56 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 3.23 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.13 Other | | 0.04608 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447904 -329.99671 -329.99671 -259.96871 35.362817 -79.350277 -735.91867 -329.99671 0 448000 -330.00046 -330.00046 -2.0215892 -4.0488496 -3.0202953 1.0043772 -330.00046 0 448100 -330.00048 -330.00048 -0.38889645 -0.65001188 -0.21179677 -0.3048807 -330.00048 0 448200 -330.00048 -330.00048 -0.50552464 -0.041734216 -0.75903231 -0.71580738 -330.00048 0 448300 -330.00048 -330.00048 0.082912334 0.0035105378 0.03683626 0.2083902 -330.00048 0 448400 -330.00048 -330.00048 0.10112583 0.17668895 -0.14493088 0.27161942 -330.00048 0 448500 -330.00048 -330.00048 0.041891823 0.035891002 0.060446356 0.029338111 -330.00048 0 448600 -330.00048 -330.00048 0.036249507 0.087060651 0.059204319 -0.037516449 -330.00048 0 448700 -330.00048 -330.00048 -0.0071383936 -0.0063503879 -0.0059543566 -0.0091104365 -330.00048 0 448800 -330.00048 -330.00048 -0.00026491604 -0.00059052451 -0.00098153552 0.0007773119 -330.00048 0 448834 -330.00048 -330.00048 -0.00016547825 -0.0011570874 -0.00042647271 0.0010871254 -330.00048 0 Loop time of 0.747715 on 1 procs for 930 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.996713218 -330.000478397 -330.000478397 Force two-norm initial, final = 0.950572 2.5147e-06 Force max component initial, final = 0.913065 1.43511e-06 Final line search alpha, max atom move = 1 1.43511e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61872 | 0.61872 | 0.61872 | 0.0 | 82.75 Neigh | 0.03178 | 0.03178 | 0.03178 | 0.0 | 4.25 Comm | 0.023755 | 0.023755 | 0.023755 | 0.0 | 3.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.12 Other | | 0.07241 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448834 -330.05766 -330.05766 -288.89132 49.646558 -82.753568 -833.56694 -330.05766 0 448900 -330.06253 -330.06253 -9.028718 -17.975691 -3.5952001 -5.5152624 -330.06253 0 449000 -330.06261 -330.06261 -0.27562862 -0.49389495 0.22570073 -0.55869165 -330.06261 0 449100 -330.06261 -330.06261 -0.22668479 -0.38962258 -0.43421564 0.14378385 -330.06261 0 449200 -330.06261 -330.06261 0.5128647 0.33450283 0.44845249 0.75563878 -330.06261 0 449300 -330.06261 -330.06261 0.00051517707 0.034993217 -0.028977391 -0.0044702954 -330.06261 0 449400 -330.06261 -330.06261 0.00093797834 0.00023699762 0.00077534416 0.0018015932 -330.06261 0 449500 -330.06261 -330.06261 -7.5448277e-08 2.1489742e-06 2.5897869e-06 -4.965106e-06 -330.06261 0 449551 -330.06261 -330.06261 4.7421381e-06 4.4382907e-06 4.8752218e-06 4.912902e-06 -330.06261 0 Loop time of 0.56626 on 1 procs for 717 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 = -330.057656987 -330.062606079 -330.062606079 Force two-norm initial, final = 1.07628 1.02079e-08 Force max component initial, final = 1.03398 6.09502e-09 Final line search alpha, max atom move = 1 6.09502e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46623 | 0.46623 | 0.46623 | 0.0 | 82.34 Neigh | 0.027394 | 0.027394 | 0.027394 | 0.0 | 4.84 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 3.19 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.11 Other | | 0.05378 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 449551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449551 -330.1246 -330.1246 -299.07893 68.491799 -79.856253 -885.87234 -330.1246 0 449600 -330.13023 -330.13023 17.246462 -3.8291546 2.171161 53.397379 -330.13023 0 449700 -330.13042 -330.13042 -2.6864026 -5.0831917 -4.1661713 1.1901552 -330.13042 0 449800 -330.13043 -330.13043 -0.81477926 -0.90382229 0.20364558 -1.7441611 -330.13043 0 449900 -330.13043 -330.13043 -0.62794245 -0.78364567 -0.95075708 -0.14942459 -330.13043 0 450000 -330.13043 -330.13043 -1.9059853e-05 -0.0060761759 0.00062033911 0.0053986573 -330.13043 0 450100 -330.13043 -330.13043 -0.00046345367 -0.00097452289 -0.00017527548 -0.00024056263 -330.13043 0 450200 -330.13043 -330.13043 -1.3181247e-06 -2.0116702e-06 4.3691939e-07 -2.3796234e-06 -330.13043 0 450300 -330.13043 -330.13043 -4.1898396e-07 -2.3035942e-07 -1.2494029e-07 -9.0165218e-07 -330.13043 0 450400 -330.13043 -330.13043 2.2997924e-09 1.249304e-09 6.7392096e-10 4.9761522e-09 -330.13043 0 450415 -330.13043 -330.13043 2.8261331e-09 -8.0601755e-10 2.1837466e-09 7.1006702e-09 -330.13043 0 Loop time of 0.668996 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.124602406 -330.13042723 -330.13042723 Force two-norm initial, final = 1.14492 1.00765e-11 Force max component initial, final = 1.09858 8.80735e-12 Final line search alpha, max atom move = 1 8.80735e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53763 | 0.53763 | 0.53763 | 0.0 | 80.36 Neigh | 0.048033 | 0.048033 | 0.048033 | 0.0 | 7.18 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 3.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.12 Other | | 0.06066 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 120 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 : 450415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450415 -330.19322 -330.19322 -293.93338 76.032397 -74.127443 -883.70511 -330.19322 0 450500 -330.19934 -330.19934 3.4984504 -0.77413081 3.0461451 8.2233368 -330.19934 0 450600 -330.19938 -330.19938 0.88123328 0.080505816 1.1373023 1.4258918 -330.19938 0 450700 -330.19938 -330.19938 0.1441098 -0.057687098 0.45438366 0.035632831 -330.19938 0 450800 -330.19938 -330.19938 -0.0049147554 -0.14011787 -0.011346788 0.1367204 -330.19938 0 450900 -330.19938 -330.19938 -0.071559536 -0.016755187 -0.050141355 -0.14778207 -330.19938 0 451000 -330.19938 -330.19938 -0.086677089 -0.025077972 -0.023657503 -0.21129579 -330.19938 0 451100 -330.19938 -330.19938 -0.013043128 -0.0089803001 -0.011880371 -0.018268711 -330.19938 0 451200 -330.19938 -330.19938 0.0030054168 0.0061395918 -0.0015443252 0.0044209837 -330.19938 0 451300 -330.19938 -330.19938 1.037198e-05 -8.8133429e-05 0.00028108289 -0.00016183352 -330.19938 0 451400 -330.19938 -330.19938 1.5633313e-06 2.3547907e-06 -1.8651777e-06 4.200381e-06 -330.19938 0 451433 -330.19938 -330.19938 1.1124677e-07 3.6025592e-06 -2.04732e-06 -1.2214988e-06 -330.19938 0 Loop time of 0.782175 on 1 procs for 1018 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 = -330.19322274 -330.199383577 -330.199383577 Force two-norm initial, final = 1.1439 5.59362e-09 Force max component initial, final = 1.09561 4.46413e-09 Final line search alpha, max atom move = 1 4.46413e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65634 | 0.65634 | 0.65634 | 0.0 | 83.91 Neigh | 0.02587 | 0.02587 | 0.02587 | 0.0 | 3.31 Comm | 0.024126 | 0.024126 | 0.024126 | 0.0 | 3.08 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.11 Other | | 0.07476 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 451433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451433 -330.25757 -330.25757 -273.72874 66.296387 -66.337818 -821.14479 -330.25757 0 451500 -330.26324 -330.26324 16.013524 8.1752118 12.915343 26.950019 -330.26324 0 451600 -330.26333 -330.26333 0.5042364 2.3534295 1.0434705 -1.8841908 -330.26333 0 451700 -330.26333 -330.26333 -0.092668399 -0.23788611 0.17103894 -0.21115803 -330.26333 0 451775 -330.26333 -330.26333 0.052479786 0.05902512 0.038601321 0.059812917 -330.26333 0 Loop time of 0.296939 on 1 procs for 342 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 = -330.257571316 -330.263328846 -330.263328846 Force two-norm initial, final = 1.06409 0.000132582 Force max component initial, final = 1.01779 7.41544e-05 Final line search alpha, max atom move = 1 7.41544e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22275 | 0.22275 | 0.22275 | 0.0 | 75.01 Neigh | 0.03786 | 0.03786 | 0.03786 | 0.0 | 12.75 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 3.52 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.11 Other | | 0.02552 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 451775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451775 -330.31043 -330.31043 -233.13637 41.465466 -55.711788 -685.16279 -330.31043 0 451800 -330.31459 -330.31459 -41.070116 -74.885599 14.726915 -63.051665 -330.31459 0 451900 -330.31487 -330.31487 2.9140083 6.3985364 -1.3632116 3.7067002 -330.31487 0 452000 -330.31487 -330.31487 3.0129959 1.1537406 4.1074105 3.7778367 -330.31487 0 452100 -330.31488 -330.31488 -1.2718782 -0.24285252 -1.8010957 -1.7716864 -330.31488 0 452200 -330.31488 -330.31488 -0.024395531 0.08454938 -0.040302621 -0.11743335 -330.31488 0 452300 -330.31488 -330.31488 0.0098382792 -0.02769932 -0.0046700869 0.061884245 -330.31488 0 452400 -330.31488 -330.31488 0.024916698 0.036185747 -0.072784259 0.11134861 -330.31488 0 452500 -330.31488 -330.31488 0.0041317086 0.0041486706 0.0043686553 0.0038778 -330.31488 0 452600 -330.31488 -330.31488 3.7365073e-05 -1.0971354e-05 4.5374216e-05 7.7692358e-05 -330.31488 0 452700 -330.31488 -330.31488 -7.9282383e-09 1.4329811e-07 -2.324e-07 6.5317176e-08 -330.31488 0 452782 -330.31488 -330.31488 -1.114083e-08 -9.0652853e-10 -8.8801219e-09 -2.3635838e-08 -330.31488 0 Loop time of 0.77508 on 1 procs for 1007 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 = -330.310433666 -330.314875765 -330.314875765 Force two-norm initial, final = 0.888315 4.34315e-11 Force max component initial, final = 0.84905 2.92957e-11 Final line search alpha, max atom move = 1 2.92957e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6399 | 0.6399 | 0.6399 | 0.0 | 82.56 Neigh | 0.036095 | 0.036095 | 0.036095 | 0.0 | 4.66 Comm | 0.024637 | 0.024637 | 0.024637 | 0.0 | 3.18 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.12 Other | | 0.07333 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 452782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452782 -330.34425 -330.34425 -157.73882 12.861829 -39.536827 -446.54145 -330.34425 0 452800 -330.34619 -330.34619 30.749861 25.147718 64.636969 2.4648958 -330.34619 0 452900 -330.34646 -330.34646 -41.171403 -1.4081116 -50.769937 -71.33616 -330.34646 0 453000 -330.34647 -330.34647 -0.32595922 -0.75618145 -0.17477492 -0.046921298 -330.34647 0 453100 -330.34647 -330.34647 -0.29686555 0.15036924 -0.62945838 -0.41150752 -330.34647 0 453200 -330.34647 -330.34647 0.023235467 -0.63209554 0.014317377 0.68748456 -330.34647 0 453300 -330.34647 -330.34647 -0.002412119 -0.0023709198 -0.0064388469 0.0015734097 -330.34647 0 453400 -330.34647 -330.34647 0.0010358532 0.00084881773 0.00066190507 0.0015968369 -330.34647 0 453500 -330.34647 -330.34647 1.7106464e-05 -1.340898e-06 -0.00010374662 0.00015640691 -330.34647 0 453600 -330.34647 -330.34647 1.3105008e-06 1.0700525e-06 1.3720321e-06 1.4894179e-06 -330.34647 0 453651 -330.34647 -330.34647 -2.7839327e-07 -3.7345293e-07 -1.9646312e-07 -2.6526375e-07 -330.34647 0 Loop time of 0.655304 on 1 procs for 869 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 = -330.344246357 -330.346469575 -330.346469575 Force two-norm initial, final = 0.580187 6.20102e-10 Force max component initial, final = 0.553239 4.62537e-10 Final line search alpha, max atom move = 1 4.62537e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54384 | 0.54384 | 0.54384 | 0.0 | 82.99 Neigh | 0.027223 | 0.027223 | 0.027223 | 0.0 | 4.15 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 3.17 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.0625 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 453651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453651 -330.35303 -330.35303 -22.804577 5.9757883 -11.156659 -63.23286 -330.35303 0 453700 -330.35328 -330.35328 -2.6279784 0.57426738 -7.2049569 -1.2532458 -330.35328 0 453800 -330.3533 -330.3533 1.0111293 -0.49454971 -0.76076748 4.2887051 -330.3533 0 453900 -330.3533 -330.3533 0.13652028 0.18202074 0.11820037 0.10933974 -330.3533 0 454000 -330.3533 -330.3533 -0.070162371 -0.097368494 -0.034742198 -0.078376422 -330.3533 0 454100 -330.3533 -330.3533 -0.00031947349 -0.00034763136 -0.00032673791 -0.00028405122 -330.3533 0 454200 -330.3533 -330.3533 -6.1645664e-08 1.3227577e-07 -2.2566267e-07 -9.1550086e-08 -330.3533 0 454220 -330.3533 -330.3533 -1.4640702e-08 -1.1883673e-07 -2.7010924e-08 1.0192555e-07 -330.3533 0 Loop time of 0.414688 on 1 procs for 569 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 = -330.353029892 -330.353304434 -330.353304434 Force two-norm initial, final = 0.098724 3.40829e-10 Force max component initial, final = 0.0783297 1.472e-10 Final line search alpha, max atom move = 1 1.472e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34292 | 0.34292 | 0.34292 | 0.0 | 82.69 Neigh | 0.019912 | 0.019912 | 0.019912 | 0.0 | 4.80 Comm | 0.013152 | 0.013152 | 0.013152 | 0.0 | 3.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.11 Other | | 0.03814 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 454220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454220 -330.33319 -330.33319 169.60477 22.79251 33.1596 452.8622 -330.33319 0 454300 -330.33488 -330.33488 -0.40419373 -2.5659103 -1.2252851 2.5786142 -330.33488 0 454400 -330.3349 -330.3349 0.394704 1.1925344 0.22478271 -0.23320511 -330.3349 0 454500 -330.3349 -330.3349 0.48797874 0.87881977 0.65737049 -0.072254053 -330.3349 0 454600 -330.3349 -330.3349 0.025949804 0.038369258 0.031026927 0.0084532265 -330.3349 0 454700 -330.3349 -330.3349 -0.0024739076 0.0039390812 -0.016774529 0.005413725 -330.3349 0 454775 -330.3349 -330.3349 0.00066049549 -0.0051191428 0.011463106 -0.0043624768 -330.3349 0 Loop time of 0.440549 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.333194309 -330.334903633 -330.334903633 Force two-norm initial, final = 0.586806 1.66891e-05 Force max component initial, final = 0.560968 1.42014e-05 Final line search alpha, max atom move = 1 1.42014e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35012 | 0.35012 | 0.35012 | 0.0 | 79.47 Neigh | 0.035025 | 0.035025 | 0.035025 | 0.0 | 7.95 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 3.31 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.11 Other | | 0.04021 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454775 -330.29026 -330.29026 271.83913 -11.054962 63.197911 763.37444 -330.29026 0 454800 -330.29433 -330.29433 7.145957 1.9447681 20.392794 -0.89969144 -330.29433 0 454900 -330.29455 -330.29455 -7.1984517 -3.9068339 -17.419046 -0.26947491 -330.29455 0 455000 -330.29456 -330.29456 0.70219249 0.055561483 0.45878069 1.5922353 -330.29456 0 455100 -330.29456 -330.29456 0.53665854 0.66190647 0.30771022 0.64035893 -330.29456 0 455200 -330.29456 -330.29456 0.15769801 0.3395331 0.21148634 -0.077925411 -330.29456 0 455300 -330.29456 -330.29456 0.080395524 0.019812401 0.18742064 0.033953532 -330.29456 0 455400 -330.29456 -330.29456 0.0084265668 0.0042541412 0.031352003 -0.010326444 -330.29456 0 455407 -330.29456 -330.29456 -0.076886833 -0.051711777 -0.037422902 -0.14152582 -330.29456 0 Loop time of 0.502826 on 1 procs for 632 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 = -330.290262547 -330.294559315 -330.294559315 Force two-norm initial, final = 0.987494 0.000193027 Force max component initial, final = 0.945728 0.000175299 Final line search alpha, max atom move = 1 0.000175299 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41088 | 0.41088 | 0.41088 | 0.0 | 81.71 Neigh | 0.028248 | 0.028248 | 0.028248 | 0.0 | 5.62 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 3.20 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.04684 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 455407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455407 -330.23308 -330.23308 313.03507 -55.619465 81.721959 913.00271 -330.23308 0 455500 -330.23889 -330.23889 0.012278648 -0.9332713 6.362946 -5.3928388 -330.23889 0 455600 -330.23893 -330.23893 1.3175732 -0.27976973 1.9608025 2.271687 -330.23893 0 455700 -330.23893 -330.23893 0.29067709 0.24357954 -0.056068497 0.68452021 -330.23893 0 455800 -330.23893 -330.23893 0.60308634 0.93556566 -0.01791121 0.89160457 -330.23893 0 455881 -330.23893 -330.23893 -0.053011699 -0.013949383 -0.012933732 -0.13215198 -330.23893 0 Loop time of 0.368427 on 1 procs for 474 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 = -330.233077572 -330.238929614 -330.238929614 Force two-norm initial, final = 1.1836 0.000165743 Force max component initial, final = 1.13132 0.000163715 Final line search alpha, max atom move = 1 0.000163715 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29354 | 0.29354 | 0.29354 | 0.0 | 79.67 Neigh | 0.028993 | 0.028993 | 0.028993 | 0.0 | 7.87 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 3.32 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.12 Other | | 0.03317 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 455881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455881 -330.16872 -330.16872 324.77659 -86.37085 92.916533 967.7841 -330.16872 0 455900 -330.17456 -330.17456 -12.009019 -15.86648 -23.197285 3.0367068 -330.17456 0 456000 -330.17504 -330.17504 4.0399754 3.257638 3.7676979 5.0945901 -330.17504 0 456100 -330.17506 -330.17506 -1.5761815 -1.1893762 0.38363594 -3.9228042 -330.17506 0 456200 -330.17506 -330.17506 -0.31815203 -0.052733752 0.21311374 -1.1148361 -330.17506 0 456300 -330.17506 -330.17506 -0.016883016 -0.0026593915 -0.052376769 0.0043871134 -330.17506 0 456400 -330.17506 -330.17506 0.020467282 0.0036629322 -0.03722031 0.094959224 -330.17506 0 456500 -330.17506 -330.17506 0.00019832773 0.0079353845 0.0031445869 -0.010484988 -330.17506 0 456600 -330.17506 -330.17506 -4.012815e-05 0.00090052437 0.00060402223 -0.001624931 -330.17506 0 456700 -330.17506 -330.17506 2.1094006e-06 3.2955175e-06 1.0004342e-06 2.0322502e-06 -330.17506 0 456799 -330.17506 -330.17506 -3.8954431e-09 -8.8349884e-09 1.4308887e-08 -1.7160228e-08 -330.17506 0 Loop time of 0.720705 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.168721302 -330.175061502 -330.175061502 Force two-norm initial, final = 1.25729 3.42259e-11 Force max component initial, final = 1.19945 2.12634e-11 Final line search alpha, max atom move = 1 2.12634e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59038 | 0.59038 | 0.59038 | 0.0 | 81.92 Neigh | 0.037441 | 0.037441 | 0.037441 | 0.0 | 5.20 Comm | 0.023119 | 0.023119 | 0.023119 | 0.0 | 3.21 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Other | | 0.06877 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 456799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456799 -330.13251 -330.13251 191.15746 53.069007 -6.1571492 526.56054 -330.13251 0 456800 -330.13262 -330.13262 -176.23244 -228.29986 -259.00164 -41.395815 -330.13262 0 456900 -330.13441 -330.13441 2.6409692 1.7826033 -18.891628 25.031932 -330.13441 0 457000 -330.13442 -330.13442 -0.0082051079 -0.14648114 -0.12581189 0.2476777 -330.13442 0 457100 -330.13442 -330.13442 0.0019607196 0.19030202 -0.14816438 -0.036255485 -330.13442 0 457200 -330.13442 -330.13442 0.0078736293 0.0086868206 0.0088869561 0.0060471113 -330.13442 0 457300 -330.13442 -330.13442 -3.4638896e-06 -0.00019664337 -7.4690415e-05 0.00026094212 -330.13442 0 457400 -330.13442 -330.13442 -1.9635729e-08 -8.8898842e-07 1.1846412e-06 -3.5455993e-07 -330.13442 0 Loop time of 0.48437 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 = -330.132510803 -330.134419156 -330.134419156 Force two-norm initial, final = 0.681948 1.89693e-09 Force max component initial, final = 0.652755 1.46885e-09 Final line search alpha, max atom move = 1 1.46885e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39213 | 0.39213 | 0.39213 | 0.0 | 80.96 Neigh | 0.029778 | 0.029778 | 0.029778 | 0.0 | 6.15 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 3.25 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.11 Other | | 0.04608 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457400 -330.05897 -330.05897 333.23936 -87.154788 81.686784 1005.1861 -330.05897 0 457500 -330.06543 -330.06543 3.5184106 2.9956583 2.3502287 5.2093447 -330.06543 0 457600 -330.06545 -330.06545 -0.038263421 0.24800263 0.059932855 -0.42272575 -330.06545 0 457700 -330.06545 -330.06545 -0.00290176 -0.048318164 -0.017456087 0.057068971 -330.06545 0 457800 -330.06545 -330.06545 -0.013369515 0.077582394 -0.034324824 -0.083366115 -330.06545 0 457880 -330.06545 -330.06545 -0.0015816113 -0.013117933 -0.0044036004 0.012776699 -330.06545 0 Loop time of 0.383964 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058973663 -330.065454619 -330.065454619 Force two-norm initial, final = 1.30238 2.34051e-05 Force max component initial, final = 1.24627 1.62719e-05 Final line search alpha, max atom move = 1 1.62719e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30555 | 0.30555 | 0.30555 | 0.0 | 79.58 Neigh | 0.030474 | 0.030474 | 0.030474 | 0.0 | 7.94 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 3.29 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.11 Other | | 0.03479 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 457880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457880 -329.99533 -329.99533 316.30833 -74.389961 84.965276 938.34967 -329.99533 0 457900 -330.00045 -330.00045 4.6240929 17.875769 -3.2646773 -0.73881297 -330.00045 0 458000 -330.00082 -330.00082 2.2047637 -5.9938065 15.432447 -2.8243497 -330.00082 0 458100 -330.00083 -330.00083 -0.83002821 -2.4673477 -0.058462131 0.035725195 -330.00083 0 458200 -330.00083 -330.00083 0.018823198 0.049492832 0.1413937 -0.13441694 -330.00083 0 458300 -330.00083 -330.00083 -0.00039765308 -0.00078445503 -0.0010883496 0.0006798454 -330.00083 0 458328 -330.00083 -330.00083 -8.4543395e-06 -0.0001606618 -9.7155801e-05 0.00023245458 -330.00083 0 Loop time of 0.363409 on 1 procs for 448 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 = -329.995330636 -330.000833426 -330.000833426 Force two-norm initial, final = 1.21494 9.8154e-07 Force max component initial, final = 1.16369 2.88232e-07 Final line search alpha, max atom move = 1 2.88232e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29055 | 0.29055 | 0.29055 | 0.0 | 79.95 Neigh | 0.027038 | 0.027038 | 0.027038 | 0.0 | 7.44 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 3.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.12 Other | | 0.03352 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458328 -329.93946 -329.93946 287.11783 -57.004971 82.751422 835.60705 -329.93946 0 458400 -329.9437 -329.9437 -3.26673 -4.0703521 -7.8945104 2.1646725 -329.9437 0 458500 -329.94374 -329.94374 -0.97163655 -2.3150858 -0.42442308 -0.17540082 -329.94374 0 458600 -329.94374 -329.94374 0.106856 0.11502981 0.25355521 -0.048017026 -329.94374 0 458700 -329.94374 -329.94374 0.49402022 0.61573642 0.3480938 0.51823044 -329.94374 0 458800 -329.94374 -329.94374 0.043580726 0.034525712 0.020832883 0.075383582 -329.94374 0 458900 -329.94374 -329.94374 0.016588538 0.047148139 0.041299234 -0.03868176 -329.94374 0 459000 -329.94374 -329.94374 0.00060846678 4.316878e-05 8.8994625e-05 0.0016932369 -329.94374 0 459100 -329.94374 -329.94374 -1.8326438e-06 -2.6625538e-06 -2.8401599e-06 4.7822353e-09 -329.94374 0 459200 -329.94374 -329.94374 7.2228779e-08 8.8286988e-08 4.4344377e-08 8.4054971e-08 -329.94374 0 459232 -329.94374 -329.94374 -9.1375574e-09 6.3858211e-09 -4.5110573e-08 1.131208e-08 -329.94374 0 Loop time of 0.696906 on 1 procs for 904 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 = -329.939463161 -329.943738938 -329.943738938 Force two-norm initial, final = 1.08099 5.83622e-11 Force max component initial, final = 1.03652 5.59687e-11 Final line search alpha, max atom move = 1 5.59687e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57788 | 0.57788 | 0.57788 | 0.0 | 82.92 Neigh | 0.03037 | 0.03037 | 0.03037 | 0.0 | 4.36 Comm | 0.021795 | 0.021795 | 0.021795 | 0.0 | 3.13 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.11 Other | | 0.0659 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 459232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459232 -329.89288 -329.89288 242.46175 -48.827321 72.480389 703.7322 -329.89288 0 459300 -329.89584 -329.89584 -2.4620915 2.5629057 -1.4111249 -8.5380552 -329.89584 0 459400 -329.89587 -329.89587 9.1729389 7.6780767 10.750127 9.0906127 -329.89587 0 459500 -329.89587 -329.89587 0.214645 0.57476769 -0.36498312 0.43415043 -329.89587 0 459600 -329.89587 -329.89587 0.00010570437 -0.11028969 0.036099321 0.074507484 -329.89587 0 459700 -329.89587 -329.89587 -0.096238579 -0.1223263 -0.062812677 -0.10357675 -329.89587 0 459800 -329.89587 -329.89587 0.0046643319 0.004391897 0.0043110368 0.005290062 -329.89587 0 459900 -329.89587 -329.89587 -0.0015383131 0.0023983186 9.7610578e-05 -0.0071108685 -329.89587 0 460000 -329.89587 -329.89587 -2.9796292e-07 -3.2177381e-09 -1.4072324e-07 -7.4994779e-07 -329.89587 0 460021 -329.89587 -329.89587 2.6323597e-08 4.0935662e-07 1.4920419e-07 -4.7959002e-07 -329.89587 0 Loop time of 0.659279 on 1 procs for 789 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.892882695 -329.895868819 -329.895868819 Force two-norm initial, final = 0.910055 1.22421e-09 Force max component initial, final = 0.873142 5.94989e-10 Final line search alpha, max atom move = 1 5.94989e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54117 | 0.54117 | 0.54117 | 0.0 | 82.09 Neigh | 0.033427 | 0.033427 | 0.033427 | 0.0 | 5.07 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 3.16 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.12 Other | | 0.06291 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 460021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460021 -329.85603 -329.85603 190.77716 -39.528215 56.851825 555.00788 -329.85603 0 460100 -329.85785 -329.85785 -10.015151 -12.040327 -8.211645 -9.7934814 -329.85785 0 460200 -329.85787 -329.85787 0.17279136 0.045356644 0.58135864 -0.10834122 -329.85787 0 460300 -329.85787 -329.85787 -0.13104208 -0.18244144 -0.29884349 0.08815869 -329.85787 0 460400 -329.85787 -329.85787 -0.00064717688 -0.0031988251 0.00042368004 0.0008336144 -329.85787 0 460500 -329.85787 -329.85787 3.9648765e-05 3.1319613e-05 5.1651785e-05 3.5974898e-05 -329.85787 0 460600 -329.85787 -329.85787 -7.2943658e-08 -7.3465282e-08 -2.7592655e-08 -1.1777304e-07 -329.85787 0 460669 -329.85787 -329.85787 1.5470024e-08 -7.3049065e-10 2.8875924e-08 1.8264639e-08 -329.85787 0 Loop time of 0.5034 on 1 procs for 648 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856033388 -329.857870664 -329.857870664 Force two-norm initial, final = 0.717224 4.53258e-11 Force max component initial, final = 0.688753 3.58398e-11 Final line search alpha, max atom move = 1 3.58398e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41858 | 0.41858 | 0.41858 | 0.0 | 83.15 Neigh | 0.020663 | 0.020663 | 0.020663 | 0.0 | 4.10 Comm | 0.015674 | 0.015674 | 0.015674 | 0.0 | 3.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.12 Other | | 0.04775 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460669 -329.82929 -329.82929 141.48308 -15.856749 40.196967 400.10903 -329.82929 0 460700 -329.83017 -329.83017 19.004127 22.160425 26.186014 8.6659416 -329.83017 0 460800 -329.83024 -329.83024 0.12332738 0.19460135 0.04415072 0.13123006 -329.83024 0 460900 -329.83024 -329.83024 0.10506282 0.15969666 -0.026190313 0.18168211 -329.83024 0 461000 -329.83024 -329.83024 0.11203088 0.33025794 0.077609486 -0.071774782 -329.83024 0 461100 -329.83024 -329.83024 -0.00050745666 -0.019841655 0.023325507 -0.0050062222 -329.83024 0 461200 -329.83024 -329.83024 1.0635528e-05 -0.00059350544 0.00016673811 0.00045867391 -329.83024 0 461237 -329.83024 -329.83024 -2.1996445e-05 -4.3918386e-05 -3.7657415e-05 1.5586465e-05 -329.83024 0 Loop time of 0.454348 on 1 procs for 568 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 = -329.829289603 -329.830239029 -329.830239029 Force two-norm initial, final = 0.515756 1.19438e-07 Force max component initial, final = 0.496607 5.45195e-08 Final line search alpha, max atom move = 1 5.45195e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37144 | 0.37144 | 0.37144 | 0.0 | 81.75 Neigh | 0.02569 | 0.02569 | 0.02569 | 0.0 | 5.65 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 3.17 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.12 Other | | 0.04216 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461237 -329.81338 -329.81338 90.538536 7.9423141 24.001487 239.67181 -329.81338 0 461300 -329.81372 -329.81372 13.436676 16.377914 13.01637 10.915743 -329.81372 0 461400 -329.81373 -329.81373 0.0038136306 -0.0062366282 -0.022006568 0.039684088 -329.81373 0 461500 -329.81373 -329.81373 -0.073918392 -0.051741343 -0.064101084 -0.10591275 -329.81373 0 461600 -329.81373 -329.81373 0.00032490438 0.020885383 -0.020116228 0.00020555822 -329.81373 0 461700 -329.81373 -329.81373 -4.4801166e-06 -2.6387874e-05 -2.6525961e-05 3.9473486e-05 -329.81373 0 461800 -329.81373 -329.81373 2.0827998e-07 2.998856e-07 1.0360704e-07 2.2134729e-07 -329.81373 0 461892 -329.81373 -329.81373 2.6379348e-08 2.3677338e-08 4.1915646e-08 1.354506e-08 -329.81373 0 Loop time of 0.503621 on 1 procs for 655 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 = -329.813384021 -329.813726941 -329.813726941 Force two-norm initial, final = 0.308696 6.25739e-11 Force max component initial, final = 0.297513 5.20359e-11 Final line search alpha, max atom move = 1 5.20359e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41967 | 0.41967 | 0.41967 | 0.0 | 83.33 Neigh | 0.019782 | 0.019782 | 0.019782 | 0.0 | 3.93 Comm | 0.015741 | 0.015741 | 0.015741 | 0.0 | 3.13 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.12 Other | | 0.0477 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461892 -329.80894 -329.80894 28.559146 6.8968015 7.8055018 70.975136 -329.80894 0 461900 -329.80897 -329.80897 57.884601 73.67764 71.118262 28.857901 -329.80897 0 462000 -329.80898 -329.80898 -1.2253407 -1.6666699 -0.96562713 -1.0437252 -329.80898 0 462100 -329.80898 -329.80898 0.12331357 1.3452222 0.20925659 -1.1845381 -329.80898 0 462200 -329.80898 -329.80898 -0.041073464 0.064257496 -0.0075014778 -0.17997641 -329.80898 0 462300 -329.80898 -329.80898 -0.00070118917 -0.00029492719 0.00077760057 -0.0025862409 -329.80898 0 462363 -329.80898 -329.80898 0.00015245205 -6.8723324e-05 0.00020637909 0.00031970038 -329.80898 0 Loop time of 0.347393 on 1 procs for 471 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 = -329.80894136 -329.808980976 -329.808980976 Force two-norm initial, final = 0.0925191 4.98532e-07 Force max component initial, final = 0.0881109 3.96886e-07 Final line search alpha, max atom move = 1 3.96886e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29634 | 0.29634 | 0.29634 | 0.0 | 85.30 Neigh | 0.0070837 | 0.0070837 | 0.0070837 | 0.0 | 2.04 Comm | 0.010598 | 0.010598 | 0.010598 | 0.0 | 3.05 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.12 Other | | 0.03287 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462363 -329.81604 -329.81604 -38.149343 -7.5996662 -8.4451664 -98.403196 -329.81604 0 462400 -329.81612 -329.81612 8.8162706 9.6323658 3.5850954 13.231351 -329.81612 0 462500 -329.81612 -329.81612 0.1043239 0.8377712 -0.44601496 -0.078784543 -329.81612 0 462600 -329.81612 -329.81612 0.52097288 0.35254953 1.262696 -0.052326931 -329.81612 0 462700 -329.81612 -329.81612 0.1089538 0.55261076 -0.23527088 0.0095215217 -329.81612 0 462800 -329.81612 -329.81612 0.0047496851 0.0035816806 0.012034102 -0.0013667275 -329.81612 0 462900 -329.81612 -329.81612 0.00029715393 0.0031768612 -0.000417972 -0.0018674275 -329.81612 0 463000 -329.81612 -329.81612 -0.0027310326 -0.0037270247 -0.00070441874 -0.0037616544 -329.81612 0 463100 -329.81612 -329.81612 -6.9799264e-05 -7.2162722e-05 -7.2669988e-05 -6.456508e-05 -329.81612 0 463200 -329.81612 -329.81612 6.4954635e-08 5.4263133e-08 -2.9889298e-07 4.3949376e-07 -329.81612 0 463205 -329.81612 -329.81612 -1.9735247e-08 -5.1963129e-08 8.1181699e-09 -1.5360781e-08 -329.81612 0 Loop time of 0.615244 on 1 procs for 842 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.816040148 -329.816123863 -329.816123863 Force two-norm initial, final = 0.128909 9.64257e-11 Force max component initial, final = 0.122164 6.45086e-11 Final line search alpha, max atom move = 1 6.45086e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53096 | 0.53096 | 0.53096 | 0.0 | 86.30 Neigh | 0.0055873 | 0.0055873 | 0.0055873 | 0.0 | 0.91 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.96 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.04 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.0595 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463205 -329.83424 -329.83424 -94.102155 -1.8177497 -24.148074 -256.34064 -329.83424 0 463300 -329.83469 -329.83469 -3.8532251 1.903823 -2.1948796 -11.268619 -329.83469 0 463400 -329.83469 -329.83469 0.95031939 1.934885 0.26179912 0.65427402 -329.83469 0 463500 -329.83469 -329.83469 0.74781155 1.005012 1.6111274 -0.37270479 -329.83469 0 463600 -329.83469 -329.83469 -0.016578876 0.056832279 -0.055812425 -0.050756481 -329.83469 0 463698 -329.83469 -329.83469 -0.00013112915 -8.0752587e-05 -0.00017952022 -0.00013311464 -329.83469 0 Loop time of 0.370063 on 1 procs for 493 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.834240799 -329.834693106 -329.834693106 Force two-norm initial, final = 0.331518 1.40877e-06 Force max component initial, final = 0.318227 3.65327e-07 Final line search alpha, max atom move = 1 3.65327e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31007 | 0.31007 | 0.31007 | 0.0 | 83.79 Neigh | 0.013864 | 0.013864 | 0.013864 | 0.0 | 3.75 Comm | 0.011419 | 0.011419 | 0.011419 | 0.0 | 3.09 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.11 Other | | 0.03423 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 463698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463698 -329.86278 -329.86278 -140.65969 20.773024 -39.761137 -402.99097 -329.86278 0 463700 -329.86288 -329.86288 -31.665546 -50.343102 -53.216847 8.5633131 -329.86288 0 463800 -329.86388 -329.86388 -0.78467492 0.12826064 -0.79951772 -1.6827677 -329.86388 0 463900 -329.86388 -329.86388 -0.92459901 -1.2104992 -0.81823152 -0.74506627 -329.86388 0 464000 -329.86388 -329.86388 -0.1129381 0.084262338 -0.20361826 -0.21945837 -329.86388 0 464100 -329.86388 -329.86388 -0.072097177 -0.10262247 -0.14608681 0.032417751 -329.86388 0 464200 -329.86388 -329.86388 0.017193791 -0.028237979 0.0094135127 0.07040584 -329.86388 0 464300 -329.86388 -329.86388 0.027559611 -0.00069625795 0.15862696 -0.075251871 -329.86388 0 464400 -329.86388 -329.86388 0.026932263 0.028570981 0.02336982 0.028855987 -329.86388 0 464500 -329.86388 -329.86388 0.006842044 0.0059882624 0.0093557888 0.0051820808 -329.86388 0 464511 -329.86388 -329.86388 -5.9305173e-06 0.00014936543 -0.00086286928 0.00069571229 -329.86388 0 Loop time of 0.616674 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.862784468 -329.863878595 -329.863878595 Force two-norm initial, final = 0.521067 1.8125e-06 Force max component initial, final = 0.50024 1.07097e-06 Final line search alpha, max atom move = 1 1.07097e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52128 | 0.52128 | 0.52128 | 0.0 | 84.53 Neigh | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.93 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 3.01 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.12 Other | | 0.05786 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 464511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464511 -329.90108 -329.90108 -188.85987 34.116034 -55.438903 -545.25675 -329.90108 0 464600 -329.90308 -329.90308 3.3458478 5.2871535 3.9285456 0.82184438 -329.90308 0 464700 -329.90309 -329.90309 0.45872315 0.22387871 1.0237225 0.12856823 -329.90309 0 464800 -329.90309 -329.90309 -0.19014201 -0.76280285 0.39408375 -0.20170692 -329.90309 0 464900 -329.90309 -329.90309 -0.26016748 -0.64500711 0.72619611 -0.86169144 -329.90309 0 465000 -329.90309 -329.90309 -0.001409084 -0.00095396784 -0.0014396121 -0.001833672 -329.90309 0 465100 -329.90309 -329.90309 -6.9903318e-05 -0.00015367419 -4.0800291e-05 -1.5235479e-05 -329.90309 0 465146 -329.90309 -329.90309 -2.4546381e-06 -1.7522641e-06 -3.1357585e-06 -2.4758915e-06 -329.90309 0 Loop time of 0.515877 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901084725 -329.903094777 -329.903094777 Force two-norm initial, final = 0.704948 6.23572e-09 Force max component initial, final = 0.676752 3.89137e-09 Final line search alpha, max atom move = 1 3.89137e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42266 | 0.42266 | 0.42266 | 0.0 | 81.93 Neigh | 0.028414 | 0.028414 | 0.028414 | 0.0 | 5.51 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 3.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.12 Other | | 0.04764 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465146 -329.94902 -329.94902 -239.17187 33.439512 -68.906515 -682.04859 -329.94902 0 465200 -329.95213 -329.95213 -65.187014 -29.493095 -87.920684 -78.147262 -329.95213 0 465300 -329.9522 -329.9522 0.97448657 0.83732158 1.5011626 0.58497556 -329.9522 0 465400 -329.9522 -329.9522 1.4807363 0.97480557 2.9882995 0.47910399 -329.9522 0 465500 -329.9522 -329.9522 -0.1097577 0.13367627 -0.073995788 -0.38895358 -329.9522 0 465600 -329.9522 -329.9522 0.0012003303 -0.0090851556 -0.042327221 0.055013368 -329.9522 0 465672 -329.9522 -329.9522 -0.00088677051 0.0091417545 0.0062253191 -0.018027385 -329.9522 0 Loop time of 0.408742 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 = -329.949020255 -329.95220349 -329.95220349 Force two-norm initial, final = 0.880516 2.68882e-05 Force max component initial, final = 0.84639 2.23732e-05 Final line search alpha, max atom move = 1 2.23732e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33549 | 0.33549 | 0.33549 | 0.0 | 82.08 Neigh | 0.022664 | 0.022664 | 0.022664 | 0.0 | 5.54 Comm | 0.013112 | 0.013112 | 0.013112 | 0.0 | 3.21 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.11 Other | | 0.03693 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 465672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465672 -330.00637 -330.00637 -279.30543 37.729815 -75.769007 -799.87708 -330.00637 0 465700 -330.01055 -330.01055 -26.675182 -5.5456218 -73.820428 -0.65949441 -330.01055 0 465800 -330.01082 -330.01082 -8.0977383 -10.12187 -11.57705 -2.5942947 -330.01082 0 465900 -330.01083 -330.01083 -2.5653411 -2.6779931 -3.6780205 -1.3400095 -330.01083 0 466000 -330.01083 -330.01083 -1.6793998 -2.7535447 -1.1136772 -1.1709775 -330.01083 0 466100 -330.01084 -330.01084 0.018453144 0.060512091 0.023761442 -0.0289141 -330.01084 0 466200 -330.01084 -330.01084 0.016991067 0.087309835 0.0071433271 -0.043479961 -330.01084 0 466300 -330.01084 -330.01084 0.0010366951 0.0040160403 -0.00082307435 -8.2880523e-05 -330.01084 0 466400 -330.01084 -330.01084 0.00013228308 0.0001579671 0.00014821673 9.0665427e-05 -330.01084 0 466500 -330.01084 -330.01084 1.7643607e-07 -6.3381817e-07 8.6690669e-07 2.9621968e-07 -330.01084 0 466584 -330.01084 -330.01084 -4.2938866e-08 -2.7519795e-08 -5.4613199e-08 -4.6683604e-08 -330.01084 0 Loop time of 0.700925 on 1 procs for 912 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.0063716 -330.0108354 -330.0108354 Force two-norm initial, final = 1.03155 9.558e-11 Force max component initial, final = 0.992395 6.77414e-11 Final line search alpha, max atom move = 1 6.77414e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5688 | 0.5688 | 0.5688 | 0.0 | 81.15 Neigh | 0.045732 | 0.045732 | 0.045732 | 0.0 | 6.52 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 3.20 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.11 Other | | 0.06302 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 116 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 : 466584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466584 -330.07174 -330.07174 -300.1799 54.811318 -74.773536 -880.57747 -330.07174 0 466600 -330.07669 -330.07669 3.138364 22.759169 14.604074 -27.948151 -330.07669 0 466700 -330.07731 -330.07731 -2.2704471 -19.258971 -1.9188986 14.366528 -330.07731 0 466800 -330.07733 -330.07733 -0.057899931 -0.061702675 -0.089366564 -0.022630554 -330.07733 0 466900 -330.07733 -330.07733 -0.15942744 -0.10906807 -0.17578981 -0.19342444 -330.07733 0 467000 -330.07733 -330.07733 -0.004298325 -0.028554134 -0.063299782 0.078958941 -330.07733 0 467100 -330.07733 -330.07733 0.00041759576 -0.0014915981 0.0004984415 0.0022459439 -330.07733 0 467143 -330.07733 -330.07733 -2.9935706e-05 -0.00029138309 -0.00030020305 0.00050177902 -330.07733 0 Loop time of 0.449169 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.071743377 -330.077330509 -330.077330509 Force two-norm initial, final = 1.13584 8.19852e-07 Force max component initial, final = 1.09224 6.22502e-07 Final line search alpha, max atom move = 1 6.22502e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3557 | 0.3557 | 0.3557 | 0.0 | 79.19 Neigh | 0.039404 | 0.039404 | 0.039404 | 0.0 | 8.77 Comm | 0.014562 | 0.014562 | 0.014562 | 0.0 | 3.24 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.11 Other | | 0.03888 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467143 -330.14192 -330.14192 -303.64954 69.969591 -69.578735 -911.33946 -330.14192 0 467200 -330.14809 -330.14809 15.137783 14.44979 37.369682 -6.4061231 -330.14809 0 467300 -330.14821 -330.14821 0.28892763 2.689838 -0.75176696 -1.0712882 -330.14821 0 467400 -330.14822 -330.14822 0.70921791 -0.022891244 1.0525551 1.0979898 -330.14822 0 467500 -330.14822 -330.14822 -0.1750549 -0.59856842 -0.82567754 0.89908127 -330.14822 0 467600 -330.14822 -330.14822 0.054440829 0.05482437 0.083103346 0.02539477 -330.14822 0 467700 -330.14822 -330.14822 -0.0087179343 -0.040152843 -0.011513009 0.025512049 -330.14822 0 467800 -330.14822 -330.14822 0.00196677 0.0025794366 0.00098260943 0.0023382638 -330.14822 0 467900 -330.14822 -330.14822 -3.3397264e-08 1.02787e-06 1.7180026e-06 -2.8460643e-06 -330.14822 0 468000 -330.14822 -330.14822 4.7551312e-09 1.3363959e-08 2.630529e-09 -1.7290949e-09 -330.14822 0 468084 -330.14822 -330.14822 -2.6712295e-09 -2.2081181e-09 -3.0181256e-09 -2.7874449e-09 -330.14822 0 Loop time of 0.698555 on 1 procs for 941 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 = -330.141919789 -330.148215801 -330.148215801 Force two-norm initial, final = 1.17712 6.48316e-12 Force max component initial, final = 1.1301 3.74172e-12 Final line search alpha, max atom move = 1 3.74172e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5821 | 0.5821 | 0.5821 | 0.0 | 83.33 Neigh | 0.030954 | 0.030954 | 0.030954 | 0.0 | 4.43 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 3.07 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.11 Other | | 0.0631 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 468084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468084 -330.2119 -330.2119 -293.53516 69.106726 -63.337147 -886.37507 -330.2119 0 468100 -330.2176 -330.2176 32.640377 17.75454 35.268661 44.897932 -330.2176 0 468200 -330.21828 -330.21828 -0.064369074 -2.275026 1.0385894 1.0433294 -330.21828 0 468300 -330.21828 -330.21828 0.17421458 0.53471429 -0.75382767 0.74175711 -330.21828 0 468400 -330.21828 -330.21828 -0.0085340475 0.0017931118 0.020632018 -0.048027272 -330.21828 0 468500 -330.21828 -330.21828 0.012009242 0.011364286 0.0091949867 0.015468454 -330.21828 0 468600 -330.21828 -330.21828 1.5048165e-06 1.5689697e-06 7.725976e-07 2.1728822e-06 -330.21828 0 468683 -330.21828 -330.21828 2.6566801e-09 1.6032434e-08 5.6399522e-09 -1.3702346e-08 -330.21828 0 Loop time of 0.462249 on 1 procs for 599 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 = -330.211899223 -330.218284264 -330.218284264 Force two-norm initial, final = 1.14651 3.28525e-11 Force max component initial, final = 1.09886 1.98655e-11 Final line search alpha, max atom move = 1 1.98655e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37802 | 0.37802 | 0.37802 | 0.0 | 81.78 Neigh | 0.02789 | 0.02789 | 0.02789 | 0.0 | 6.03 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 3.12 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.12 Other | | 0.04126 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 468683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468683 -330.27519 -330.27519 -268.85127 49.17223 -56.322909 -799.40314 -330.27519 0 468700 -330.28024 -330.28024 -15.161596 -29.399044 46.970656 -63.0564 -330.28024 0 468800 -330.28084 -330.28084 -2.6433433 1.9840895 -1.7363121 -8.1778074 -330.28084 0 468900 -330.28085 -330.28085 1.4745746 1.1301194 1.4070766 1.8865278 -330.28085 0 469000 -330.28085 -330.28085 -0.06294041 -0.27472598 -0.21129581 0.29720056 -330.28085 0 469100 -330.28085 -330.28085 0.048612052 0.094167203 0.065129485 -0.013460531 -330.28085 0 469200 -330.28085 -330.28085 -0.00013143895 -0.00062047444 0.00056347623 -0.00033731864 -330.28085 0 469300 -330.28085 -330.28085 3.766068e-05 3.0528753e-05 2.7248729e-05 5.5204558e-05 -330.28085 0 469400 -330.28085 -330.28085 1.5459445e-06 5.5911129e-06 5.5661919e-06 -6.5194712e-06 -330.28085 0 469468 -330.28085 -330.28085 5.6903402e-12 3.4974005e-09 -1.797399e-09 -1.6829305e-09 -330.28085 0 Loop time of 0.641904 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275185277 -330.280850384 -330.280850384 Force two-norm initial, final = 1.03471 1.19838e-11 Force max component initial, final = 0.990791 4.33258e-12 Final line search alpha, max atom move = 1 4.33258e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52898 | 0.52898 | 0.52898 | 0.0 | 82.41 Neigh | 0.032191 | 0.032191 | 0.032191 | 0.0 | 5.01 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 3.13 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.13 Other | | 0.05968 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 469468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469468 -330.32431 -330.32431 -220.58737 16.264321 -46.656199 -631.37024 -330.32431 0 469500 -330.32806 -330.32806 -13.524552 3.3980509 -12.35661 -31.615098 -330.32806 0 469600 -330.32828 -330.32828 13.144037 23.005311 12.76891 3.6578899 -330.32828 0 469700 -330.32828 -330.32828 0.36147926 0.35062002 -0.037390521 0.77120827 -330.32828 0 469800 -330.32828 -330.32828 -0.023163571 0.0026442022 -0.21836058 0.14622566 -330.32828 0 469900 -330.32828 -330.32828 0.014576823 0.031737678 0.010454411 0.0015383805 -330.32828 0 470000 -330.32828 -330.32828 -6.0093164e-05 0.00010966825 0.00015568807 -0.00044563582 -330.32828 0 470100 -330.32828 -330.32828 8.4524527e-05 0.00012623209 -0.00012511293 0.00025245442 -330.32828 0 470200 -330.32828 -330.32828 1.1134022e-05 9.9755172e-06 9.8000557e-06 1.3626494e-05 -330.32828 0 470275 -330.32828 -330.32828 3.9852547e-08 1.4988491e-08 1.7425479e-08 8.714367e-08 -330.32828 0 Loop time of 0.6334 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324309478 -330.328281074 -330.328281074 Force two-norm initial, final = 0.817738 1.15508e-10 Force max component initial, final = 0.78235 1.08003e-10 Final line search alpha, max atom move = 1 1.08003e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51925 | 0.51925 | 0.51925 | 0.0 | 81.98 Neigh | 0.035317 | 0.035317 | 0.035317 | 0.0 | 5.58 Comm | 0.019992 | 0.019992 | 0.019992 | 0.0 | 3.16 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.11 Other | | 0.058 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 470275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470275 -330.35208 -330.35208 -130.85514 -11.974922 -29.399053 -351.19143 -330.35208 0 470300 -330.35344 -330.35344 -10.789963 -16.675243 -28.456443 12.761798 -330.35344 0 470400 -330.35357 -330.35357 -0.27994489 -4.198832 3.652784 -0.29378662 -330.35357 0 470500 -330.35358 -330.35358 0.17122225 0.33882126 0.4850225 -0.31017702 -330.35358 0 470600 -330.35358 -330.35358 0.0077622409 -0.094235272 0.094383346 0.023138649 -330.35358 0 470700 -330.35358 -330.35358 -0.00012414883 -0.00024871834 -0.00010959731 -1.4130831e-05 -330.35358 0 470763 -330.35358 -330.35358 4.5462243e-05 0.00012160746 5.8069106e-05 -4.3289842e-05 -330.35358 0 Loop time of 0.414326 on 1 procs for 488 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 = -330.352076092 -330.353581319 -330.353581319 Force two-norm initial, final = 0.457384 2.02099e-07 Force max component initial, final = 0.435085 1.5062e-07 Final line search alpha, max atom move = 1 1.5062e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3233 | 0.3233 | 0.3233 | 0.0 | 78.03 Neigh | 0.04035 | 0.04035 | 0.04035 | 0.0 | 9.74 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 3.32 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.11 Other | | 0.03636 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 470763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470763 -330.35328 -330.35328 33.124919 -4.6883964 6.842332 97.22082 -330.35328 0 470800 -330.35355 -330.35355 -1.953077 4.0643108 -5.1902842 -4.7332577 -330.35355 0 470900 -330.35357 -330.35357 1.8629009 -0.48934251 3.198382 2.8796631 -330.35357 0 471000 -330.35357 -330.35357 1.6397034 3.7246712 0.3132865 0.88115237 -330.35357 0 471100 -330.35357 -330.35357 0.79582276 -0.51770656 1.49856 1.4066148 -330.35357 0 471200 -330.35358 -330.35358 -1.4467311 -2.9305171 0.26117746 -1.6708537 -330.35358 0 471300 -330.35358 -330.35358 -0.023270884 0.092587566 -0.030169113 -0.1322311 -330.35358 0 471400 -330.35358 -330.35358 -0.017862811 -0.030620744 0.0068156297 -0.029783318 -330.35358 0 471500 -330.35358 -330.35358 -0.00018722435 -0.0027664992 -0.0022701077 0.0044749338 -330.35358 0 471600 -330.35358 -330.35358 0.00048786387 0.00028473819 0.00033224153 0.0008466119 -330.35358 0 471700 -330.35358 -330.35358 -1.6882384e-05 -1.453209e-05 -1.9437154e-05 -1.6677907e-05 -330.35358 0 471800 -330.35358 -330.35358 8.6067746e-08 9.9211903e-08 1.384939e-07 2.0497432e-08 -330.35358 0 471900 -330.35358 -330.35358 2.3916724e-09 3.9794094e-09 9.8581006e-10 2.2097978e-09 -330.35358 0 471940 -330.35358 -330.35358 2.5563111e-10 -5.7476319e-10 8.0937264e-10 5.3228388e-10 -330.35358 0 Loop time of 0.871157 on 1 procs for 1177 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 = -330.353282768 -330.353576901 -330.353576901 Force two-norm initial, final = 0.137379 2.19243e-12 Force max component initial, final = 0.120429 1.00261e-12 Final line search alpha, max atom move = 1 1.00261e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74092 | 0.74092 | 0.74092 | 0.0 | 85.05 Neigh | 0.021593 | 0.021593 | 0.021593 | 0.0 | 2.48 Comm | 0.026048 | 0.026048 | 0.026048 | 0.0 | 2.99 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.12 Other | | 0.08137 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 471940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471940 -330.32653 -330.32653 203.02797 -2.0834731 52.488594 558.67879 -330.32653 0 472000 -330.32892 -330.32892 -3.6146089 -5.4420669 5.0440792 -10.445839 -330.32892 0 472100 -330.32898 -330.32898 1.5677626 1.3178946 2.7466027 0.63879051 -330.32898 0 472200 -330.32898 -330.32898 -0.13042767 1.078919 -1.221372 -0.24883001 -330.32898 0 472300 -330.32898 -330.32898 0.21191376 0.21897294 0.21005575 0.20671259 -330.32898 0 472396 -330.32898 -330.32898 -0.0328737 -0.051841568 -0.024573498 -0.022206035 -330.32898 0 Loop time of 0.377098 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.32652505 -330.328983259 -330.328983259 Force two-norm initial, final = 0.723561 7.68247e-05 Force max component initial, final = 0.692062 6.42388e-05 Final line search alpha, max atom move = 1 6.42388e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29688 | 0.29688 | 0.29688 | 0.0 | 78.73 Neigh | 0.034194 | 0.034194 | 0.034194 | 0.0 | 9.07 Comm | 0.012377 | 0.012377 | 0.012377 | 0.0 | 3.28 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.11 Other | | 0.03317 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 472396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472396 -330.27981 -330.27981 280.55959 -40.141443 81.142422 800.67778 -330.27981 0 472400 -330.28099 -330.28099 -245.39758 -482.89256 -693.83775 440.53759 -330.28099 0 472500 -330.28445 -330.28445 -2.7548217 -5.5529807 -0.31235548 -2.3991289 -330.28445 0 472600 -330.28447 -330.28447 -0.18224391 -0.55948691 0.11008781 -0.097332633 -330.28447 0 472700 -330.28447 -330.28447 -0.018869865 -0.017613166 -0.050436711 0.011440283 -330.28447 0 472800 -330.28447 -330.28447 -0.0013642856 -0.033025635 0.029478141 -0.00054536234 -330.28447 0 472900 -330.28447 -330.28447 -4.5203115e-06 9.9284965e-06 -1.6335326e-05 -7.1541055e-06 -330.28447 0 473000 -330.28447 -330.28447 -5.0660616e-07 -4.6775249e-07 -5.9599727e-07 -4.5606872e-07 -330.28447 0 473100 -330.28447 -330.28447 2.8483098e-09 -3.838142e-08 3.1506445e-08 1.5419905e-08 -330.28447 0 473200 -330.28447 -330.28447 6.3976639e-09 4.5800186e-09 4.2737806e-09 1.0339193e-08 -330.28447 0 473218 -330.28447 -330.28447 -4.0015445e-09 -6.4407017e-09 -7.0081343e-09 1.4442025e-09 -330.28447 0 Loop time of 0.602894 on 1 procs for 822 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279805623 -330.284471882 -330.284471882 Force two-norm initial, final = 1.03866 1.25266e-11 Force max component initial, final = 0.991985 8.68394e-12 Final line search alpha, max atom move = 1 8.68394e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50786 | 0.50786 | 0.50786 | 0.0 | 84.24 Neigh | 0.021029 | 0.021029 | 0.021029 | 0.0 | 3.49 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 3.01 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.12 Other | | 0.05496 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 473218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473218 -330.22129 -330.22129 311.20437 -76.936813 98.330035 912.2199 -330.22129 0 473300 -330.22705 -330.22705 5.7922911 5.5665702 6.0870113 5.7232919 -330.22705 0 473400 -330.22709 -330.22709 0.35464092 0.36940292 0.36684359 0.32767624 -330.22709 0 473500 -330.22709 -330.22709 -0.0044309284 -0.0058135743 0.037638319 -0.04511753 -330.22709 0 473600 -330.22709 -330.22709 -0.0012308869 -0.0019358025 -0.0013414178 -0.00041544033 -330.22709 0 473700 -330.22709 -330.22709 -1.4797349e-06 -1.4266624e-05 -3.6579957e-07 1.0193218e-05 -330.22709 0 473800 -330.22709 -330.22709 2.3428564e-07 2.2733097e-07 1.062376e-07 3.6928834e-07 -330.22709 0 473806 -330.22709 -330.22709 3.3229217e-08 6.8130091e-08 1.975591e-08 1.1801651e-08 -330.22709 0 Loop time of 0.431721 on 1 procs for 588 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.221293046 -330.227094268 -330.227094268 Force two-norm initial, final = 1.18645 1.00866e-10 Force max component initial, final = 1.1304 8.44656e-11 Final line search alpha, max atom move = 1 8.44656e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.355 | 0.355 | 0.355 | 0.0 | 82.23 Neigh | 0.023887 | 0.023887 | 0.023887 | 0.0 | 5.53 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 3.11 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.13 Other | | 0.03871 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 65 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 : 473806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473806 -330.15764 -330.15764 316.51229 -98.260911 106.39088 941.40691 -330.15764 0 473900 -330.16359 -330.16359 0.70866991 2.0943409 1.2580655 -1.2263967 -330.16359 0 474000 -330.16361 -330.16361 -0.084456994 -0.65435793 1.5283362 -1.1273492 -330.16361 0 474100 -330.16362 -330.16362 0.031322339 -0.026099542 0.20032966 -0.080263099 -330.16362 0 474200 -330.16362 -330.16362 -0.13666579 -0.084388832 -0.17929122 -0.14631732 -330.16362 0 474300 -330.16362 -330.16362 -0.0055212579 0.018561442 -0.049330776 0.01420556 -330.16362 0 474400 -330.16362 -330.16362 -1.2458276e-05 -1.363101e-05 -2.3784602e-05 4.078274e-08 -330.16362 0 474424 -330.16362 -330.16362 -2.53878e-05 -7.7171798e-05 8.2941337e-06 -7.2857366e-06 -330.16362 0 Loop time of 0.488201 on 1 procs for 618 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.157644951 -330.163615651 -330.163615651 Force two-norm initial, final = 1.22657 1.07009e-07 Force max component initial, final = 1.16681 9.56955e-08 Final line search alpha, max atom move = 1 9.56955e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39838 | 0.39838 | 0.39838 | 0.0 | 81.60 Neigh | 0.02924 | 0.02924 | 0.02924 | 0.0 | 5.99 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 3.15 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.11 Other | | 0.04456 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 474424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474424 -330.09424 -330.09424 307.53962 -98.913228 107.95544 913.57666 -330.09424 0 474500 -330.09963 -330.09963 -8.8719641 -18.196651 -12.114023 3.6947811 -330.09963 0 474600 -330.0997 -330.0997 -0.45479646 -0.17975252 -0.74383419 -0.44080267 -330.0997 0 474700 -330.0997 -330.0997 -0.25955752 -0.19624873 -0.10761347 -0.47481035 -330.0997 0 474800 -330.0997 -330.0997 0.00028827414 -0.00022363906 0.0012779891 -0.00018952765 -330.0997 0 474900 -330.0997 -330.0997 -2.5813113e-06 -3.5365881e-06 -1.4326607e-06 -2.7746849e-06 -330.0997 0 475000 -330.0997 -330.0997 -5.227533e-07 -7.4774867e-07 -5.1506072e-07 -3.054505e-07 -330.0997 0 475060 -330.0997 -330.0997 1.7789784e-09 2.1037882e-09 1.4110201e-09 1.822127e-09 -330.0997 0 Loop time of 0.479635 on 1 procs for 636 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 = -330.094241185 -330.099702795 -330.099702795 Force two-norm initial, final = 1.19055 4.34733e-12 Force max component initial, final = 1.13257 2.60926e-12 Final line search alpha, max atom move = 1 2.60926e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38915 | 0.38915 | 0.38915 | 0.0 | 81.14 Neigh | 0.032165 | 0.032165 | 0.032165 | 0.0 | 6.71 Comm | 0.0154 | 0.0154 | 0.0154 | 0.0 | 3.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.11 Other | | 0.0423 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 475060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475060 -330.0353 -330.0353 289.00931 -81.116192 104.80499 843.33914 -330.0353 0 475100 -330.03966 -330.03966 5.0408751 1.927811 3.8330883 9.3617259 -330.03966 0 475200 -330.03984 -330.03984 -0.55171674 3.3176252 -7.8591575 2.8863821 -330.03984 0 475300 -330.03984 -330.03984 0.36181157 0.81507318 1.0181689 -0.74780742 -330.03984 0 475400 -330.03984 -330.03984 -0.92407529 -0.62220948 -0.60805198 -1.5419644 -330.03984 0 475482 -330.03984 -330.03984 -0.041128766 -0.02650629 -0.030056996 -0.066823013 -330.03984 0 Loop time of 0.311036 on 1 procs for 422 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 = -330.035297525 -330.039844369 -330.039844369 Force two-norm initial, final = 1.09768 0.000116696 Force max component initial, final = 1.04573 8.2848e-05 Final line search alpha, max atom move = 1 8.2848e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2462 | 0.2462 | 0.2462 | 0.0 | 79.15 Neigh | 0.027959 | 0.027959 | 0.027959 | 0.0 | 8.99 Comm | 0.01022 | 0.01022 | 0.01022 | 0.0 | 3.29 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.11 Other | | 0.02626 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 475482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475482 -329.98383 -329.98383 258.41027 -59.315726 95.508837 739.03769 -329.98383 0 475500 -329.98704 -329.98704 -10.711692 0.11839813 -8.0945437 -24.158929 -329.98704 0 475600 -329.98726 -329.98726 -2.0694656 -2.9483246 -4.9902947 1.7302226 -329.98726 0 475700 -329.98726 -329.98726 0.40533461 0.18133032 0.13861326 0.89606025 -329.98726 0 475800 -329.98726 -329.98726 0.11907829 0.093797223 -0.18803888 0.45147653 -329.98726 0 475900 -329.98726 -329.98726 -0.014703669 -0.079004088 -0.044322704 0.079215784 -329.98726 0 476000 -329.98726 -329.98726 -0.00032485784 0.00024874333 -0.0035831955 0.0023598786 -329.98726 0 476100 -329.98726 -329.98726 -0.00045789867 -0.0005798892 -0.00062415069 -0.00016965611 -329.98726 0 476200 -329.98726 -329.98726 -1.1766181e-05 -1.8584689e-05 -1.8042775e-05 1.328922e-06 -329.98726 0 476274 -329.98726 -329.98726 3.3035418e-08 -9.4608416e-08 1.4958717e-07 4.4127502e-08 -329.98726 0 Loop time of 0.624149 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 = -329.983829351 -329.987261335 -329.987261335 Force two-norm initial, final = 0.960511 2.68468e-10 Force max component initial, final = 0.916596 1.8556e-10 Final line search alpha, max atom move = 1 1.8556e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51353 | 0.51353 | 0.51353 | 0.0 | 82.28 Neigh | 0.032131 | 0.032131 | 0.032131 | 0.0 | 5.15 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 3.15 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.12 Other | | 0.0579 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 83 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 : 476274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476274 -329.94149 -329.94149 214.29501 -45.002797 79.037174 608.85064 -329.94149 0 476300 -329.94365 -329.94365 15.986187 18.402143 10.891296 18.665121 -329.94365 0 476400 -329.94378 -329.94378 0.82571785 -5.9972458 6.8883586 1.5860407 -329.94378 0 476500 -329.94379 -329.94379 -0.44330131 -0.53746763 -1.7827453 0.99030902 -329.94379 0 476600 -329.94379 -329.94379 -0.15703846 -0.30550524 -0.17062971 0.0050195543 -329.94379 0 476700 -329.94379 -329.94379 0.057433624 0.049193852 0.073484294 0.049622728 -329.94379 0 476800 -329.94379 -329.94379 0.00069347847 0.0064294249 0.0009249365 -0.005273926 -329.94379 0 476813 -329.94379 -329.94379 -0.0012036846 -0.0012301299 -0.00083328276 -0.001547641 -329.94379 0 Loop time of 0.41224 on 1 procs for 539 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 = -329.941488722 -329.943785407 -329.943785407 Force two-norm initial, final = 0.790346 3.1647e-06 Force max component initial, final = 0.755286 1.91972e-06 Final line search alpha, max atom move = 1 1.91972e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33352 | 0.33352 | 0.33352 | 0.0 | 80.90 Neigh | 0.02807 | 0.02807 | 0.02807 | 0.0 | 6.81 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 3.22 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.11 Other | | 0.03682 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 476813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476813 -329.90899 -329.90899 165.0726 -28.101095 58.655856 464.66304 -329.90899 0 476900 -329.91029 -329.91029 13.894456 26.457787 -11.272096 26.497677 -329.91029 0 477000 -329.91031 -329.91031 0.09575362 0.17508187 -0.11276509 0.22494408 -329.91031 0 477100 -329.91031 -329.91031 0.15436563 0.026648175 0.039153049 0.39729566 -329.91031 0 477200 -329.91031 -329.91031 0.4080924 0.47923947 0.32576786 0.41926988 -329.91031 0 477300 -329.91031 -329.91031 0.012623756 0.023690328 0.0072604785 0.0069204604 -329.91031 0 477400 -329.91031 -329.91031 -0.00061734795 -0.0014386967 0.0017360623 -0.0021494094 -329.91031 0 477500 -329.91031 -329.91031 -4.6890167e-05 -2.4285715e-05 -0.00011443582 -1.9489654e-06 -329.91031 0 477552 -329.91031 -329.91031 -6.8757972e-08 -4.7375849e-09 -1.865484e-07 -1.4987928e-08 -329.91031 0 Loop time of 0.539797 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 = -329.90898504 -329.910307725 -329.910307725 Force two-norm initial, final = 0.601866 9.01001e-10 Force max component initial, final = 0.576521 2.31487e-10 Final line search alpha, max atom move = 1 2.31487e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44435 | 0.44435 | 0.44435 | 0.0 | 82.32 Neigh | 0.029912 | 0.029912 | 0.029912 | 0.0 | 5.54 Comm | 0.016858 | 0.016858 | 0.016858 | 0.0 | 3.12 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.12 Other | | 0.04794 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 477552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477552 -329.88699 -329.88699 116.40004 -3.2706595 38.314129 314.15666 -329.88699 0 477600 -329.88757 -329.88757 6.5903253 6.7661357 7.7527951 5.2520452 -329.88757 0 477700 -329.88759 -329.88759 1.8485624 -1.1008482 2.5979565 4.048579 -329.88759 0 477800 -329.88759 -329.88759 0.067255661 0.31722271 -0.23548143 0.1200257 -329.88759 0 477900 -329.88759 -329.88759 0.15757485 -0.09253515 -0.092701464 0.65796118 -329.88759 0 478000 -329.88759 -329.88759 0.10376709 -0.058515265 0.20407064 0.1657459 -329.88759 0 478087 -329.88759 -329.88759 -0.0040638356 -0.0025687886 -0.0051433048 -0.0044794135 -329.88759 0 Loop time of 0.385908 on 1 procs for 535 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 = -329.886992844 -329.887591457 -329.887591457 Force two-norm initial, final = 0.405602 2.189e-05 Force max component initial, final = 0.389838 6.38302e-06 Final line search alpha, max atom move = 1 6.38302e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31935 | 0.31935 | 0.31935 | 0.0 | 82.75 Neigh | 0.019342 | 0.019342 | 0.019342 | 0.0 | 5.01 Comm | 0.01199 | 0.01199 | 0.01199 | 0.0 | 3.11 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.11 Other | | 0.0347 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 478087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478087 -329.8763 -329.8763 61.163617 9.0651786 18.7633 155.66237 -329.8763 0 478100 -329.87642 -329.87642 8.8549617 7.0577533 10.876436 8.630696 -329.87642 0 478200 -329.87644 -329.87644 -0.20373233 -0.42538955 0.14960138 -0.33540883 -329.87644 0 478300 -329.87644 -329.87644 -0.30746886 -0.76834481 -0.44186716 0.28780538 -329.87644 0 478400 -329.87644 -329.87644 -0.088775363 -0.029846917 -0.19594545 -0.040533724 -329.87644 0 478500 -329.87644 -329.87644 -0.016030211 -0.013666398 -0.019767877 -0.014656357 -329.87644 0 478600 -329.87644 -329.87644 -2.738143e-06 -2.3624846e-05 -1.567036e-05 3.1080776e-05 -329.87644 0 478700 -329.87644 -329.87644 -3.820504e-07 -4.8097421e-07 -2.4015159e-07 -4.2502541e-07 -329.87644 0 478788 -329.87644 -329.87644 2.2519095e-10 -5.9649628e-09 -1.4109296e-09 8.0514653e-09 -329.87644 0 Loop time of 0.502865 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 = -329.876295607 -329.876444168 -329.876444168 Force two-norm initial, final = 0.20101 1.29356e-11 Force max component initial, final = 0.193181 9.99201e-12 Final line search alpha, max atom move = 1 9.99201e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43142 | 0.43142 | 0.43142 | 0.0 | 85.79 Neigh | 0.0083528 | 0.0083528 | 0.0083528 | 0.0 | 1.66 Comm | 0.014915 | 0.014915 | 0.014915 | 0.0 | 2.97 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04746 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478788 -329.87728 -329.87728 -3.7154523 -1.0747001 -0.58600939 -9.4856473 -329.87728 0 478800 -329.8773 -329.8773 -0.58499933 -0.57314345 3.2463217 -4.4281762 -329.8773 0 478900 -329.8773 -329.8773 0.76455361 1.52229 0.075982309 0.69538854 -329.8773 0 479000 -329.8773 -329.8773 1.1813139 1.044168 0.99553312 1.5042406 -329.8773 0 479100 -329.8773 -329.8773 0.1924878 0.4548581 0.44585224 -0.32324694 -329.8773 0 479200 -329.8773 -329.8773 0.030328222 0.071199777 0.051293125 -0.031508235 -329.8773 0 479300 -329.8773 -329.8773 0.041211549 0.12332073 0.031488863 -0.031174947 -329.8773 0 479400 -329.8773 -329.8773 -0.0017922456 -0.0070431098 0.00053130237 0.0011350706 -329.8773 0 479500 -329.8773 -329.8773 -5.4181738e-06 0.00011651831 0.00012608672 -0.00025885955 -329.8773 0 479600 -329.8773 -329.8773 7.1898172e-07 1.7573384e-06 2.8614233e-07 1.134644e-07 -329.8773 0 479673 -329.8773 -329.8773 -1.5478653e-08 -1.2523232e-08 -3.6981813e-08 3.0690867e-09 -329.8773 0 Loop time of 0.625942 on 1 procs for 885 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.877281662 -329.877298566 -329.877298566 Force two-norm initial, final = 0.0212208 7.55683e-11 Force max component initial, final = 0.0117726 4.58978e-11 Final line search alpha, max atom move = 1 4.58978e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54386 | 0.54386 | 0.54386 | 0.0 | 86.89 Neigh | 0.0032039 | 0.0032039 | 0.0032039 | 0.0 | 0.51 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 2.94 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.12 Other | | 0.05951 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 479673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479673 -329.88974 -329.88974 -65.542009 -6.5417253 -19.865238 -170.21906 -329.88974 0 479700 -329.88996 -329.88996 -4.1449196 -4.5319827 -7.6807327 -0.22204339 -329.88996 0 479800 -329.88997 -329.88997 0.11175052 0.27285079 0.014418214 0.047982549 -329.88997 0 479900 -329.88997 -329.88997 0.75825687 0.92909023 0.29965557 1.0460248 -329.88997 0 480000 -329.88997 -329.88997 0.050722286 -0.035328224 0.13662526 0.050869822 -329.88997 0 480100 -329.88997 -329.88997 -0.050695172 -0.013592512 0.022688798 -0.1611818 -329.88997 0 480200 -329.88997 -329.88997 -0.011500128 -0.015395233 -0.018406169 -0.00069898112 -329.88997 0 480300 -329.88997 -329.88997 -0.001318256 -0.010634851 -0.0032758538 0.0099559365 -329.88997 0 480400 -329.88997 -329.88997 -0.00023228641 0.0045670085 -0.0037857363 -0.0014781314 -329.88997 0 480500 -329.88997 -329.88997 -5.0133167e-05 -5.0621858e-05 -4.6644815e-05 -5.3132827e-05 -329.88997 0 480542 -329.88997 -329.88997 -7.2913076e-07 2.8617614e-07 -1.291248e-06 -1.1823205e-06 -329.88997 0 Loop time of 0.621685 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.889744756 -329.88997001 -329.88997001 Force two-norm initial, final = 0.222008 2.22875e-09 Force max component initial, final = 0.211258 1.60246e-09 Final line search alpha, max atom move = 1 1.60246e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53407 | 0.53407 | 0.53407 | 0.0 | 85.91 Neigh | 0.0088603 | 0.0088603 | 0.0088603 | 0.0 | 1.43 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 2.99 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.12 Other | | 0.05925 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 480542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480542 -329.91303 -329.91303 -116.74584 9.1291221 -39.348607 -320.01804 -329.91303 0 480600 -329.91375 -329.91375 -4.2455215 -0.51934813 -7.4244679 -4.7927486 -329.91375 0 480700 -329.91376 -329.91376 0.37935672 1.3334729 -0.34109142 0.14568863 -329.91376 0 480800 -329.91376 -329.91376 -0.26911073 -0.11315606 -1.3810043 0.68682819 -329.91376 0 480900 -329.91376 -329.91376 0.10455394 0.16591225 0.20301883 -0.05526927 -329.91376 0 481000 -329.91376 -329.91376 0.11713752 0.070677124 0.1464506 0.13428482 -329.91376 0 481100 -329.91376 -329.91376 0.00058773834 -0.00012004028 0.00071763523 0.0011656201 -329.91376 0 481200 -329.91376 -329.91376 -0.00047904554 -0.00050183362 -0.00064487984 -0.00029042316 -329.91376 0 481290 -329.91376 -329.91376 1.6582039e-05 8.228108e-05 -4.1145595e-05 8.6106323e-06 -329.91376 0 Loop time of 0.58523 on 1 procs for 748 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 = -329.91303311 -329.913761805 -329.913761805 Force two-norm initial, final = 0.415459 1.15105e-07 Force max component initial, final = 0.397149 1.02099e-07 Final line search alpha, max atom move = 1 1.02099e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49138 | 0.49138 | 0.49138 | 0.0 | 83.96 Neigh | 0.018618 | 0.018618 | 0.018618 | 0.0 | 3.18 Comm | 0.018093 | 0.018093 | 0.018093 | 0.0 | 3.09 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.12 Other | | 0.05629 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 481290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481290 -329.94641 -329.94641 -165.2261 26.765187 -59.392378 -463.05112 -329.94641 0 481300 -329.94764 -329.94764 -44.637374 -164.97071 51.863902 -20.805316 -329.94764 0 481400 -329.9479 -329.9479 -0.053938302 15.013682 -9.3660482 -5.8094488 -329.9479 0 481500 -329.94791 -329.94791 -0.013840992 -0.31871157 -0.85492198 1.1321106 -329.94791 0 481600 -329.94791 -329.94791 -0.30212331 -0.88992697 -0.18718965 0.17074669 -329.94791 0 481700 -329.94791 -329.94791 0.34583433 0.50019837 0.24019989 0.29710474 -329.94791 0 481800 -329.94791 -329.94791 -0.014030746 -0.052277333 -0.043605188 0.053790282 -329.94791 0 481895 -329.94791 -329.94791 0.031090345 0.035458317 0.026566812 0.031245907 -329.94791 0 Loop time of 0.504751 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 = -329.946408769 -329.94790958 -329.94790958 Force two-norm initial, final = 0.60112 6.88799e-05 Force max component initial, final = 0.574596 4.39907e-05 Final line search alpha, max atom move = 1 4.39907e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41442 | 0.41442 | 0.41442 | 0.0 | 82.10 Neigh | 0.025062 | 0.025062 | 0.025062 | 0.0 | 4.97 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 3.19 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.11 Other | | 0.04846 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 481895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481895 -329.98942 -329.98942 -215.02142 33.453865 -78.13004 -600.38809 -329.98942 0 481900 -329.9912 -329.9912 -54.606935 -463.52493 177.91237 121.79175 -329.9912 0 482000 -329.99194 -329.99194 3.4752394 2.5175214 -12.250268 20.158465 -329.99194 0 482100 -329.99195 -329.99195 0.2858522 0.35503676 0.060332476 0.44218735 -329.99195 0 482200 -329.99195 -329.99195 0.22825614 0.29539396 0.36575948 0.023614982 -329.99195 0 482300 -329.99195 -329.99195 0.066713691 -0.28833048 0.22333048 0.26514108 -329.99195 0 482400 -329.99195 -329.99195 0.11804585 0.014982999 0.20724028 0.13191427 -329.99195 0 482500 -329.99195 -329.99195 0.018201026 0.032486438 0.068810994 -0.046694354 -329.99195 0 482600 -329.99195 -329.99195 -0.011973504 -0.011373853 -0.012251992 -0.012294666 -329.99195 0 482700 -329.99195 -329.99195 -6.1588589e-05 -0.00010269067 0.00015023974 -0.00023231483 -329.99195 0 482800 -329.99195 -329.99195 -8.0790183e-06 -5.973161e-05 1.2981287e-05 2.2513269e-05 -329.99195 0 482900 -329.99195 -329.99195 -2.265443e-07 -4.4422122e-07 -5.2976114e-07 2.9434947e-07 -329.99195 0 482942 -329.99195 -329.99195 -3.3491443e-07 -2.4571336e-07 -4.4375004e-07 -3.1527989e-07 -329.99195 0 Loop time of 0.812147 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989424199 -329.991949475 -329.991949475 Force two-norm initial, final = 0.778603 8.1462e-10 Force max component initial, final = 0.744907 5.50467e-10 Final line search alpha, max atom move = 1 5.50467e-10 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67658 | 0.67658 | 0.67658 | 0.0 | 83.31 Neigh | 0.030709 | 0.030709 | 0.030709 | 0.0 | 3.78 Comm | 0.025492 | 0.025492 | 0.025492 | 0.0 | 3.14 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.13 Other | | 0.07813 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 482942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482942 -330.04156 -330.04156 -256.8566 42.150285 -91.280889 -721.43918 -330.04156 0 483000 -330.04517 -330.04517 0.15056015 -3.5039634 4.7197006 -0.76405671 -330.04517 0 483100 -330.04524 -330.04524 -0.20844 -0.038341275 -0.03663347 -0.55034526 -330.04524 0 483200 -330.04524 -330.04524 -0.15560175 -0.78002703 -0.00025945576 0.31348122 -330.04524 0 483300 -330.04524 -330.04524 -0.074147159 -0.16205079 0.064741308 -0.12513199 -330.04524 0 483391 -330.04524 -330.04524 -0.032545036 -0.025289441 -0.028869334 -0.043476333 -330.04524 0 Loop time of 0.397402 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 = -330.041558033 -330.045243155 -330.045243155 Force two-norm initial, final = 0.934613 8.60118e-05 Force max component initial, final = 0.894925 5.39373e-05 Final line search alpha, max atom move = 1 5.39373e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3177 | 0.3177 | 0.3177 | 0.0 | 79.94 Neigh | 0.028581 | 0.028581 | 0.028581 | 0.0 | 7.19 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 3.24 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.12 Other | | 0.03771 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 483391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483391 -330.10128 -330.10128 -281.62993 61.320697 -96.639508 -809.57098 -330.10128 0 483400 -330.105 -330.105 207.24769 132.03677 235.24866 254.45763 -330.105 0 483500 -330.10601 -330.10601 1.1433979 0.67235282 2.3446652 0.41317582 -330.10601 0 483600 -330.10603 -330.10603 -0.16863695 -0.35180795 -0.15092883 -0.0031740594 -330.10603 0 483700 -330.10603 -330.10603 0.014844117 -0.20337957 0.15890662 0.089005308 -330.10603 0 483800 -330.10603 -330.10603 -1.4242786e-05 1.1175286e-05 2.8873831e-05 -8.2777474e-05 -330.10603 0 483900 -330.10603 -330.10603 -1.2935719e-06 2.2868818e-05 -5.155596e-05 2.4806426e-05 -330.10603 0 484000 -330.10603 -330.10603 -1.6001379e-07 -1.7780375e-08 1.1637631e-08 -4.7389863e-07 -330.10603 0 484003 -330.10603 -330.10603 -9.7359805e-07 -1.6912043e-06 -2.041743e-06 8.1215321e-07 -330.10603 0 Loop time of 0.533429 on 1 procs for 612 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 = -330.101277631 -330.106028823 -330.106028823 Force two-norm initial, final = 1.04889 3.45572e-09 Force max component initial, final = 1.00402 2.53159e-09 Final line search alpha, max atom move = 1 2.53159e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42802 | 0.42802 | 0.42802 | 0.0 | 80.24 Neigh | 0.036305 | 0.036305 | 0.036305 | 0.0 | 6.81 Comm | 0.017535 | 0.017535 | 0.017535 | 0.0 | 3.29 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.13 Other | | 0.05077 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 484003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484003 -330.16545 -330.16545 -289.35524 78.787073 -96.294584 -850.55822 -330.16545 0 484100 -330.17088 -330.17088 -29.421915 -80.774403 -12.627061 5.1357198 -330.17088 0 484200 -330.17093 -330.17093 2.8158962 2.568766 2.4607052 3.4182174 -330.17093 0 484300 -330.17093 -330.17093 0.39530161 1.0738161 1.0249003 -0.91281162 -330.17093 0 484400 -330.17093 -330.17093 -0.24525636 -0.44485247 -0.30967907 0.018762455 -330.17093 0 484500 -330.17093 -330.17093 0.0016371019 -0.021916443 -0.0029452708 0.029773019 -330.17093 0 484600 -330.17093 -330.17093 -0.033861999 0.036434333 -0.041792674 -0.096227657 -330.17093 0 484677 -330.17093 -330.17093 0.028626245 0.016737666 0.031614384 0.037526684 -330.17093 0 Loop time of 0.53242 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165454309 -330.170926099 -330.170926099 Force two-norm initial, final = 1.1034 6.54697e-05 Force max component initial, final = 1.0546 4.65382e-05 Final line search alpha, max atom move = 1 4.65382e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43169 | 0.43169 | 0.43169 | 0.0 | 81.08 Neigh | 0.033158 | 0.033158 | 0.033158 | 0.0 | 6.23 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 3.25 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.11 Other | | 0.04952 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 484677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484677 -330.2293 -330.2293 -280.93754 83.418448 -91.856721 -834.37434 -330.2293 0 484700 -330.23449 -330.23449 -30.033207 -66.075288 80.320552 -104.34488 -330.23449 0 484800 -330.2349 -330.2349 -0.16853126 5.9087843 -5.962398 -0.45198005 -330.2349 0 484900 -330.23491 -330.23491 0.097079121 0.34887212 0.19250219 -0.25013694 -330.23491 0 485000 -330.23491 -330.23491 0.070276911 0.080979142 -0.085684718 0.21553631 -330.23491 0 485100 -330.23491 -330.23491 0.0061172196 0.032036488 0.011092266 -0.024777095 -330.23491 0 485132 -330.23491 -330.23491 0.025587116 -0.040224945 0.062162003 0.054824289 -330.23491 0 Loop time of 0.356295 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.22930314 -330.234907934 -330.234907934 Force two-norm initial, final = 1.08422 0.000114777 Force max component initial, final = 1.03428 7.70405e-05 Final line search alpha, max atom move = 1 7.70405e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27883 | 0.27883 | 0.27883 | 0.0 | 78.26 Neigh | 0.033544 | 0.033544 | 0.033544 | 0.0 | 9.41 Comm | 0.01208 | 0.01208 | 0.01208 | 0.0 | 3.39 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.12 Other | | 0.03132 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 485132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485132 -330.28647 -330.28647 -253.37641 73.906523 -82.133416 -751.90235 -330.28647 0 485200 -330.29133 -330.29133 -53.882203 -81.908447 -44.337843 -35.400319 -330.29133 0 485300 -330.29141 -330.29141 1.4243834 0.59218908 1.4190306 2.2619306 -330.29141 0 485400 -330.29141 -330.29141 -0.28242392 -0.55384192 -0.31430898 0.020879141 -330.29141 0 485500 -330.29141 -330.29141 -0.047168615 0.66082467 0.0029406655 -0.80527118 -330.29141 0 485600 -330.29141 -330.29141 -0.11208332 -0.21301978 0.063248941 -0.18647912 -330.29141 0 485700 -330.29141 -330.29141 -0.10847785 -0.12251928 -0.058153936 -0.14476034 -330.29141 0 485800 -330.29141 -330.29141 -0.017151402 -0.023934559 0.035183183 -0.062702829 -330.29141 0 485900 -330.29141 -330.29141 -6.3833036e-05 4.7416024e-05 -0.00011165391 -0.00012726122 -330.29141 0 486000 -330.29141 -330.29141 -1.1202036e-06 -4.724258e-06 6.1710891e-07 7.4653836e-07 -330.29141 0 486012 -330.29141 -330.29141 -9.0475065e-08 4.6047592e-07 1.1959932e-06 -1.9278943e-06 -330.29141 0 Loop time of 0.686657 on 1 procs for 880 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.286469952 -330.29141249 -330.29141249 Force two-norm initial, final = 0.978415 2.90428e-09 Force max component initial, final = 0.931826 2.38976e-09 Final line search alpha, max atom move = 1 2.38976e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56494 | 0.56494 | 0.56494 | 0.0 | 82.27 Neigh | 0.0343 | 0.0343 | 0.0343 | 0.0 | 5.00 Comm | 0.02162 | 0.02162 | 0.02162 | 0.0 | 3.15 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.11 Other | | 0.06483 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 486012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486012 -330.32945 -330.32945 -198.65766 54.733746 -65.469792 -585.23693 -330.32945 0 486100 -330.33276 -330.33276 -14.109253 -30.959552 3.5799872 -14.948195 -330.33276 0 486200 -330.3328 -330.3328 1.6252047 1.0037325 2.2925645 1.579317 -330.3328 0 486300 -330.3328 -330.3328 0.042531818 0.21400252 -0.18033129 0.093924224 -330.3328 0 486400 -330.3328 -330.3328 -0.12941895 0.12601686 -0.27835621 -0.23591748 -330.3328 0 486500 -330.3328 -330.3328 -0.00041407501 -9.16577e-05 -0.0064029515 0.0052523842 -330.3328 0 486600 -330.3328 -330.3328 -0.0014083373 -0.001144514 -0.0057921705 0.0027116725 -330.3328 0 486700 -330.3328 -330.3328 -0.00095427133 -0.00098105718 -0.0014819494 -0.00039980737 -330.3328 0 486752 -330.3328 -330.3328 -1.9055112e-06 -1.9469896e-06 -2.0408899e-06 -1.728654e-06 -330.3328 0 Loop time of 0.547747 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 = -330.329445298 -330.332804925 -330.332804925 Force two-norm initial, final = 0.76283 1.12227e-08 Force max component initial, final = 0.725124 2.52839e-09 Final line search alpha, max atom move = 1 2.52839e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46091 | 0.46091 | 0.46091 | 0.0 | 84.15 Neigh | 0.017268 | 0.017268 | 0.017268 | 0.0 | 3.15 Comm | 0.016997 | 0.016997 | 0.016997 | 0.0 | 3.10 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.11 Other | | 0.05182 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 486752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486752 -330.35088 -330.35088 -101.99263 37.26949 -39.815316 -303.43205 -330.35088 0 486800 -330.35197 -330.35197 -4.5673955 -15.548339 -18.64228 20.488432 -330.35197 0 486900 -330.35201 -330.35201 -2.0108772 -2.5378044 -0.050224768 -3.4446024 -330.35201 0 487000 -330.35201 -330.35201 -0.22120428 -0.15351199 -0.79443378 0.28433294 -330.35201 0 487100 -330.35202 -330.35202 0.098556997 0.18822424 0.34034535 -0.23289859 -330.35202 0 487200 -330.35202 -330.35202 -0.0021664782 -0.0021246298 -0.002530429 -0.0018443757 -330.35202 0 487300 -330.35202 -330.35202 -2.6793237e-06 -4.3893227e-06 2.5470935e-06 -6.1957418e-06 -330.35202 0 487354 -330.35202 -330.35202 -8.3758398e-09 -1.1838218e-08 -2.2314934e-08 9.0256321e-09 -330.35202 0 Loop time of 0.511989 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 = -330.350877377 -330.352015235 -330.352015235 Force two-norm initial, final = 0.399775 9.68646e-11 Force max component initial, final = 0.375894 2.7642e-11 Final line search alpha, max atom move = 1 2.7642e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41624 | 0.41624 | 0.41624 | 0.0 | 81.30 Neigh | 0.029129 | 0.029129 | 0.029129 | 0.0 | 5.69 Comm | 0.016534 | 0.016534 | 0.016534 | 0.0 | 3.23 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.13 Other | | 0.04929 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 487354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487354 -330.34534 -330.34534 74.321177 53.750011 -0.029097619 169.24262 -330.34534 0 487400 -330.34578 -330.34578 -4.0497356 -5.8940945 -1.7410183 -4.5140942 -330.34578 0 487500 -330.3458 -330.3458 -0.098718869 -0.85147384 -0.12204084 0.67735806 -330.3458 0 487600 -330.3458 -330.3458 -0.40509943 -0.30999288 -0.4742957 -0.43100972 -330.3458 0 487700 -330.3458 -330.3458 -0.50655929 -0.62192575 -0.41047267 -0.48727944 -330.3458 0 487800 -330.3458 -330.3458 -0.34588009 -0.41854149 -0.36533067 -0.25376809 -330.3458 0 487900 -330.3458 -330.3458 -0.32175776 -0.40854591 -0.23328537 -0.32344202 -330.3458 0 488000 -330.3458 -330.3458 -0.1559343 -0.085183289 -0.16392662 -0.21869299 -330.3458 0 488100 -330.3458 -330.3458 0.0049718826 0.029829183 0.017243128 -0.032156663 -330.3458 0 488130 -330.3458 -330.3458 0.0078645069 -0.031881814 0.088610537 -0.033135203 -330.3458 0 Loop time of 0.653812 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345337732 -330.345802276 -330.345802276 Force two-norm initial, final = 0.235076 0.000128988 Force max component initial, final = 0.209637 0.00010977 Final line search alpha, max atom move = 1 0.00010977 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54782 | 0.54782 | 0.54782 | 0.0 | 83.79 Neigh | 0.018366 | 0.018366 | 0.018366 | 0.0 | 2.81 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 3.14 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.12 Other | | 0.06613 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488130 -330.3118 -330.3118 246.01232 54.989873 37.468245 645.57883 -330.3118 0 488200 -330.31497 -330.31497 -9.9948044 -17.071242 7.4372435 -20.350414 -330.31497 0 488300 -330.31501 -330.31501 -0.46047459 -0.79157055 0.20370581 -0.79355902 -330.31501 0 488400 -330.31501 -330.31501 -0.98357229 -1.9102925 0.8825887 -1.923013 -330.31501 0 488500 -330.31501 -330.31501 0.17487444 -0.58650868 -0.23945835 1.3505904 -330.31501 0 488600 -330.31501 -330.31501 0.17154431 0.34302602 0.17633586 -0.0047289448 -330.31501 0 488700 -330.31501 -330.31501 0.067252292 0.013216079 0.17934001 0.009200785 -330.31501 0 488800 -330.31501 -330.31501 0.11927215 0.23726044 0.11871788 0.0018381192 -330.31501 0 488900 -330.31501 -330.31501 -0.070330997 -0.097099555 -0.054105811 -0.059787624 -330.31501 0 489000 -330.31501 -330.31501 -0.0002011827 -0.00060160172 -0.0005490893 0.00054714292 -330.31501 0 489048 -330.31501 -330.31501 1.4840025e-05 0.00012164868 -0.00013557231 5.84437e-05 -330.31501 0 Loop time of 0.69428 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.311802039 -330.315007038 -330.315007038 Force two-norm initial, final = 0.836379 2.39874e-07 Force max component initial, final = 0.799714 1.67974e-07 Final line search alpha, max atom move = 1 1.67974e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58328 | 0.58328 | 0.58328 | 0.0 | 84.01 Neigh | 0.02138 | 0.02138 | 0.02138 | 0.0 | 3.08 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 3.11 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.12 Other | | 0.06697 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 489048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489048 -330.25886 -330.25886 316.22637 3.4431995 56.627008 888.60889 -330.25886 0 489100 -330.26433 -330.26433 -17.13609 -5.4275283 -12.338659 -33.642084 -330.26433 0 489200 -330.26449 -330.26449 1.4325635 2.6745897 2.3666035 -0.74350277 -330.26449 0 489300 -330.26449 -330.26449 1.1503599 1.675839 1.3279177 0.44732293 -330.26449 0 489400 -330.26449 -330.26449 0.087399037 -0.65551967 0.071421265 0.84629551 -330.26449 0 489500 -330.26449 -330.26449 0.029927084 -0.27998573 0.41850195 -0.048734964 -330.26449 0 489585 -330.26449 -330.26449 -0.0082037198 -0.011753032 -0.011182953 -0.0016751751 -330.26449 0 Loop time of 0.464834 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.258858565 -330.264494952 -330.264494952 Force two-norm initial, final = 1.14763 2.17296e-05 Force max component initial, final = 1.10097 1.45683e-05 Final line search alpha, max atom move = 1 1.45683e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3657 | 0.3657 | 0.3657 | 0.0 | 78.67 Neigh | 0.039943 | 0.039943 | 0.039943 | 0.0 | 8.59 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 3.34 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.11 Other | | 0.04308 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489585 -330.19456 -330.19456 339.78931 -48.174737 68.10352 999.43914 -330.19456 0 489600 -330.20073 -330.20073 -70.485268 148.20073 -228.3343 -131.32223 -330.20073 0 489700 -330.20137 -330.20137 -1.6333047 -5.7987242 5.4727213 -4.5739111 -330.20137 0 489800 -330.2014 -330.2014 0.17006884 0.22601933 0.21308054 0.071106637 -330.2014 0 489900 -330.2014 -330.2014 0.54317246 1.1795747 -0.029860785 0.47980341 -330.2014 0 490000 -330.2014 -330.2014 0.1409167 0.1145823 0.22576991 0.082397884 -330.2014 0 490100 -330.2014 -330.2014 0.018653461 0.018109848 0.014334201 0.023516335 -330.2014 0 490200 -330.2014 -330.2014 0.0014983777 -0.0026086066 0.0017345602 0.0053691795 -330.2014 0 490300 -330.2014 -330.2014 -2.3676733e-06 0.00011195051 -0.0001063804 -1.2673121e-05 -330.2014 0 490400 -330.2014 -330.2014 6.1198756e-09 4.727499e-09 5.0389175e-09 8.5932102e-09 -330.2014 0 490458 -330.2014 -330.2014 -2.4370068e-09 -1.5577367e-10 -4.4180116e-09 -2.7372351e-09 -330.2014 0 Loop time of 0.7036 on 1 procs for 873 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 = -330.194560291 -330.201396148 -330.201396148 Force two-norm initial, final = 1.29234 1.34351e-11 Force max component initial, final = 1.23856 5.47616e-12 Final line search alpha, max atom move = 1 5.47616e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57885 | 0.57885 | 0.57885 | 0.0 | 82.27 Neigh | 0.033697 | 0.033697 | 0.033697 | 0.0 | 4.79 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 3.18 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.12 Other | | 0.06762 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 490458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490458 -330.12553 -330.12553 341.88756 -79.867457 76.114434 1029.4157 -330.12553 0 490500 -330.1323 -330.1323 -69.324506 -29.25398 -61.712094 -117.00745 -330.1323 0 490600 -330.13253 -330.13253 35.541161 43.973759 -4.5387465 67.188471 -330.13253 0 490700 -330.13254 -330.13254 1.0332425 0.14780164 2.2453408 0.70658496 -330.13254 0 490800 -330.13254 -330.13254 0.053314869 0.051596295 -0.0082872769 0.11663559 -330.13254 0 490900 -330.13254 -330.13254 0.023268039 0.02887332 0.029911311 0.011019485 -330.13254 0 490930 -330.13254 -330.13254 0.012648237 0.016211897 0.0133978 0.0083350141 -330.13254 0 Loop time of 0.366984 on 1 procs for 472 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 = -330.125531507 -330.132536249 -330.132536249 Force two-norm initial, final = 1.33318 3.49805e-05 Force max component initial, final = 1.27601 2.01055e-05 Final line search alpha, max atom move = 1 2.01055e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29052 | 0.29052 | 0.29052 | 0.0 | 79.17 Neigh | 0.03109 | 0.03109 | 0.03109 | 0.0 | 8.47 Comm | 0.012171 | 0.012171 | 0.012171 | 0.0 | 3.32 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.12 Other | | 0.03267 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 490930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490930 -330.0926 -330.0926 179.29332 53.172769 -16.533949 501.24114 -330.0926 0 491000 -330.09428 -330.09428 2.9698486 3.6517651 6.986107 -1.7283262 -330.09428 0 491100 -330.0943 -330.0943 -0.047368564 -0.34209088 0.092956736 0.10702846 -330.0943 0 491200 -330.0943 -330.0943 0.0045173745 0.031844129 -0.014978128 -0.0033138775 -330.0943 0 491300 -330.0943 -330.0943 1.9969583e-05 -8.6709051e-05 0.00012531318 2.130462e-05 -330.0943 0 491400 -330.0943 -330.0943 6.4871914e-08 4.7566436e-08 9.119248e-08 5.5856828e-08 -330.0943 0 491453 -330.0943 -330.0943 1.9459344e-09 -4.8098525e-09 -1.2778289e-08 2.3425945e-08 -330.0943 0 Loop time of 0.406309 on 1 procs for 523 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 = -330.092604802 -330.094296779 -330.094296779 Force two-norm initial, final = 0.649197 3.43803e-11 Force max component initial, final = 0.621461 2.90422e-11 Final line search alpha, max atom move = 1 2.90422e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33411 | 0.33411 | 0.33411 | 0.0 | 82.23 Neigh | 0.021475 | 0.021475 | 0.021475 | 0.0 | 5.29 Comm | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.14 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.12 Other | | 0.0374 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 491453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491453 -330.0161 -330.0161 346.04382 -77.043425 68.806452 1046.3684 -330.0161 0 491500 -330.02278 -330.02278 -9.9426615 14.161405 -12.920062 -31.069327 -330.02278 0 491600 -330.02298 -330.02298 -2.387564 0.37226511 -2.8416367 -4.6933203 -330.02298 0 491700 -330.02298 -330.02298 -0.96198668 -2.1825185 -0.81824864 0.11480715 -330.02298 0 491800 -330.02298 -330.02298 -0.36524912 0.26829785 -0.31849009 -1.0455551 -330.02298 0 491900 -330.02298 -330.02298 -0.020525616 -0.031494013 -0.049509448 0.019426614 -330.02298 0 492000 -330.02298 -330.02298 -0.01430991 -0.012874306 -0.020124161 -0.0099312639 -330.02298 0 492100 -330.02298 -330.02298 -0.0058653017 -0.0067026011 -0.006261266 -0.0046320378 -330.02298 0 492200 -330.02298 -330.02298 1.4418014e-07 -7.0898927e-06 -3.2247454e-07 7.8449076e-06 -330.02298 0 492300 -330.02298 -330.02298 -4.3454735e-08 -3.4581596e-08 -3.9091493e-08 -5.6691116e-08 -330.02298 0 492334 -330.02298 -330.02298 -1.4670539e-08 -1.2079669e-08 -1.454558e-08 -1.7386369e-08 -330.02298 0 Loop time of 0.679149 on 1 procs for 881 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 = -330.016103875 -330.022984145 -330.022984145 Force two-norm initial, final = 1.35221 3.26741e-11 Force max component initial, final = 1.29751 2.15553e-11 Final line search alpha, max atom move = 1 2.15553e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56753 | 0.56753 | 0.56753 | 0.0 | 83.56 Neigh | 0.026779 | 0.026779 | 0.026779 | 0.0 | 3.94 Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 3.07 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.11 Other | | 0.06304 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 492334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492334 -329.95186 -329.95186 324.85944 -64.510669 72.508684 966.58031 -329.95186 0 492400 -329.9575 -329.9575 -6.2351017 -6.1296642 -4.5720329 -8.0036078 -329.9575 0 492500 -329.95758 -329.95758 0.99862551 1.8667976 1.0158289 0.11324994 -329.95758 0 492600 -329.95758 -329.95758 1.1381713 2.9217437 0.94329771 -0.45052752 -329.95758 0 492700 -329.95758 -329.95758 -0.51565932 -4.2996566 -0.1664409 2.9191196 -329.95758 0 492800 -329.95758 -329.95758 0.080397435 0.091919073 0.063929197 0.085344035 -329.95758 0 492900 -329.95758 -329.95758 -0.0015447327 -0.0047342354 -0.00094793375 0.0010479711 -329.95758 0 493000 -329.95758 -329.95758 1.5111296e-07 5.5270933e-05 -1.9691151e-05 -3.5126443e-05 -329.95758 0 493064 -329.95758 -329.95758 2.6353114e-08 2.9897735e-06 -3.8051773e-06 8.9446315e-07 -329.95758 0 Loop time of 0.561952 on 1 procs for 730 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 = -329.95185714 -329.957581393 -329.957581393 Force two-norm initial, final = 1.24818 6.20081e-09 Force max component initial, final = 1.19889 4.72081e-09 Final line search alpha, max atom move = 1 4.72081e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46246 | 0.46246 | 0.46246 | 0.0 | 82.29 Neigh | 0.030627 | 0.030627 | 0.030627 | 0.0 | 5.45 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 3.10 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.11 Other | | 0.0507 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493064 -329.89635 -329.89635 289.79947 -52.988859 70.4225 851.96477 -329.89635 0 493100 -329.90056 -329.90056 13.396577 11.481411 16.626913 12.081407 -329.90056 0 493200 -329.9007 -329.9007 -0.5385541 0.21194072 -0.5721579 -1.2554451 -329.9007 0 493300 -329.90071 -329.90071 -1.0588515 2.4895439 -3.0082452 -2.6578531 -329.90071 0 493400 -329.90071 -329.90071 -0.05720302 -0.061088624 -0.098419724 -0.012100711 -329.90071 0 493500 -329.90071 -329.90071 -0.00055174654 -0.0022683984 -0.00038760564 0.0010007644 -329.90071 0 493600 -329.90071 -329.90071 -0.00014936029 -6.605649e-05 -0.00017911212 -0.00020291224 -329.90071 0 493700 -329.90071 -329.90071 -3.5753157e-07 1.5843879e-06 1.2861205e-05 -1.5518188e-05 -329.90071 0 493763 -329.90071 -329.90071 2.6331405e-05 1.2943331e-05 3.7003333e-05 2.9047552e-05 -329.90071 0 Loop time of 0.531577 on 1 procs for 699 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 = -329.896347009 -329.900706661 -329.900706661 Force two-norm initial, final = 1.09959 6.07054e-08 Force max component initial, final = 1.057 4.59185e-08 Final line search alpha, max atom move = 1 4.59185e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44753 | 0.44753 | 0.44753 | 0.0 | 84.19 Neigh | 0.017771 | 0.017771 | 0.017771 | 0.0 | 3.34 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 3.03 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.13 Other | | 0.04938 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493763 -329.85049 -329.85049 240.35593 -50.313541 60.89035 710.49099 -329.85049 0 493800 -329.85333 -329.85333 -22.004278 -40.21348 -14.658607 -11.140748 -329.85333 0 493900 -329.85347 -329.85347 0.64601036 3.4252083 0.32579551 -1.8129728 -329.85347 0 494000 -329.85348 -329.85348 0.47507464 0.42773223 0.31581693 0.68167477 -329.85348 0 494100 -329.85348 -329.85348 0.0028220344 -0.016473096 -0.010775474 0.035714674 -329.85348 0 494200 -329.85348 -329.85348 0.00036235696 -0.00054081944 -0.00066390366 0.002291794 -329.85348 0 494243 -329.85348 -329.85348 -8.6523453e-05 8.7961267e-05 0.00021197226 -0.00055950388 -329.85348 0 Loop time of 0.380122 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.850486628 -329.85347542 -329.85347542 Force two-norm initial, final = 0.91703 8.04931e-07 Force max component initial, final = 0.881686 6.94255e-07 Final line search alpha, max atom move = 1 6.94255e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30522 | 0.30522 | 0.30522 | 0.0 | 80.29 Neigh | 0.02866 | 0.02866 | 0.02866 | 0.0 | 7.54 Comm | 0.012186 | 0.012186 | 0.012186 | 0.0 | 3.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.12 Other | | 0.03353 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494243 -329.81439 -329.81439 187.48405 -40.800745 47.599467 555.65343 -329.81439 0 494300 -329.81615 -329.81615 26.364839 31.286676 17.246314 30.561526 -329.81615 0 494400 -329.8162 -329.8162 -0.91167615 0.24397822 -2.3161719 -0.66283472 -329.8162 0 494500 -329.8162 -329.8162 0.11285945 -0.31299098 0.025027274 0.62654206 -329.8162 0 494600 -329.8162 -329.8162 -0.18562234 -0.12953597 -0.30667893 -0.12065212 -329.8162 0 494700 -329.8162 -329.8162 -3.7121814e-05 -0.00018155291 -2.0200796e-05 9.0388261e-05 -329.8162 0 494800 -329.8162 -329.8162 1.4296286e-07 1.1619162e-05 -9.4563332e-06 -1.7339404e-06 -329.8162 0 494900 -329.8162 -329.8162 1.8490378e-07 3.1998319e-07 1.0651238e-06 -8.3039566e-07 -329.8162 0 495000 -329.8162 -329.8162 4.9919891e-09 4.4995312e-08 -2.7912119e-08 -2.1072256e-09 -329.8162 0 495044 -329.8162 -329.8162 2.3598943e-08 3.5238251e-08 4.119213e-08 -5.6335515e-09 -329.8162 0 Loop time of 0.65976 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 = -329.81438999 -329.816203218 -329.816203218 Force two-norm initial, final = 0.716882 7.56603e-11 Force max component initial, final = 0.689679 5.11355e-11 Final line search alpha, max atom move = 1 5.11355e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5465 | 0.5465 | 0.5465 | 0.0 | 82.83 Neigh | 0.030216 | 0.030216 | 0.030216 | 0.0 | 4.58 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 3.08 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.12 Other | | 0.06178 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 495044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495044 -329.78836 -329.78836 138.5775 -14.728412 33.75801 396.7029 -329.78836 0 495100 -329.78927 -329.78927 60.649213 85.814952 64.580462 31.552226 -329.78927 0 495200 -329.78929 -329.78929 -1.0194435 0.063843552 -2.3713729 -0.75080128 -329.78929 0 495300 -329.78929 -329.78929 -0.70199386 -1.6857862 0.15211586 -0.57231128 -329.78929 0 495400 -329.78929 -329.78929 -0.22314929 -1.4162758 1.0271522 -0.28032426 -329.78929 0 495500 -329.78929 -329.78929 -0.07882578 -0.1995723 0.10814632 -0.14505136 -329.78929 0 495600 -329.78929 -329.78929 -0.0031855048 -0.0081153481 -0.0028170084 0.0013758421 -329.78929 0 495700 -329.78929 -329.78929 -0.0028338247 0.01357565 -0.016838817 -0.0052383072 -329.78929 0 495800 -329.78929 -329.78929 -4.1703461e-06 0.00065090562 0.00051588721 -0.0011793039 -329.78929 0 495900 -329.78929 -329.78929 -3.7451061e-07 -5.4836162e-07 -2.1308754e-07 -3.6208268e-07 -329.78929 0 495975 -329.78929 -329.78929 -1.5732332e-09 2.3722684e-09 2.9466881e-09 -1.0038656e-08 -329.78929 0 Loop time of 0.712061 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.78836496 -329.789289 -329.789289 Force two-norm initial, final = 0.51063 1.95414e-11 Force max component initial, final = 0.492468 1.24616e-11 Final line search alpha, max atom move = 1 1.24616e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5971 | 0.5971 | 0.5971 | 0.0 | 83.86 Neigh | 0.026286 | 0.026286 | 0.026286 | 0.0 | 3.69 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 3.03 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.12 Other | | 0.06608 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495975 -329.77314 -329.77314 87.53577 9.5791122 20.033233 232.99497 -329.77314 0 496000 -329.77344 -329.77344 -5.397446 -1.8894874 -5.9366029 -8.3662478 -329.77344 0 496100 -329.77346 -329.77346 -1.272037 1.7444589 -1.7898745 -3.7706955 -329.77346 0 496200 -329.77346 -329.77346 -0.050652192 -0.94183614 0.91472535 -0.12484578 -329.77346 0 496300 -329.77346 -329.77346 0.12454477 0.35597543 -0.29456131 0.31222019 -329.77346 0 496400 -329.77346 -329.77346 -0.0007605129 0.0042404186 0.013069534 -0.019591491 -329.77346 0 496500 -329.77346 -329.77346 0.00016298706 0.00013679869 9.915052e-05 0.00025301198 -329.77346 0 496600 -329.77346 -329.77346 -1.2259004e-07 -4.9503195e-07 3.8336723e-07 -2.561054e-07 -329.77346 0 496700 -329.77346 -329.77346 -2.4951706e-08 -1.4776846e-08 -9.8406546e-08 3.8328276e-08 -329.77346 0 496779 -329.77346 -329.77346 2.3238762e-08 -9.9118318e-09 2.7717564e-08 5.1910553e-08 -329.77346 0 Loop time of 0.60972 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773136643 -329.773461552 -329.773461552 Force two-norm initial, final = 0.299976 8.79216e-11 Force max component initial, final = 0.289276 6.4449e-11 Final line search alpha, max atom move = 1 6.4449e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51503 | 0.51503 | 0.51503 | 0.0 | 84.47 Neigh | 0.018253 | 0.018253 | 0.018253 | 0.0 | 2.99 Comm | 0.018519 | 0.018519 | 0.018519 | 0.0 | 3.04 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.12 Other | | 0.05703 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 496779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496779 -329.7693 -329.7693 24.804551 6.8023961 5.9587373 61.65252 -329.7693 0 496800 -329.76933 -329.76933 11.397299 13.402429 4.0525667 16.736902 -329.76933 0 496900 -329.76933 -329.76933 0.68311241 0.72000366 1.1947425 0.13459111 -329.76933 0 497000 -329.76934 -329.76934 0.54547686 1.1270128 -0.40861537 0.91803309 -329.76934 0 497100 -329.76934 -329.76934 0.45819117 0.79815542 0.015129517 0.56128856 -329.76934 0 497200 -329.76934 -329.76934 -0.026269584 -0.03471043 0.067079397 -0.11117772 -329.76934 0 497300 -329.76934 -329.76934 0.2285246 0.17453533 0.27807229 0.23296616 -329.76934 0 497400 -329.76934 -329.76934 0.011014274 0.00024126268 -0.015021436 0.047822997 -329.76934 0 497500 -329.76934 -329.76934 0.00015786191 -0.0016043806 0.0022878901 -0.00020992379 -329.76934 0 497600 -329.76934 -329.76934 -6.460954e-08 -4.4352686e-05 6.2730527e-05 -1.8571669e-05 -329.76934 0 497700 -329.76934 -329.76934 2.4351051e-08 3.5949006e-08 4.3356964e-09 3.2768451e-08 -329.76934 0 497800 -329.76934 -329.76934 4.8649539e-09 3.6146972e-09 4.3175623e-09 6.6626021e-09 -329.76934 0 497801 -329.76934 -329.76934 -2.767688e-09 -8.3690648e-10 -4.2823895e-09 -3.1837681e-09 -329.76934 0 Loop time of 0.741217 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.769301575 -329.769335746 -329.769335746 Force two-norm initial, final = 0.0808963 1.07349e-11 Force max component initial, final = 0.0765509 5.31737e-12 Final line search alpha, max atom move = 1 5.31737e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63938 | 0.63938 | 0.63938 | 0.0 | 86.26 Neigh | 0.0097325 | 0.0097325 | 0.0097325 | 0.0 | 1.31 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 2.92 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.12 Other | | 0.06936 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497801 -329.77692 -329.77692 -42.036866 -8.8423528 -8.129385 -109.13886 -329.77692 0 497900 -329.77702 -329.77702 1.4747759 -1.5690731 3.6705111 2.3228895 -329.77702 0 498000 -329.77702 -329.77702 0.28655793 0.62761103 0.47741694 -0.24535418 -329.77702 0 498100 -329.77702 -329.77702 0.39771841 0.89496331 -0.31869958 0.6168915 -329.77702 0 498200 -329.77702 -329.77702 -0.0025176393 0.0062202455 -0.024208413 0.01043525 -329.77702 0 498300 -329.77702 -329.77702 -0.003694578 -0.0023207936 -0.0050721439 -0.0036907965 -329.77702 0 498400 -329.77702 -329.77702 -5.3485427e-05 -5.3264136e-05 -6.0789861e-05 -4.6402285e-05 -329.77702 0 498500 -329.77702 -329.77702 -2.5116256e-09 2.9001095e-08 1.4950254e-08 -5.1486226e-08 -329.77702 0 498534 -329.77702 -329.77702 1.9971636e-07 2.5317033e-07 3.4722416e-07 -1.2454125e-09 -329.77702 0 Loop time of 0.557924 on 1 procs for 733 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 = -329.776922467 -329.777016092 -329.777016092 Force two-norm initial, final = 0.142225 5.34602e-10 Force max component initial, final = 0.135515 4.31122e-10 Final line search alpha, max atom move = 1 4.31122e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47641 | 0.47641 | 0.47641 | 0.0 | 85.39 Neigh | 0.011795 | 0.011795 | 0.011795 | 0.0 | 2.11 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 2.95 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.05242 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 498534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498534 -329.79558 -329.79558 -96.947637 -2.3338589 -21.334212 -267.17484 -329.79558 0 498600 -329.79605 -329.79605 -7.0558668 -1.5420876 -15.068425 -4.557088 -329.79605 0 498700 -329.79605 -329.79605 0.49735529 0.4321069 0.61197299 0.44798597 -329.79605 0 498800 -329.79605 -329.79605 0.06420438 0.049708558 0.077850873 0.065053709 -329.79605 0 498861 -329.79605 -329.79605 -0.0062524438 -0.0068611953 -0.0035880722 -0.0083080638 -329.79605 0 Loop time of 0.301101 on 1 procs for 327 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 = -329.795579006 -329.796053651 -329.796053651 Force two-norm initial, final = 0.344699 1.83722e-05 Force max component initial, final = 0.331733 1.03157e-05 Final line search alpha, max atom move = 1 1.03157e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25042 | 0.25042 | 0.25042 | 0.0 | 83.17 Neigh | 0.017188 | 0.017188 | 0.017188 | 0.0 | 5.71 Comm | 0.008826 | 0.008826 | 0.008826 | 0.0 | 2.93 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.11 Other | | 0.02429 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 498861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498861 -329.82453 -329.82453 -141.5474 22.427908 -33.927735 -413.14238 -329.82453 0 498900 -329.82561 -329.82561 6.9535175 8.8082948 4.1654129 7.8868447 -329.82561 0 499000 -329.82565 -329.82565 -2.9632176 -1.9899061 -4.2045491 -2.6951976 -329.82565 0 499100 -329.82565 -329.82565 -1.3595651 -0.64871993 -1.6735613 -1.756414 -329.82565 0 499200 -329.82565 -329.82565 -0.96947929 -0.90073935 -0.76619532 -1.2415032 -329.82565 0 499300 -329.82565 -329.82565 0.76467107 -0.12696111 2.3452035 0.0757708 -329.82565 0 499400 -329.82565 -329.82565 0.5427571 0.73310902 1.4278149 -0.53265259 -329.82565 0 499500 -329.82565 -329.82565 0.34761963 0.75695801 0.52525119 -0.23935032 -329.82565 0 499600 -329.82565 -329.82565 0.0011085954 0.0018370695 0.011522257 -0.01003354 -329.82565 0 499700 -329.82565 -329.82565 -8.875604e-05 0.00056450205 -0.00036535046 -0.00046541971 -329.82565 0 499800 -329.82565 -329.82565 0.00056125195 0.00030311215 0.00066147315 0.00071917056 -329.82565 0 499900 -329.82565 -329.82565 -2.6097244e-05 -2.8267816e-05 -2.5852411e-05 -2.4171504e-05 -329.82565 0 500000 -329.82565 -329.82565 -2.6629153e-07 -2.9140274e-07 -1.6180463e-07 -3.4566722e-07 -329.82565 0 500010 -329.82565 -329.82565 -2.2728864e-08 -2.1501768e-08 -2.4683548e-08 -2.2001277e-08 -329.82565 0 Loop time of 1.00659 on 1 procs for 1149 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 = -329.824527284 -329.825651139 -329.825651139 Force two-norm initial, final = 0.533158 6.01324e-11 Force max component initial, final = 0.512926 3.06414e-11 Final line search alpha, max atom move = 1 3.06414e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86348 | 0.86348 | 0.86348 | 0.0 | 85.78 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 2.41 Comm | 0.035649 | 0.035649 | 0.035649 | 0.0 | 3.54 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.11 Other | | 0.08191 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500010 -329.8632 -329.8632 -187.82634 37.776254 -46.293645 -554.96162 -329.8632 0 500100 -329.86524 -329.86524 7.2851593 6.4669222 5.3937238 9.9948318 -329.86524 0 500200 -329.86525 -329.86525 1.0075274 1.02422 1.0132894 0.98507266 -329.86525 0 500300 -329.86525 -329.86525 0.45406502 0.32096912 0.61630435 0.42492158 -329.86525 0 500400 -329.86525 -329.86525 0.044977137 -0.21205379 0.34488432 0.002100882 -329.86525 0 500500 -329.86525 -329.86525 0.094497438 0.06581861 0.13510409 0.082569611 -329.86525 0 500600 -329.86525 -329.86525 0.0044543484 -0.0039818626 0.014455546 0.0028893613 -329.86525 0 500700 -329.86525 -329.86525 0.020652966 0.024818244 0.013539429 0.023601226 -329.86525 0 500800 -329.86525 -329.86525 2.1769544e-05 8.0463277e-06 5.4247752e-05 3.0145517e-06 -329.86525 0 500900 -329.86525 -329.86525 1.3938756e-06 2.3434577e-06 1.4859545e-06 3.5221458e-07 -329.86525 0 500934 -329.86525 -329.86525 -9.5458255e-08 -3.9878634e-08 -2.2011896e-07 -2.6377176e-08 -329.86525 0 Loop time of 0.732747 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 = -329.863199623 -329.865247288 -329.865247288 Force two-norm initial, final = 0.716304 3.0092e-10 Force max component initial, final = 0.68891 2.73204e-10 Final line search alpha, max atom move = 1 2.73204e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61763 | 0.61763 | 0.61763 | 0.0 | 84.29 Neigh | 0.024279 | 0.024279 | 0.024279 | 0.0 | 3.31 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 3.00 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.06785 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 500934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500934 -329.91158 -329.91158 -238.29527 35.774891 -57.267828 -693.39287 -329.91158 0 501000 -329.9148 -329.9148 -2.7605266 0.3533759 -22.035326 13.40037 -329.9148 0 501100 -329.91483 -329.91483 1.8797205 -2.430957 1.4976897 6.5724289 -329.91483 0 501200 -329.91483 -329.91483 -0.57016432 0.056353225 -0.9011637 -0.86568248 -329.91483 0 501300 -329.91483 -329.91483 -0.031606122 0.17187286 -0.0020769021 -0.26461432 -329.91483 0 501400 -329.91483 -329.91483 -0.0010162604 -0.005294194 -0.0086822045 0.010927617 -329.91483 0 501500 -329.91483 -329.91483 -0.00017918224 -0.0018108011 0.00127674 -3.4856265e-06 -329.91483 0 501600 -329.91483 -329.91483 -8.3645753e-05 -0.00010807472 -5.4747433e-05 -8.8115105e-05 -329.91483 0 501700 -329.91483 -329.91483 -3.5813866e-08 9.7857654e-07 5.8627756e-07 -1.6722957e-06 -329.91483 0 501756 -329.91483 -329.91483 -2.4305221e-08 -3.809751e-08 -4.5193721e-08 1.0375567e-08 -329.91483 0 Loop time of 0.643491 on 1 procs for 822 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911578149 -329.914826748 -329.914826748 Force two-norm initial, final = 0.893606 1.14828e-10 Force max component initial, final = 0.860608 5.60807e-11 Final line search alpha, max atom move = 1 5.60807e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5369 | 0.5369 | 0.5369 | 0.0 | 83.44 Neigh | 0.02779 | 0.02779 | 0.02779 | 0.0 | 4.32 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 3.02 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.05849 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 501756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501756 -329.96977 -329.96977 -281.97264 34.112016 -63.375563 -816.65437 -329.96977 0 501800 -329.97423 -329.97423 5.0982691 26.410793 -1.9796494 -9.136336 -329.97423 0 501900 -329.97437 -329.97437 3.8425282 -1.1799445 3.5631275 9.1444015 -329.97437 0 502000 -329.97438 -329.97438 -0.99299669 -1.539262 0.11126355 -1.5509917 -329.97438 0 502100 -329.97438 -329.97438 -0.23007089 -0.28516376 -0.020216377 -0.38483255 -329.97438 0 502200 -329.97438 -329.97438 0.048621609 0.058956746 0.018702861 0.06820522 -329.97438 0 502300 -329.97438 -329.97438 0.29151642 0.18352887 0.37123745 0.31978295 -329.97438 0 502400 -329.97438 -329.97438 0.001902374 0.00083432107 0.002295946 0.002576855 -329.97438 0 502500 -329.97438 -329.97438 -0.0007163336 -0.00052575363 -0.00077834246 -0.00084490472 -329.97438 0 502600 -329.97438 -329.97438 -1.1876883e-05 -1.1781138e-05 -1.1952133e-05 -1.1897378e-05 -329.97438 0 502700 -329.97438 -329.97438 -6.0035361e-10 -4.4784176e-09 8.1022749e-10 1.8671293e-09 -329.97438 0 502771 -329.97438 -329.97438 -6.5376843e-09 -8.7846053e-09 -1.7178796e-09 -9.1105679e-09 -329.97438 0 Loop time of 0.793184 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.969771213 -329.974376557 -329.974376557 Force two-norm initial, final = 1.05128 2.29685e-11 Force max component initial, final = 1.01337 1.13066e-11 Final line search alpha, max atom move = 1 1.13066e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65908 | 0.65908 | 0.65908 | 0.0 | 83.09 Neigh | 0.037135 | 0.037135 | 0.037135 | 0.0 | 4.68 Comm | 0.0242 | 0.0242 | 0.0242 | 0.0 | 3.05 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.11 Other | | 0.07167 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 502771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502771 -330.03691 -330.03691 -307.37706 46.208267 -62.396099 -905.94336 -330.03691 0 502800 -330.0424 -330.0424 18.713724 -36.72409 -41.887998 134.75326 -330.0424 0 502900 -330.04275 -330.04275 -5.3291246 -5.922361 -2.2757685 -7.7892444 -330.04275 0 503000 -330.04276 -330.04276 0.015936573 0.3740486 -0.64327751 0.31703863 -330.04276 0 503100 -330.04276 -330.04276 -0.3764403 -0.4998483 0.47675809 -1.1062307 -330.04276 0 503200 -330.04276 -330.04276 0.094437068 0.050705079 0.18209921 0.050506913 -330.04276 0 503300 -330.04276 -330.04276 0.036844848 0.051562149 -0.013180493 0.072152889 -330.04276 0 503400 -330.04276 -330.04276 0.13606638 0.21304099 0.057922296 0.13723584 -330.04276 0 503500 -330.04276 -330.04276 -0.0065690356 -0.0091483925 0.0012433809 -0.011802095 -330.04276 0 503600 -330.04276 -330.04276 0.011955662 0.0068335794 0.016017223 0.013016184 -330.04276 0 503640 -330.04276 -330.04276 -0.00029827288 -0.00040531961 -0.00010370679 -0.00038579224 -330.04276 0 Loop time of 0.680965 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.036908326 -330.042761515 -330.042761515 Force two-norm initial, final = 1.16627 7.31993e-07 Force max component initial, final = 1.12388 5.02597e-07 Final line search alpha, max atom move = 1 5.02597e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55958 | 0.55958 | 0.55958 | 0.0 | 82.18 Neigh | 0.03939 | 0.03939 | 0.03939 | 0.0 | 5.78 Comm | 0.020984 | 0.020984 | 0.020984 | 0.0 | 3.08 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.12 Other | | 0.06003 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 114 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 : 503640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503640 -330.11024 -330.11024 -314.63991 60.579086 -57.579892 -946.91893 -330.11024 0 503700 -330.11684 -330.11684 17.953785 45.36916 -16.643696 25.135891 -330.11684 0 503800 -330.11695 -330.11695 -4.8020989 -5.6781925 -6.1462644 -2.5818399 -330.11695 0 503900 -330.11696 -330.11696 -0.966838 -1.253804 -0.2802469 -1.3664631 -330.11696 0 504000 -330.11696 -330.11696 0.56394043 0.44357297 0.37557761 0.87267071 -330.11696 0 504100 -330.11696 -330.11696 0.016944428 0.022641118 0.011278699 0.016913467 -330.11696 0 504200 -330.11696 -330.11696 7.853471e-05 3.2653977e-05 -0.00013359988 0.00033655003 -330.11696 0 504214 -330.11696 -330.11696 0.00019761029 0.00041980502 0.00019423415 -2.1208295e-05 -330.11696 0 Loop time of 0.441823 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.110237573 -330.116956524 -330.116956524 Force two-norm initial, final = 1.22058 8.75676e-07 Force max component initial, final = 1.17439 5.20389e-07 Final line search alpha, max atom move = 1 5.20389e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35711 | 0.35711 | 0.35711 | 0.0 | 80.83 Neigh | 0.032913 | 0.032913 | 0.032913 | 0.0 | 7.45 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 3.11 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.11 Other | | 0.03745 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 504214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504214 -330.18507 -330.18507 -309.47697 59.21796 -53.042844 -934.60602 -330.18507 0 504300 -330.192 -330.192 -0.356184 -3.2145902 5.0750832 -2.929045 -330.192 0 504400 -330.19207 -330.19207 0.21994998 0.364034 0.24996869 0.045847258 -330.19207 0 504500 -330.19207 -330.19207 0.139524 0.19110287 0.092132642 0.13533648 -330.19207 0 504600 -330.19207 -330.19207 -0.00013983273 -2.7981208e-05 -0.00043026914 3.8752147e-05 -330.19207 0 504676 -330.19207 -330.19207 -1.9400519e-06 0.00021425155 0.00013069411 -0.00035076581 -330.19207 0 Loop time of 0.370538 on 1 procs for 462 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 = -330.185069114 -330.192073661 -330.192073661 Force two-norm initial, final = 1.20647 5.38179e-07 Force max component initial, final = 1.1588 4.35012e-07 Final line search alpha, max atom move = 1 4.35012e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29632 | 0.29632 | 0.29632 | 0.0 | 79.97 Neigh | 0.030143 | 0.030143 | 0.030143 | 0.0 | 8.14 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 3.20 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.09 Other | | 0.03176 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 504676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504676 -330.25519 -330.25519 -293.10828 35.673781 -49.518784 -865.47984 -330.25519 0 504700 -330.26127 -330.26127 -66.27822 -51.065307 -33.611399 -114.15795 -330.26127 0 504800 -330.26171 -330.26171 -9.9969619 -19.527611 0.97469087 -11.437966 -330.26171 0 504900 -330.26172 -330.26172 0.099585198 -0.12643191 -0.62979383 1.0549813 -330.26172 0 505000 -330.26172 -330.26172 0.02760605 0.50329303 -0.4573013 0.036826422 -330.26172 0 505100 -330.26172 -330.26172 -0.08714096 -0.12473379 -0.31755172 0.18086263 -330.26172 0 505200 -330.26172 -330.26172 0.00081757109 0.0051232442 0.0055942472 -0.0082647782 -330.26172 0 505252 -330.26172 -330.26172 -0.00033132766 -0.00049503945 -0.00072434236 0.00022539882 -330.26172 0 Loop time of 0.458144 on 1 procs for 576 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 = -330.255192143 -330.261720095 -330.261720095 Force two-norm initial, final = 1.11815 2.01579e-06 Force max component initial, final = 1.07281 8.97662e-07 Final line search alpha, max atom move = 1 8.97662e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36819 | 0.36819 | 0.36819 | 0.0 | 80.37 Neigh | 0.035073 | 0.035073 | 0.035073 | 0.0 | 7.66 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.18 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.11 Other | | 0.03968 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505252 -330.31338 -330.31338 -257.20052 -3.7300451 -44.026612 -723.8449 -330.31338 0 505300 -330.31828 -330.31828 -4.0091832 -8.2825563 5.8290409 -9.5740341 -330.31828 0 505400 -330.31845 -330.31845 -0.30001584 1.6103946 -3.0303328 0.51989065 -330.31845 0 505500 -330.31845 -330.31845 -1.2147233 -0.49260759 -1.9042189 -1.2473433 -330.31845 0 505600 -330.31845 -330.31845 -0.26064831 -0.465643 -0.082054505 -0.23424743 -330.31845 0 505700 -330.31845 -330.31845 -0.033465823 0.020567239 -0.061027899 -0.059936809 -330.31845 0 505777 -330.31845 -330.31845 0.0035658508 0.0037236366 0.0030863186 0.003887597 -330.31845 0 Loop time of 0.433276 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313383337 -330.318454835 -330.318454835 Force two-norm initial, final = 0.936249 8.33806e-06 Force max component initial, final = 0.897023 4.81869e-06 Final line search alpha, max atom move = 1 4.81869e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34295 | 0.34295 | 0.34295 | 0.0 | 79.15 Neigh | 0.03825 | 0.03825 | 0.03825 | 0.0 | 8.83 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.23 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.11 Other | | 0.03751 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 505777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505777 -330.35226 -330.35226 -182.52985 -39.922611 -30.224486 -477.44244 -330.35226 0 505800 -330.35466 -330.35466 -12.725361 -13.547213 10.63427 -35.263139 -330.35466 0 505900 -330.35485 -330.35485 5.1600408 -3.6302659 11.777283 7.3331047 -330.35485 0 506000 -330.35485 -330.35485 0.77469613 0.3546503 0.87274353 1.0966946 -330.35485 0 506100 -330.35485 -330.35485 0.29305694 0.63801117 0.34098673 -0.099827064 -330.35485 0 506200 -330.35485 -330.35485 0.05543961 0.05054393 0.057400847 0.058374054 -330.35485 0 506300 -330.35485 -330.35485 0.02566465 0.032725959 0.03208131 0.01218668 -330.35485 0 506400 -330.35485 -330.35485 0.035890111 0.092113652 0.05648953 -0.040932848 -330.35485 0 506500 -330.35485 -330.35485 -0.013958215 0.0078425208 -0.0065311671 -0.043185999 -330.35485 0 506558 -330.35485 -330.35485 -0.00014160249 -0.0014853833 0.0012372896 -0.0001767138 -330.35485 0 Loop time of 0.63654 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352259141 -330.354854735 -330.354854735 Force two-norm initial, final = 0.62126 2.4147e-06 Force max component initial, final = 0.591534 1.83977e-06 Final line search alpha, max atom move = 1 1.83977e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52494 | 0.52494 | 0.52494 | 0.0 | 82.47 Neigh | 0.033381 | 0.033381 | 0.033381 | 0.0 | 5.24 Comm | 0.019537 | 0.019537 | 0.019537 | 0.0 | 3.07 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.11 Other | | 0.05784 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 506558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506558 -330.36608 -330.36608 -46.288917 -45.306546 1.9620897 -95.522295 -330.36608 0 506600 -330.36639 -330.36639 -3.1251111 8.2857801 -20.957811 3.2966982 -330.36639 0 506700 -330.3664 -330.3664 0.20332129 -2.21281 -0.87561564 3.6983895 -330.3664 0 506800 -330.3664 -330.3664 0.28933942 -0.51882334 1.0835515 0.30329005 -330.3664 0 506900 -330.3664 -330.3664 0.93912915 1.4627012 0.34446601 1.0102202 -330.3664 0 507000 -330.36641 -330.36641 -0.3540335 -1.0644196 -1.0289948 1.0313139 -330.36641 0 507100 -330.36641 -330.36641 -0.043339542 -0.05859189 -0.037425233 -0.034001504 -330.36641 0 507168 -330.36641 -330.36641 -0.00062995109 0.0080023624 0.005594683 -0.015486899 -330.36641 0 Loop time of 0.476396 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366076268 -330.366407802 -330.366407802 Force two-norm initial, final = 0.145589 2.27477e-05 Force max component initial, final = 0.118327 1.91844e-05 Final line search alpha, max atom move = 1 1.91844e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40345 | 0.40345 | 0.40345 | 0.0 | 84.69 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.92 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 3.01 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.04404 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 507168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507168 -330.35143 -330.35143 142.81968 -26.975328 59.034953 396.39941 -330.35143 0 507200 -330.35271 -330.35271 -11.796642 1.5235872 -33.567605 -3.3459095 -330.35271 0 507300 -330.35277 -330.35277 0.36233872 0.38851794 1.6615445 -0.96304629 -330.35277 0 507400 -330.35277 -330.35277 -0.026530592 0.0014535546 -0.043378225 -0.037667104 -330.35277 0 507500 -330.35277 -330.35277 -0.0037015667 -0.0046093424 -0.0048286857 -0.001666672 -330.35277 0 507561 -330.35277 -330.35277 -4.2140158e-05 0.0002180863 0.00016317851 -0.00050768528 -330.35277 0 Loop time of 0.310375 on 1 procs for 393 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 = -330.351430226 -330.352774239 -330.352774239 Force two-norm initial, final = 0.518447 8.34626e-07 Force max component initial, final = 0.491011 6.28786e-07 Final line search alpha, max atom move = 1 6.28786e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25167 | 0.25167 | 0.25167 | 0.0 | 81.09 Neigh | 0.020952 | 0.020952 | 0.020952 | 0.0 | 6.75 Comm | 0.0096936 | 0.0096936 | 0.0096936 | 0.0 | 3.12 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.11 Other | | 0.02763 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 507561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507561 -330.31368 -330.31368 246.96454 -51.083822 99.781793 692.19566 -330.31368 0 507600 -330.31714 -330.31714 17.080017 4.8828837 44.964088 1.3930777 -330.31714 0 507700 -330.31728 -330.31728 0.45245583 0.46419658 1.1594056 -0.26623467 -330.31728 0 507800 -330.31728 -330.31728 0.84046623 1.2164587 -0.16813308 1.4730731 -330.31728 0 507900 -330.31728 -330.31728 0.61756184 0.073955169 0.29374145 1.4849889 -330.31728 0 508000 -330.31728 -330.31728 -0.032637418 -0.039402618 -0.034414727 -0.02409491 -330.31728 0 508100 -330.31728 -330.31728 -0.0010778963 -0.00079460306 0.00085270969 -0.0032917955 -330.31728 0 508200 -330.31728 -330.31728 -0.0020841685 -0.0012306791 -0.00064152257 -0.0043803039 -330.31728 0 508299 -330.31728 -330.31728 -1.1795482e-06 3.3283122e-06 -5.5414362e-06 -1.3255207e-06 -330.31728 0 Loop time of 0.564614 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.31367552 -330.317277445 -330.317277445 Force two-norm initial, final = 0.903704 2.41044e-08 Force max component initial, final = 0.857499 6.86556e-09 Final line search alpha, max atom move = 1 6.86556e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47184 | 0.47184 | 0.47184 | 0.0 | 83.57 Neigh | 0.023958 | 0.023958 | 0.023958 | 0.0 | 4.24 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.02 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.11 Other | | 0.05102 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 508299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508299 -330.2616 -330.2616 290.41657 -84.225444 121.34693 834.12822 -330.2616 0 508300 -330.2619 -330.2619 -298.88955 -457.65066 -344.30306 -94.71492 -330.2619 0 508400 -330.26655 -330.26655 -8.1468009 -19.239654 -9.6427 4.4419515 -330.26655 0 508500 -330.26658 -330.26658 -0.20839798 0.12249965 -0.18948193 -0.55821167 -330.26658 0 508600 -330.26658 -330.26658 -0.63994786 -0.47983343 -0.36795973 -1.0720504 -330.26658 0 508700 -330.26658 -330.26658 -1.2989087 -1.2633336 -1.1937125 -1.4396799 -330.26658 0 508800 -330.26658 -330.26658 -0.0014483147 0.01207002 -0.011326501 -0.0050884636 -330.26658 0 508837 -330.26658 -330.26658 -0.0047291256 -0.0037445271 -0.0013128401 -0.0091300095 -330.26658 0 Loop time of 0.437467 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.261596461 -330.266576254 -330.266576254 Force two-norm initial, final = 1.09153 1.24801e-05 Force max component initial, final = 1.0335 1.131e-05 Final line search alpha, max atom move = 1 1.131e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35458 | 0.35458 | 0.35458 | 0.0 | 81.05 Neigh | 0.029564 | 0.029564 | 0.029564 | 0.0 | 6.76 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 3.13 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.11 Other | | 0.03903 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 508837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508837 -330.20228 -330.20228 301.46089 -106.73863 128.91458 882.20673 -330.20228 0 508900 -330.20759 -330.20759 -11.267753 -9.7327226 -34.884289 10.813753 -330.20759 0 509000 -330.20766 -330.20766 -1.873536 1.3378587 -4.3838035 -2.574663 -330.20766 0 509100 -330.20766 -330.20766 -1.8656497 -3.7918611 -1.8087732 0.0036852416 -330.20766 0 509200 -330.20766 -330.20766 0.93659558 0.93106514 0.74067271 1.1380489 -330.20766 0 509300 -330.20766 -330.20766 0.0026826306 0.021562329 -0.0091745925 -0.004339845 -330.20766 0 509400 -330.20766 -330.20766 0.0018982293 0.0041509693 -0.0003718598 0.0019155784 -330.20766 0 509428 -330.20766 -330.20766 0.00041180497 0.0014785962 0.0015382008 -0.0017813821 -330.20766 0 Loop time of 0.469103 on 1 procs for 591 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 = -330.202281087 -330.207657497 -330.207657497 Force two-norm initial, final = 1.15644 3.48249e-06 Force max component initial, final = 1.09329 2.20717e-06 Final line search alpha, max atom move = 1 2.20717e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3822 | 0.3822 | 0.3822 | 0.0 | 81.47 Neigh | 0.030107 | 0.030107 | 0.030107 | 0.0 | 6.42 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 3.12 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.04154 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 509428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509428 -330.14151 -330.14151 294.54018 -110.55113 127.23449 866.93717 -330.14151 0 509500 -330.1465 -330.1465 -12.840079 6.7100361 -8.5673663 -36.662908 -330.1465 0 509600 -330.14655 -330.14655 0.79107488 0.87909911 0.89272845 0.60139707 -330.14655 0 509700 -330.14655 -330.14655 0.086120378 0.31240826 0.002496454 -0.056543576 -330.14655 0 509800 -330.14655 -330.14655 -0.18221878 -0.19243352 -0.19368515 -0.16053767 -330.14655 0 509900 -330.14655 -330.14655 -0.0012432303 -0.00090760313 -0.0011832473 -0.0016388404 -330.14655 0 509939 -330.14655 -330.14655 0.00019031471 0.00019870129 5.7890198e-05 0.00031435266 -330.14655 0 Loop time of 0.437041 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.141505268 -330.146546247 -330.146546247 Force two-norm initial, final = 1.13665 4.68535e-07 Force max component initial, final = 1.07459 3.89578e-07 Final line search alpha, max atom move = 1 3.89578e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3549 | 0.3549 | 0.3549 | 0.0 | 81.21 Neigh | 0.027461 | 0.027461 | 0.027461 | 0.0 | 6.28 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 3.16 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.13 Other | | 0.04022 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 509939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509939 -330.08384 -330.08384 277.21222 -94.286711 119.88029 806.04307 -330.08384 0 510000 -330.08804 -330.08804 -17.313909 5.115544 -34.394365 -22.662905 -330.08804 0 510100 -330.0881 -330.0881 -0.16871011 -0.33428416 -0.38772072 0.21587454 -330.0881 0 510200 -330.0881 -330.0881 -0.72290603 -0.81441414 -0.9304963 -0.42380765 -330.0881 0 510300 -330.0881 -330.0881 -0.016119284 -0.023510505 -0.019062407 -0.0057849402 -330.0881 0 510400 -330.0881 -330.0881 -2.0174645e-06 1.8183171e-06 4.0924433e-05 -4.8795144e-05 -330.0881 0 510500 -330.0881 -330.0881 -5.2967496e-07 -6.0444652e-07 -5.643302e-07 -4.2024818e-07 -330.0881 0 510555 -330.0881 -330.0881 1.1348506e-08 2.2276327e-08 2.2506423e-08 -1.0737233e-08 -330.0881 0 Loop time of 0.513953 on 1 procs for 616 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 = -330.083840191 -330.088096974 -330.088096974 Force two-norm initial, final = 1.05514 7.36529e-11 Force max component initial, final = 0.999316 2.79074e-11 Final line search alpha, max atom move = 1 2.79074e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4186 | 0.4186 | 0.4186 | 0.0 | 81.45 Neigh | 0.031259 | 0.031259 | 0.031259 | 0.0 | 6.08 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 3.13 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.04728 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 510555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510555 -330.03272 -330.03272 249.86246 -68.120686 107.43183 710.27624 -330.03272 0 510600 -330.03589 -330.03589 -26.433358 -30.835916 -15.284249 -33.179908 -330.03589 0 510700 -330.03596 -330.03596 -0.90147427 -1.3288178 0.23132188 -1.6069269 -330.03596 0 510800 -330.03596 -330.03596 -0.18386291 0.4379871 -0.6938301 -0.29574574 -330.03596 0 510900 -330.03596 -330.03596 0.12380823 -0.40590633 0.72743102 0.049900003 -330.03596 0 511000 -330.03596 -330.03596 -0.64435784 -0.56594204 -0.68665891 -0.68047257 -330.03596 0 511100 -330.03596 -330.03596 -0.062584568 -0.016131158 -0.085720686 -0.085901861 -330.03596 0 511200 -330.03596 -330.03596 0.0075296645 0.048001109 -0.026246412 0.00083429676 -330.03596 0 511300 -330.03596 -330.03596 -0.0098185926 0.00094312012 -0.0014314668 -0.028967431 -330.03596 0 511400 -330.03596 -330.03596 -4.5048221e-07 -3.7049633e-06 2.0602369e-06 2.9327969e-07 -330.03596 0 511482 -330.03596 -330.03596 -9.0349329e-09 4.1408244e-09 -1.6060708e-09 -2.9639552e-08 -330.03596 0 Loop time of 0.720232 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.032715684 -330.035964506 -330.035964506 Force two-norm initial, final = 0.927585 8.01329e-11 Force max component initial, final = 0.880767 3.67503e-11 Final line search alpha, max atom move = 1 3.67503e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60558 | 0.60558 | 0.60558 | 0.0 | 84.08 Neigh | 0.025141 | 0.025141 | 0.025141 | 0.0 | 3.49 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 3.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.06666 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511482 -329.99027 -329.99027 209.87494 -46.699747 88.67005 587.6545 -329.99027 0 511500 -329.99233 -329.99233 -12.679452 18.262321 -26.072427 -30.228248 -329.99233 0 511600 -329.99247 -329.99247 -0.9307952 -1.6973632 0.12741905 -1.2224414 -329.99247 0 511700 -329.99247 -329.99247 -0.035641772 -0.24948299 -0.052347993 0.19490566 -329.99247 0 511800 -329.99247 -329.99247 -0.08192169 -0.014898405 0.033602034 -0.2644687 -329.99247 0 511900 -329.99247 -329.99247 0.001163933 -0.015810674 -0.0031608053 0.022463279 -329.99247 0 512000 -329.99247 -329.99247 0.0016913066 0.0016940681 0.001351548 0.0020283037 -329.99247 0 512100 -329.99247 -329.99247 1.6866244e-06 2.6673684e-06 7.5950401e-07 1.6330009e-06 -329.99247 0 512200 -329.99247 -329.99247 3.1016564e-06 1.9964003e-06 4.2367336e-06 3.0718354e-06 -329.99247 0 512277 -329.99247 -329.99247 1.8114871e-08 1.8197972e-08 2.451553e-08 1.1631111e-08 -329.99247 0 Loop time of 0.603367 on 1 procs for 795 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.990274517 -329.992470358 -329.992470358 Force two-norm initial, final = 0.765842 4.10735e-11 Force max component initial, final = 0.728853 3.04105e-11 Final line search alpha, max atom move = 1 3.04105e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.50078 | 0.50078 | 0.0 | 83.00 Neigh | 0.028841 | 0.028841 | 0.028841 | 0.0 | 4.78 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 3.03 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.12 Other | | 0.05463 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 512277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512277 -329.95758 -329.95758 162.58803 -26.913364 65.649037 449.02842 -329.95758 0 512300 -329.95876 -329.95876 -23.999853 -30.029667 -37.860873 -4.1090189 -329.95876 0 512400 -329.95885 -329.95885 -3.9760325 -2.8568931 0.40801221 -9.4792165 -329.95885 0 512500 -329.95885 -329.95885 -0.67162674 -0.33533943 -0.87452274 -0.80501804 -329.95885 0 512600 -329.95885 -329.95885 -0.14330518 -0.43176569 -0.0075079204 0.0093580707 -329.95885 0 512700 -329.95885 -329.95885 -0.091768207 -0.07623356 -0.088442455 -0.11062861 -329.95885 0 512800 -329.95885 -329.95885 -0.027475598 -0.0084761006 -0.030364351 -0.043586343 -329.95885 0 512900 -329.95885 -329.95885 -0.0061873196 -0.01111989 0.0019276427 -0.0093697114 -329.95885 0 513000 -329.95885 -329.95885 -0.011565963 -0.0091954783 -0.017966602 -0.0075358098 -329.95885 0 513100 -329.95885 -329.95885 -2.3448556e-05 -1.486557e-06 -4.4991435e-05 -2.3867676e-05 -329.95885 0 513200 -329.95885 -329.95885 -6.2862687e-08 1.5847588e-06 4.3852592e-07 -2.2118728e-06 -329.95885 0 513263 -329.95885 -329.95885 1.1826286e-08 1.3456665e-08 2.2718208e-09 1.9750373e-08 -329.95885 0 Loop time of 0.731857 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.957579026 -329.958847589 -329.958847589 Force two-norm initial, final = 0.583567 3.91736e-11 Force max component initial, final = 0.557012 2.44988e-11 Final line search alpha, max atom move = 1 2.44988e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62111 | 0.62111 | 0.62111 | 0.0 | 84.87 Neigh | 0.020686 | 0.020686 | 0.020686 | 0.0 | 2.83 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 2.98 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.11 Other | | 0.06727 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513263 -329.93542 -329.93542 113.98778 -3.1899789 42.313444 302.83989 -329.93542 0 513300 -329.93596 -329.93596 13.139595 15.525352 3.4410156 20.452417 -329.93596 0 513400 -329.93599 -329.93599 -0.24843031 -0.47288546 0.55149317 -0.82389864 -329.93599 0 513500 -329.93599 -329.93599 -0.18925502 -0.32673479 -0.3800992 0.13906895 -329.93599 0 513600 -329.93599 -329.93599 -0.10431258 -0.14140143 -0.15606904 -0.015467268 -329.93599 0 513700 -329.93599 -329.93599 -0.0016505425 -0.013896197 -0.00098483677 0.0099294058 -329.93599 0 513800 -329.93599 -329.93599 -0.0002019424 0.00034828869 -0.00035374449 -0.0006003714 -329.93599 0 513900 -329.93599 -329.93599 4.1357805e-05 2.210535e-05 5.3050238e-05 4.8917825e-05 -329.93599 0 514000 -329.93599 -329.93599 1.8009256e-09 -1.4176238e-08 -1.4938676e-07 1.6896578e-07 -329.93599 0 514074 -329.93599 -329.93599 -5.3615908e-10 -1.1052033e-09 -2.58078e-10 -2.4519591e-10 -329.93599 0 Loop time of 0.583079 on 1 procs for 811 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 = -329.935415784 -329.935986501 -329.935986501 Force two-norm initial, final = 0.392146 3.09125e-12 Force max component initial, final = 0.375719 1.37133e-12 Final line search alpha, max atom move = 1 1.37133e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49651 | 0.49651 | 0.49651 | 0.0 | 85.15 Neigh | 0.015368 | 0.015368 | 0.015368 | 0.0 | 2.64 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 2.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.11 Other | | 0.05304 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 514074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514074 -329.92458 -329.92458 58.796846 7.7463659 19.934678 148.70949 -329.92458 0 514100 -329.92471 -329.92471 2.1246492 5.3225539 -2.8987685 3.9501622 -329.92471 0 514200 -329.92472 -329.92472 0.41932536 -0.79505295 1.5777529 0.47527609 -329.92472 0 514300 -329.92472 -329.92472 0.33801347 -0.029625702 0.45628643 0.58737969 -329.92472 0 514400 -329.92472 -329.92472 0.29942179 0.32960472 0.14959969 0.41906098 -329.92472 0 514500 -329.92472 -329.92472 -0.0049633336 -0.018712694 0.037610808 -0.033788114 -329.92472 0 514600 -329.92472 -329.92472 -0.0057142703 -0.0073307529 -0.018223735 0.0084116775 -329.92472 0 514651 -329.92472 -329.92472 0.0019385738 0.010044789 -0.012563498 0.0083344306 -329.92472 0 Loop time of 0.416598 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.924579609 -329.924717827 -329.924717827 Force two-norm initial, final = 0.192365 2.47107e-05 Force max component initial, final = 0.184515 1.55894e-05 Final line search alpha, max atom move = 1 1.55894e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34813 | 0.34813 | 0.34813 | 0.0 | 83.56 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 4.43 Comm | 0.012672 | 0.012672 | 0.012672 | 0.0 | 3.04 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.03671 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514651 -329.92546 -329.92546 -5.1474597 -1.7620953 -1.9764826 -11.703801 -329.92546 0 514700 -329.92547 -329.92547 -0.86024398 -1.0377208 -0.73990485 -0.80310625 -329.92547 0 514800 -329.92547 -329.92547 -0.49984612 -1.3402814 0.55597442 -0.71523135 -329.92547 0 514900 -329.92547 -329.92547 -0.039525977 -0.17191247 0.093492701 -0.040158165 -329.92547 0 515000 -329.92547 -329.92547 0.069972258 0.10407909 0.022350174 0.083487514 -329.92547 0 515100 -329.92547 -329.92547 0.017567764 0.01600383 0.017593973 0.01910549 -329.92547 0 515125 -329.92547 -329.92547 -0.0058462708 -0.0058761327 -0.0053910267 -0.0062716531 -329.92547 0 Loop time of 0.361455 on 1 procs for 474 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.92545657 -329.925473937 -329.925473937 Force two-norm initial, final = 0.0233967 1.26768e-05 Force max component initial, final = 0.0145225 7.78206e-06 Final line search alpha, max atom move = 1 7.78206e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31065 | 0.31065 | 0.31065 | 0.0 | 85.95 Neigh | 0.0049489 | 0.0049489 | 0.0049489 | 0.0 | 1.37 Comm | 0.010607 | 0.010607 | 0.010607 | 0.0 | 2.93 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.12 Other | | 0.03471 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515125 -329.93785 -329.93785 -66.20494 -6.3754562 -23.842943 -168.39642 -329.93785 0 515200 -329.93808 -329.93808 0.18405197 -0.89285336 -1.350405 2.7954142 -329.93808 0 515300 -329.93808 -329.93808 -0.13194389 1.1491534 -0.382663 -1.1623221 -329.93808 0 515400 -329.93808 -329.93808 -0.11825164 0.63657453 -0.098545816 -0.89278363 -329.93808 0 515500 -329.93808 -329.93808 0.10294746 -0.050591653 0.17678449 0.18264955 -329.93808 0 515600 -329.93808 -329.93808 0.0021193826 -0.0041955522 -0.0046499556 0.015203656 -329.93808 0 515673 -329.93808 -329.93808 -0.0039995569 0.010469556 -0.0059141739 -0.016554052 -329.93808 0 Loop time of 0.403815 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.93784819 -329.938077038 -329.938077038 Force two-norm initial, final = 0.220628 2.64445e-05 Force max component initial, final = 0.208952 2.05409e-05 Final line search alpha, max atom move = 1 2.05409e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34306 | 0.34306 | 0.34306 | 0.0 | 84.95 Neigh | 0.01089 | 0.01089 | 0.01089 | 0.0 | 2.70 Comm | 0.011953 | 0.011953 | 0.011953 | 0.0 | 2.96 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.13 Other | | 0.03731 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 515673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515673 -329.96112 -329.96112 -117.7042 8.4929063 -46.116504 -315.48901 -329.96112 0 515700 -329.96181 -329.96181 -4.5720296 -15.83734 15.598859 -13.477608 -329.96181 0 515800 -329.96185 -329.96185 0.19875008 0.12592921 0.39265519 0.077665825 -329.96185 0 515900 -329.96185 -329.96185 -0.029920578 0.29141209 -0.24466111 -0.13651271 -329.96185 0 516000 -329.96185 -329.96185 -0.019537298 0.1727442 -0.23273955 0.0013834567 -329.96185 0 516100 -329.96185 -329.96185 -0.11035566 -0.13623931 -0.07473382 -0.12009385 -329.96185 0 516200 -329.96185 -329.96185 0.010066184 -0.00078490813 0.038195697 -0.0072122382 -329.96185 0 516233 -329.96185 -329.96185 0.00043116786 0.00083901115 0.00034586013 0.0001086323 -329.96185 0 Loop time of 0.43946 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 = -329.961120569 -329.961852291 -329.961852291 Force two-norm initial, final = 0.411204 1.79213e-06 Force max component initial, final = 0.391446 1.04087e-06 Final line search alpha, max atom move = 1 1.04087e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36853 | 0.36853 | 0.36853 | 0.0 | 83.86 Neigh | 0.015711 | 0.015711 | 0.015711 | 0.0 | 3.58 Comm | 0.013304 | 0.013304 | 0.013304 | 0.0 | 3.03 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.12 Other | | 0.04126 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 516233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516233 -329.99454 -329.99454 -166.41606 25.591019 -68.800668 -456.03852 -329.99454 0 516300 -329.996 -329.996 18.845668 -1.96026 -0.0080435514 58.505306 -329.996 0 516400 -329.99604 -329.99604 -0.54737829 -0.82125463 -0.65854271 -0.16233753 -329.99604 0 516500 -329.99604 -329.99604 -1.0145983 -1.1964179 -0.34036954 -1.5070074 -329.99604 0 516600 -329.99604 -329.99604 1.3769296 2.1962478 1.2895674 0.64497358 -329.99604 0 516700 -329.99604 -329.99604 -0.0024741405 -0.052381113 0.057481222 -0.01252253 -329.99604 0 516800 -329.99604 -329.99604 0.085200243 -0.10793021 0.21432504 0.1492059 -329.99604 0 516900 -329.99604 -329.99604 0.0080785382 0.016861342 0.0069314911 0.00044278147 -329.99604 0 516977 -329.99604 -329.99604 0.00018231189 0.0011510691 0.0011484277 -0.0017525611 -329.99604 0 Loop time of 0.6001 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.994541888 -329.996039005 -329.996039005 Force two-norm initial, final = 0.594177 3.01935e-06 Force max component initial, final = 0.565775 2.17439e-06 Final line search alpha, max atom move = 1 2.17439e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50283 | 0.50283 | 0.50283 | 0.0 | 83.79 Neigh | 0.021431 | 0.021431 | 0.021431 | 0.0 | 3.57 Comm | 0.018349 | 0.018349 | 0.018349 | 0.0 | 3.06 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.12 Other | | 0.05664 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516977 -330.03752 -330.03752 -213.80875 36.719845 -89.41019 -588.7359 -330.03752 0 517000 -330.03983 -330.03983 17.179469 106.87214 -1.9805453 -53.35319 -330.03983 0 517100 -330.04001 -330.04001 -0.20346104 0.71436424 1.0441206 -2.3688679 -330.04001 0 517200 -330.04001 -330.04001 -0.015050237 0.42717884 0.11767931 -0.59000886 -330.04001 0 517300 -330.04001 -330.04001 0.60607116 0.41637077 0.68614659 0.71569611 -330.04001 0 517400 -330.04001 -330.04001 0.0074583584 -0.025498233 0.045813606 0.0020597029 -330.04001 0 517500 -330.04001 -330.04001 0.0027728011 0.02125537 -0.03160564 0.018668673 -330.04001 0 517600 -330.04001 -330.04001 9.3125914e-05 1.7887988e-05 0.00024697019 1.4519563e-05 -330.04001 0 517700 -330.04001 -330.04001 2.9913635e-07 4.118455e-07 2.8910713e-07 1.9645642e-07 -330.04001 0 517795 -330.04001 -330.04001 3.302659e-08 4.3774729e-08 3.5357856e-08 1.9947185e-08 -330.04001 0 Loop time of 0.653024 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.037522723 -330.040010304 -330.040010304 Force two-norm initial, final = 0.766401 8.62179e-11 Force max component initial, final = 0.730297 5.42848e-11 Final line search alpha, max atom move = 1 5.42848e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54227 | 0.54227 | 0.54227 | 0.0 | 83.04 Neigh | 0.028469 | 0.028469 | 0.028469 | 0.0 | 4.36 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 3.09 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.13 Other | | 0.06114 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517795 -330.0891 -330.0891 -250.80468 53.330809 -104.06307 -701.68179 -330.0891 0 517800 -330.09152 -330.09152 -56.336401 -565.68262 294.85235 101.82107 -330.09152 0 517900 -330.09266 -330.09266 -1.5287997 -3.4564259 -1.958833 0.82885973 -330.09266 0 518000 -330.09267 -330.09267 2.3533362 3.0949548 1.1157906 2.8492633 -330.09267 0 518100 -330.09267 -330.09267 -0.27989264 0.03918538 -0.75321523 -0.12564806 -330.09267 0 518200 -330.09267 -330.09267 -0.011478213 0.056352819 -0.043147718 -0.047639741 -330.09267 0 518300 -330.09267 -330.09267 -0.05546832 -0.025053587 -0.15222905 0.010877681 -330.09267 0 518400 -330.09267 -330.09267 -0.0010140638 -0.0010831281 -0.00096290849 -0.00099615478 -330.09267 0 518500 -330.09267 -330.09267 -0.0038659327 -0.0038135537 -0.0037961528 -0.0039880915 -330.09267 0 518550 -330.09267 -330.09267 -0.0010219565 -0.0010215778 -0.0010976001 -0.00094669146 -330.09267 0 Loop time of 0.600666 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.089102987 -330.092667546 -330.092667546 Force two-norm initial, final = 0.912989 2.20637e-06 Force max component initial, final = 0.870237 1.361e-06 Final line search alpha, max atom move = 1 1.361e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50058 | 0.50058 | 0.50058 | 0.0 | 83.34 Neigh | 0.023837 | 0.023837 | 0.023837 | 0.0 | 3.97 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 3.06 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.05701 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 518550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518550 -330.14715 -330.14715 -272.29114 75.312138 -112.28075 -779.90482 -330.14715 0 518600 -330.15156 -330.15156 19.519655 37.540493 13.874212 7.1442607 -330.15156 0 518700 -330.15165 -330.15165 3.4176175 5.1482462 2.6376733 2.466933 -330.15165 0 518800 -330.15165 -330.15165 0.38682531 1.4657592 0.86055634 -1.1658396 -330.15165 0 518900 -330.15165 -330.15165 0.42915995 0.97335227 0.18137012 0.13275745 -330.15165 0 519000 -330.15165 -330.15165 -0.12305456 -0.087487547 -0.12839829 -0.15327784 -330.15165 0 519100 -330.15165 -330.15165 -0.055493687 -0.078750716 -0.035546472 -0.052183873 -330.15165 0 519200 -330.15165 -330.15165 -0.023505067 -0.0067727545 -0.05832491 -0.0054175364 -330.15165 0 519300 -330.15165 -330.15165 6.6718101e-06 -6.1352746e-05 3.6538578e-06 7.7714318e-05 -330.15165 0 519400 -330.15165 -330.15165 4.8904571e-07 -2.4856607e-07 6.1798068e-07 1.0977225e-06 -330.15165 0 519457 -330.15165 -330.15165 -5.7570106e-08 -2.0033022e-07 1.2834802e-07 -1.0072812e-07 -330.15165 0 Loop time of 0.69973 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 = -330.147145441 -330.151654444 -330.151654444 Force two-norm initial, final = 1.01561 3.32248e-10 Force max component initial, final = 0.967039 2.48291e-10 Final line search alpha, max atom move = 1 2.48291e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57901 | 0.57901 | 0.57901 | 0.0 | 82.75 Neigh | 0.033617 | 0.033617 | 0.033617 | 0.0 | 4.80 Comm | 0.021687 | 0.021687 | 0.021687 | 0.0 | 3.10 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.12 Other | | 0.06442 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519457 -330.208 -330.208 -278.54696 89.72891 -115.70721 -809.66257 -330.208 0 519500 -330.21288 -330.21288 -40.40669 -4.5360528 -77.917973 -38.766043 -330.21288 0 519600 -330.21307 -330.21307 1.8309867 9.2154682 8.5129394 -12.235447 -330.21307 0 519700 -330.21307 -330.21307 -0.29391488 0.035304166 -0.66062656 -0.25642225 -330.21307 0 519800 -330.21307 -330.21307 -0.027712618 -0.11319553 0.026874037 0.003183642 -330.21307 0 519900 -330.21307 -330.21307 1.3254932e-06 -0.00023198541 0.0004616541 -0.00022569222 -330.21307 0 520000 -330.21307 -330.21307 1.0920162e-06 2.2079707e-06 3.566257e-06 -2.4981791e-06 -330.21307 0 520100 -330.21307 -330.21307 3.5729185e-07 5.053872e-07 1.4124909e-07 4.2523924e-07 -330.21307 0 520200 -330.21307 -330.21307 -2.6805987e-08 -3.9487539e-09 -5.2322789e-08 -2.4146419e-08 -330.21307 0 520221 -330.21307 -330.21307 7.9120776e-09 6.6923298e-09 2.6408671e-10 1.6779816e-08 -330.21307 0 Loop time of 0.61667 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208000021 -330.213072097 -330.213072097 Force two-norm initial, final = 1.05625 2.41006e-11 Force max component initial, final = 1.0037 2.08054e-11 Final line search alpha, max atom move = 1 2.08054e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50887 | 0.50887 | 0.50887 | 0.0 | 82.52 Neigh | 0.030876 | 0.030876 | 0.030876 | 0.0 | 5.01 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 3.13 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.05677 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 520221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520221 -330.26642 -330.26642 -267.06424 91.069406 -113.5417 -778.72041 -330.26642 0 520300 -330.27137 -330.27137 -1.6129778 -0.82748249 -0.82147466 -3.1899761 -330.27137 0 520400 -330.27142 -330.27142 -0.33540871 -0.3387637 0.062755926 -0.73021836 -330.27142 0 520500 -330.27142 -330.27142 -0.68571718 -1.1979524 -0.96432261 0.10512343 -330.27142 0 520600 -330.27142 -330.27142 0.050938545 0.038951544 0.028054665 0.085809426 -330.27142 0 520700 -330.27142 -330.27142 0.0014800628 0.0042073931 0.0024795977 -0.0022468024 -330.27142 0 520800 -330.27142 -330.27142 -0.0067703208 -0.0084949719 -0.009242673 -0.0025733176 -330.27142 0 520900 -330.27142 -330.27142 6.8386945e-05 3.1514627e-05 1.3780931e-05 0.00015986528 -330.27142 0 520953 -330.27142 -330.27142 -2.4202392e-05 -9.8497015e-05 -0.00010503291 0.00013092275 -330.27142 0 Loop time of 0.581293 on 1 procs for 732 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 = -330.266421326 -330.271420828 -330.271420828 Force two-norm initial, final = 1.01816 2.48153e-07 Force max component initial, final = 0.965121 1.62297e-07 Final line search alpha, max atom move = 1 1.62297e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48372 | 0.48372 | 0.48372 | 0.0 | 83.21 Neigh | 0.024904 | 0.024904 | 0.024904 | 0.0 | 4.28 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 3.12 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.12 Other | | 0.05369 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 520953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520953 -330.31562 -330.31562 -231.79683 81.585439 -102.71 -674.26593 -330.31562 0 521000 -330.31959 -330.31959 42.746872 69.41476 66.727394 -7.9015384 -330.31959 0 521100 -330.3197 -330.3197 -4.9245794 -8.3170173 -3.8282763 -2.6284446 -330.3197 0 521200 -330.3197 -330.3197 -0.10275942 0.068763673 -0.450255 0.073213055 -330.3197 0 521300 -330.3197 -330.3197 0.021811346 0.045483491 0.099672191 -0.079721646 -330.3197 0 521400 -330.3197 -330.3197 4.4569748e-06 -4.5361109e-05 -4.411364e-05 0.00010284567 -330.3197 0 521500 -330.3197 -330.3197 1.5630919e-07 -1.4682557e-05 4.880725e-06 1.0270759e-05 -330.3197 0 521569 -330.3197 -330.3197 -6.1813754e-08 -2.4248222e-07 -7.1182117e-07 7.6886214e-07 -330.3197 0 Loop time of 0.52994 on 1 procs for 616 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315615234 -330.319704508 -330.319704508 Force two-norm initial, final = 0.88409 1.34361e-09 Force max component initial, final = 0.835479 9.52891e-10 Final line search alpha, max atom move = 1 9.52891e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42816 | 0.42816 | 0.42816 | 0.0 | 80.79 Neigh | 0.034375 | 0.034375 | 0.034375 | 0.0 | 6.49 Comm | 0.016829 | 0.016829 | 0.016829 | 0.0 | 3.18 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.11 Other | | 0.04986 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521569 -330.34784 -330.34784 -161.23877 68.181914 -79.504425 -472.39379 -330.34784 0 521600 -330.35003 -330.35003 3.8435715 12.955721 6.402445 -7.8274518 -330.35003 0 521700 -330.35015 -330.35015 1.4946678 5.6156875 0.25724951 -1.3889336 -330.35015 0 521800 -330.35015 -330.35015 0.54755531 -0.54661643 0.67262375 1.5166586 -330.35015 0 521900 -330.35015 -330.35015 0.59076889 0.66046588 -0.16003243 1.2718732 -330.35015 0 522000 -330.35015 -330.35015 -0.080492382 -0.03975268 -0.034446831 -0.16727764 -330.35015 0 522100 -330.35015 -330.35015 -0.13919659 -0.16834077 -0.30053987 0.051290877 -330.35015 0 522200 -330.35015 -330.35015 -0.076782079 -0.021745479 -0.037860776 -0.17073998 -330.35015 0 522300 -330.35015 -330.35015 -0.00037053885 0.0022240436 -0.0038179103 0.00048225017 -330.35015 0 522400 -330.35015 -330.35015 -1.2778004e-05 -1.2501385e-05 -1.2933559e-05 -1.2899067e-05 -330.35015 0 522500 -330.35015 -330.35015 2.5457129e-07 4.4098363e-07 3.4627511e-07 -2.3544879e-08 -330.35015 0 522587 -330.35015 -330.35015 -5.2629236e-09 -7.1513888e-09 -3.6749909e-09 -4.9623911e-09 -330.35015 0 Loop time of 0.810575 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347844137 -330.350151724 -330.350151724 Force two-norm initial, final = 0.62394 1.2152e-11 Force max component initial, final = 0.585226 8.85613e-12 Final line search alpha, max atom move = 1 8.85613e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67859 | 0.67859 | 0.67859 | 0.0 | 83.72 Neigh | 0.029381 | 0.029381 | 0.029381 | 0.0 | 3.62 Comm | 0.024885 | 0.024885 | 0.024885 | 0.0 | 3.07 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.12 Other | | 0.07658 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 522587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522587 -330.35622 -330.35622 -35.968971 66.536238 -41.702969 -132.74018 -330.35622 0 522600 -330.35655 -330.35655 -5.8325407 9.5076165 -42.190807 15.185568 -330.35655 0 522700 -330.35661 -330.35661 0.70583299 0.85284291 1.4548563 -0.1902003 -330.35661 0 522800 -330.35661 -330.35661 -6.6918416 -5.3151099 -13.61966 -1.1407552 -330.35661 0 522900 -330.35661 -330.35661 -0.95234505 -0.4606597 -1.0617355 -1.3346399 -330.35661 0 523000 -330.35661 -330.35661 -2.7391404e-05 0.00082899672 0.00043173682 -0.0013429077 -330.35661 0 523079 -330.35661 -330.35661 -5.9684601e-07 3.8698459e-06 1.6219709e-06 -7.2823548e-06 -330.35661 0 Loop time of 0.395292 on 1 procs for 492 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356223483 -330.35661308 -330.35661308 Force two-norm initial, final = 0.202808 1.18649e-08 Force max component initial, final = 0.164421 9.02101e-09 Final line search alpha, max atom move = 1 9.02101e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31868 | 0.31868 | 0.31868 | 0.0 | 80.62 Neigh | 0.027188 | 0.027188 | 0.027188 | 0.0 | 6.88 Comm | 0.012793 | 0.012793 | 0.012793 | 0.0 | 3.24 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.13 Other | | 0.03603 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 523079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523079 -330.33586 -330.33586 176.27671 104.06917 8.0047229 416.75623 -330.33586 0 523100 -330.33729 -330.33729 87.800338 45.00389 106.87703 111.52009 -330.33729 0 523200 -330.33741 -330.33741 -0.08057081 -0.18821421 -0.55632327 0.50282505 -330.33741 0 523300 -330.33741 -330.33741 -0.11184753 -0.15614909 -0.064059476 -0.11533402 -330.33741 0 523400 -330.33741 -330.33741 -0.1170879 0.010604799 -0.15954065 -0.20232784 -330.33741 0 523500 -330.33741 -330.33741 -0.0014040931 -0.039084474 0.021337654 0.01353454 -330.33741 0 523600 -330.33741 -330.33741 -6.8946946e-05 -5.3415624e-05 -1.577928e-05 -0.00013764593 -330.33741 0 523700 -330.33741 -330.33741 -1.8745369e-05 -1.023452e-05 -1.6464323e-05 -2.9537262e-05 -330.33741 0 523789 -330.33741 -330.33741 -4.4949674e-06 -5.7808075e-06 -2.8696949e-06 -4.8343998e-06 -330.33741 0 Loop time of 0.557567 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335864704 -330.337411853 -330.337411853 Force two-norm initial, final = 0.554381 1.00012e-08 Force max component initial, final = 0.516203 7.16143e-09 Final line search alpha, max atom move = 1 7.16143e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46136 | 0.46136 | 0.46136 | 0.0 | 82.75 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 4.67 Comm | 0.017905 | 0.017905 | 0.017905 | 0.0 | 3.21 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.11 Other | | 0.05151 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 523789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523789 -330.29003 -330.29003 310.69696 81.808906 38.790967 811.49102 -330.29003 0 523800 -330.29428 -330.29428 59.414435 70.988492 60.160493 47.094322 -330.29428 0 523900 -330.29487 -330.29487 3.845545 10.260817 -0.043149796 1.3189676 -330.29487 0 524000 -330.29487 -330.29487 1.5199825 1.7932044 1.0781533 1.6885897 -330.29487 0 524100 -330.29487 -330.29487 0.45136479 0.72041075 0.19442103 0.43926259 -330.29487 0 524200 -330.29487 -330.29487 -0.44527001 -0.37301385 -0.91989682 -0.042899362 -330.29487 0 524300 -330.29487 -330.29487 0.60917238 0.60482621 0.61659827 0.60609265 -330.29487 0 524400 -330.29487 -330.29487 -0.048301011 -0.15990205 -0.023064891 0.038063908 -330.29487 0 524409 -330.29487 -330.29487 -0.07823804 -0.11641579 -0.068393411 -0.049904915 -330.29487 0 Loop time of 0.500729 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 = -330.290034953 -330.294873208 -330.294873208 Force two-norm initial, final = 1.05179 0.000196457 Force max component initial, final = 1.00527 0.00014427 Final line search alpha, max atom move = 1 0.00014427 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.406 | 0.406 | 0.406 | 0.0 | 81.08 Neigh | 0.032073 | 0.032073 | 0.032073 | 0.0 | 6.41 Comm | 0.016061 | 0.016061 | 0.016061 | 0.0 | 3.21 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.11 Other | | 0.04589 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 524409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524409 -330.22819 -330.22819 357.0487 18.026055 52.319471 1000.8006 -330.22819 0 524500 -330.23511 -330.23511 34.165322 18.347927 49.226403 34.921635 -330.23511 0 524600 -330.23515 -330.23515 -1.6279918 -0.36583997 -1.577089 -2.9410465 -330.23515 0 524700 -330.23515 -330.23515 -0.59672804 -2.0703324 0.88308822 -0.60293993 -330.23515 0 524800 -330.23515 -330.23515 -0.00062960277 0.0083561012 0.0058204876 -0.016065397 -330.23515 0 524900 -330.23515 -330.23515 0.015756409 0.015192735 0.024544575 0.0075319166 -330.23515 0 525000 -330.23515 -330.23515 -5.0595653e-06 1.9847238e-05 -1.9506799e-06 -3.3075254e-05 -330.23515 0 525100 -330.23515 -330.23515 -5.5166389e-06 -8.1238651e-06 -1.4672511e-05 6.2464596e-06 -330.23515 0 525200 -330.23515 -330.23515 -2.0959606e-10 -1.8107304e-07 2.0812336e-07 -2.7679112e-08 -330.23515 0 525239 -330.23515 -330.23515 -9.9720857e-09 -2.2790825e-08 -9.9138588e-09 2.788426e-09 -330.23515 0 Loop time of 0.624066 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.228194011 -330.235152215 -330.235152215 Force two-norm initial, final = 1.29159 4.13151e-11 Force max component initial, final = 1.24007 2.82531e-11 Final line search alpha, max atom move = 1 2.82531e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51648 | 0.51648 | 0.51648 | 0.0 | 82.76 Neigh | 0.030832 | 0.030832 | 0.030832 | 0.0 | 4.94 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 3.11 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.05646 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525239 -330.15769 -330.15769 366.10756 -38.923964 58.982682 1078.264 -330.15769 0 525300 -330.16537 -330.16537 17.301771 7.4223963 18.064664 26.418253 -330.16537 0 525400 -330.16547 -330.16547 2.058896 2.4005192 7.0116536 -3.2354847 -330.16547 0 525500 -330.16547 -330.16547 0.76989293 1.2413419 -0.044547161 1.1128841 -330.16547 0 525600 -330.16547 -330.16547 -0.06690065 1.4742247 -1.862262 0.18733529 -330.16547 0 525700 -330.16547 -330.16547 -0.21944143 -0.5778851 -0.16411524 0.08367606 -330.16547 0 525759 -330.16547 -330.16547 -0.036081215 -0.067465381 -0.063104199 0.022325935 -330.16547 0 Loop time of 0.387791 on 1 procs for 520 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 = -330.157692591 -330.165470397 -330.165470397 Force two-norm initial, final = 1.392 0.000118805 Force max component initial, final = 1.33638 8.3659e-05 Final line search alpha, max atom move = 1 8.3659e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31317 | 0.31317 | 0.31317 | 0.0 | 80.76 Neigh | 0.027875 | 0.027875 | 0.027875 | 0.0 | 7.19 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.20 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.11 Other | | 0.03383 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525759 -330.08471 -330.08471 359.3848 -71.684775 63.816132 1086.0231 -330.08471 0 525800 -330.09217 -330.09217 38.390851 18.464145 38.463611 58.244797 -330.09217 0 525900 -330.09234 -330.09234 0.87435213 0.70184941 1.2488213 0.6723857 -330.09234 0 526000 -330.09234 -330.09234 0.012192461 1.9651928 -0.40092277 -1.5276927 -330.09234 0 526100 -330.09234 -330.09234 0.80340483 1.5636672 1.2434565 -0.39690917 -330.09234 0 526200 -330.09235 -330.09235 0.0014577202 0.004306934 0.0060639585 -0.0059977319 -330.09235 0 526300 -330.09235 -330.09235 0.00012612535 -6.5452669e-05 -0.00017270727 0.00061653599 -330.09235 0 526400 -330.09235 -330.09235 0.00020438644 0.00041491737 9.9425617e-06 0.00018829938 -330.09235 0 526500 -330.09235 -330.09235 -1.6161777e-06 -1.5738031e-05 1.2867913e-05 -1.9784154e-06 -330.09235 0 526554 -330.09235 -330.09235 -3.5800196e-08 -4.3297771e-08 -2.1811144e-08 -4.2291674e-08 -330.09235 0 Loop time of 0.61464 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084713268 -330.092345206 -330.092345206 Force two-norm initial, final = 1.40338 8.44044e-11 Force max component initial, final = 1.34635 5.3704e-11 Final line search alpha, max atom move = 1 5.3704e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50083 | 0.50083 | 0.50083 | 0.0 | 81.48 Neigh | 0.037641 | 0.037641 | 0.037641 | 0.0 | 6.12 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 3.21 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.11 Other | | 0.05565 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526554 -330.05544 -330.05544 165.91456 52.199966 -26.081329 471.62505 -330.05544 0 526600 -330.05686 -330.05686 -4.1050899 1.6778482 -4.3461624 -9.6469555 -330.05686 0 526700 -330.0569 -330.0569 0.51884765 0.48381616 -0.024495165 1.097222 -330.0569 0 526800 -330.0569 -330.0569 0.0034801549 0.0041830681 -0.0035994626 0.0098568592 -330.0569 0 526900 -330.0569 -330.0569 -2.3482481e-05 -0.0004585781 0.00039008638 -1.9557224e-06 -330.0569 0 527000 -330.0569 -330.0569 -6.7725207e-08 -2.3175891e-07 1.0769627e-07 -7.9112979e-08 -330.0569 0 527100 -330.0569 -330.0569 1.3883813e-08 2.1183295e-08 4.2808291e-08 -2.2340146e-08 -330.0569 0 527103 -330.0569 -330.0569 9.5786696e-09 1.0058255e-08 7.7842616e-09 1.0893492e-08 -330.0569 0 Loop time of 0.440886 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.055439554 -330.056904 -330.056904 Force two-norm initial, final = 0.611052 2.2023e-11 Force max component initial, final = 0.584826 1.35072e-11 Final line search alpha, max atom move = 1 1.35072e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3621 | 0.3621 | 0.3621 | 0.0 | 82.13 Neigh | 0.022704 | 0.022704 | 0.022704 | 0.0 | 5.15 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 3.14 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.12 Other | | 0.04162 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 527103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527103 -329.97655 -329.97655 359.23025 -65.693351 59.913841 1083.4703 -329.97655 0 527200 -329.98375 -329.98375 3.7286736 6.1136919 4.520292 0.55203692 -329.98375 0 527300 -329.98379 -329.98379 -0.47685535 0.50873771 -0.87982672 -1.059477 -329.98379 0 527400 -329.98379 -329.98379 -0.37899294 0.067898307 -0.85419958 -0.35067756 -329.98379 0 527500 -329.98379 -329.98379 -0.13126759 -0.1859239 -0.043152174 -0.16472669 -329.98379 0 527600 -329.98379 -329.98379 0.011076625 -0.021907021 0.016901339 0.038235558 -329.98379 0 527700 -329.98379 -329.98379 -0.0019595326 -0.0028464009 -0.0017888615 -0.0012433355 -329.98379 0 527763 -329.98379 -329.98379 -0.00018979478 -0.00034532244 -0.00012413473 -9.9927174e-05 -329.98379 0 Loop time of 0.558533 on 1 procs for 660 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 = -329.976548245 -329.983792903 -329.983792903 Force two-norm initial, final = 1.39743 5.39705e-07 Force max component initial, final = 1.3437 4.28474e-07 Final line search alpha, max atom move = 1 4.28474e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4489 | 0.4489 | 0.4489 | 0.0 | 80.37 Neigh | 0.039657 | 0.039657 | 0.039657 | 0.0 | 7.10 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 3.17 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.0515 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527763 -329.91205 -329.91205 331.62124 -56.640525 61.84418 989.66006 -329.91205 0 527800 -329.91776 -329.91776 -36.80444 -59.172075 -8.8627749 -42.378471 -329.91776 0 527900 -329.91795 -329.91795 -0.23857042 -0.17391224 -0.38398602 -0.157813 -329.91795 0 528000 -329.91795 -329.91795 -0.036571959 0.30365448 -0.044520226 -0.36885013 -329.91795 0 528100 -329.91795 -329.91795 0.0064581599 -0.086008877 0.10280279 0.0025805705 -329.91795 0 528200 -329.91795 -329.91795 -0.0029036484 -0.00065289422 -0.001939959 -0.006118092 -329.91795 0 528300 -329.91795 -329.91795 -8.1227864e-06 -1.22117e-05 1.5457825e-06 -1.3702442e-05 -329.91795 0 528306 -329.91795 -329.91795 -1.5720656e-06 1.703715e-05 -5.6974794e-05 3.5221448e-05 -329.91795 0 Loop time of 0.484119 on 1 procs for 543 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 = -329.912050946 -329.917950499 -329.917950499 Force two-norm initial, final = 1.2756 8.62515e-08 Force max component initial, final = 1.2277 7.06964e-08 Final line search alpha, max atom move = 1 7.06964e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38584 | 0.38584 | 0.38584 | 0.0 | 79.70 Neigh | 0.037767 | 0.037767 | 0.037767 | 0.0 | 7.80 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 3.19 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.0444 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 85 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528306 -329.85701 -329.85701 289.22281 -52.625552 57.910156 862.38383 -329.85701 0 528400 -329.86139 -329.86139 -1.5319277 -15.876897 6.5059189 4.7751946 -329.86139 0 528500 -329.8614 -329.8614 -0.018638943 -0.39653167 -0.022591295 0.36320613 -329.8614 0 528600 -329.8614 -329.8614 -0.55679432 -0.39913634 -0.50497623 -0.76627039 -329.8614 0 528700 -329.8614 -329.8614 1.3227203 1.4789229 1.0590016 1.4302363 -329.8614 0 528800 -329.8614 -329.8614 -0.017574446 0.025909252 0.030803155 -0.10943574 -329.8614 0 528900 -329.8614 -329.8614 0.085869555 0.050838974 0.10265205 0.10411764 -329.8614 0 529000 -329.8614 -329.8614 -0.067188342 -0.051036892 -0.062707021 -0.087821114 -329.8614 0 529100 -329.8614 -329.8614 0.011251694 0.0080508056 0.01507102 0.010633257 -329.8614 0 529200 -329.8614 -329.8614 -0.00017967855 -0.00022850618 -0.00021142649 -9.910297e-05 -329.8614 0 529300 -329.8614 -329.8614 7.8972795e-06 6.8991738e-05 -1.1506349e-05 -3.379355e-05 -329.8614 0 529400 -329.8614 -329.8614 1.5422732e-07 -1.0503879e-06 9.1097925e-07 6.0209057e-07 -329.8614 0 529442 -329.8614 -329.8614 -6.7818683e-08 -5.7105547e-08 -6.9809734e-08 -7.6540769e-08 -329.8614 0 Loop time of 0.898935 on 1 procs for 1136 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 = -329.857008612 -329.861404869 -329.861404869 Force two-norm initial, final = 1.11126 1.55154e-10 Force max component initial, final = 1.0701 9.49659e-11 Final line search alpha, max atom move = 1 9.49659e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75659 | 0.75659 | 0.75659 | 0.0 | 84.17 Neigh | 0.028784 | 0.028784 | 0.028784 | 0.0 | 3.20 Comm | 0.027254 | 0.027254 | 0.027254 | 0.0 | 3.03 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.12 Other | | 0.08497 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 529442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529442 -329.81181 -329.81181 235.57313 -53.727172 48.452868 711.99368 -329.81181 0 529500 -329.8147 -329.8147 -15.650641 -14.343335 -2.1637703 -30.444817 -329.8147 0 529600 -329.81477 -329.81477 0.48716531 0.13183824 0.77831838 0.55133932 -329.81477 0 529700 -329.81477 -329.81477 0.26573118 -0.17994045 0.41005947 0.56707454 -329.81477 0 529800 -329.81477 -329.81477 -0.093363057 -0.070160271 -0.11508134 -0.094847562 -329.81477 0 529900 -329.81477 -329.81477 0.011210412 0.015220344 0.010080652 0.0083302391 -329.81477 0 529949 -329.81477 -329.81477 0.012728212 0.0060104337 0.015599618 0.016574584 -329.81477 0 Loop time of 0.418631 on 1 procs for 507 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 = -329.811807267 -329.814766818 -329.814766818 Force two-norm initial, final = 0.917821 2.92509e-05 Force max component initial, final = 0.8837 2.05699e-05 Final line search alpha, max atom move = 1 2.05699e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33254 | 0.33254 | 0.33254 | 0.0 | 79.44 Neigh | 0.034965 | 0.034965 | 0.034965 | 0.0 | 8.35 Comm | 0.013556 | 0.013556 | 0.013556 | 0.0 | 3.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.11 Other | | 0.03702 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529949 -329.77635 -329.77635 182.39935 -42.440589 37.358913 552.27973 -329.77635 0 530000 -329.77807 -329.77807 11.070725 3.7099046 19.260164 10.242107 -329.77807 0 530100 -329.77812 -329.77812 -0.40127647 -0.11816679 -0.094842435 -0.99082019 -329.77812 0 530200 -329.77813 -329.77813 0.076464755 0.15169075 -0.41558819 0.49329171 -329.77813 0 530300 -329.77813 -329.77813 -0.039893079 0.024901772 -0.084130311 -0.060450698 -329.77813 0 530400 -329.77813 -329.77813 -0.03907401 -0.045129241 -0.063756932 -0.0083358577 -329.77813 0 530500 -329.77813 -329.77813 -0.0030448756 -0.004003657 0.013285947 -0.018416917 -329.77813 0 530566 -329.77813 -329.77813 -0.0029839379 0.0013294158 0.0010345455 -0.011315775 -329.77813 0 Loop time of 0.472955 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.776353502 -329.778125571 -329.778125571 Force two-norm initial, final = 0.711719 1.95197e-05 Force max component initial, final = 0.685605 1.40466e-05 Final line search alpha, max atom move = 1 1.40466e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38821 | 0.38821 | 0.38821 | 0.0 | 82.08 Neigh | 0.027477 | 0.027477 | 0.027477 | 0.0 | 5.81 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 3.10 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.11 Other | | 0.04194 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 530566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530566 -329.75094 -329.75094 134.44333 -13.776234 26.500002 390.60622 -329.75094 0 530600 -329.75179 -329.75179 20.055345 30.849283 58.400399 -29.083647 -329.75179 0 530700 -329.75183 -329.75183 0.073177197 -1.2650742 -1.8482146 3.3328204 -329.75183 0 530800 -329.75183 -329.75183 -0.18819401 -0.34461129 0.014965917 -0.23493664 -329.75183 0 530900 -329.75183 -329.75183 -0.075154228 0.028625763 -0.17108783 -0.083000622 -329.75183 0 531000 -329.75183 -329.75183 0.0088663529 0.024135366 -0.00063524798 0.0030989405 -329.75183 0 531100 -329.75183 -329.75183 -0.0031251956 -0.0061476914 -0.0018327028 -0.0013951927 -329.75183 0 531175 -329.75183 -329.75183 5.55468e-05 0.000402812 -0.0012669745 0.0010308029 -329.75183 0 Loop time of 0.503671 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.750940567 -329.751832073 -329.751832073 Force two-norm initial, final = 0.50224 2.10304e-06 Force max component initial, final = 0.484978 1.57327e-06 Final line search alpha, max atom move = 1 1.57327e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41649 | 0.41649 | 0.41649 | 0.0 | 82.69 Neigh | 0.023242 | 0.023242 | 0.023242 | 0.0 | 4.61 Comm | 0.015691 | 0.015691 | 0.015691 | 0.0 | 3.12 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.11 Other | | 0.04755 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 531175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531175 -329.73629 -329.73629 83.787165 10.750229 15.571443 225.03982 -329.73629 0 531200 -329.73658 -329.73658 1.0150626 -0.83645193 1.8944249 1.9872149 -329.73658 0 531300 -329.7366 -329.7366 -3.6733996 -4.8967173 -4.8200278 -1.3034537 -329.7366 0 531400 -329.7366 -329.7366 -0.488792 1.2136369 -0.86638845 -1.8136244 -329.7366 0 531500 -329.7366 -329.7366 -0.0081776588 -0.44175777 0.58841861 -0.17119382 -329.7366 0 531600 -329.7366 -329.7366 0.038476591 0.016424667 -0.01374891 0.11275402 -329.7366 0 531700 -329.7366 -329.7366 0.0022067431 0.0018080962 0.0010230031 0.00378913 -329.7366 0 531800 -329.7366 -329.7366 0.00015592115 0.0010165353 0.0001953821 -0.00074415395 -329.7366 0 531900 -329.7366 -329.7366 3.4960289e-05 2.3617619e-06 6.4553009e-05 3.7966097e-05 -329.7366 0 531995 -329.7366 -329.7366 6.1996068e-07 4.1473901e-07 7.6277114e-07 6.8237189e-07 -329.7366 0 Loop time of 0.700688 on 1 procs for 820 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 = -329.736294705 -329.736600072 -329.736600072 Force two-norm initial, final = 0.289684 1.37412e-09 Force max component initial, final = 0.279443 9.47252e-10 Final line search alpha, max atom move = 1 9.47252e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60064 | 0.60064 | 0.60064 | 0.0 | 85.72 Neigh | 0.013577 | 0.013577 | 0.013577 | 0.0 | 1.94 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 2.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.11 Other | | 0.06543 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531995 -329.73298 -329.73298 20.955691 6.4034217 4.0359628 52.427687 -329.73298 0 532000 -329.733 -329.733 -32.618701 -27.661507 -24.869315 -45.325281 -329.733 0 532100 -329.73301 -329.73301 -0.25246968 0.32098093 -0.66574604 -0.41264394 -329.73301 0 532200 -329.73301 -329.73301 -0.27294558 -0.43961239 0.44521773 -0.8244421 -329.73301 0 532300 -329.73301 -329.73301 -0.11362407 0.015263821 -0.09342837 -0.26270766 -329.73301 0 532379 -329.73301 -329.73301 -0.0032508336 0.021360971 0.0095017283 -0.0406152 -329.73301 0 Loop time of 0.309456 on 1 procs for 384 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 = -329.732983295 -329.733012614 -329.733012614 Force two-norm initial, final = 0.069429 7.70877e-05 Force max component initial, final = 0.065107 5.04377e-05 Final line search alpha, max atom move = 1 5.04377e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25377 | 0.25377 | 0.25377 | 0.0 | 82.00 Neigh | 0.0067236 | 0.0067236 | 0.0067236 | 0.0 | 2.17 Comm | 0.0087802 | 0.0087802 | 0.0087802 | 0.0 | 2.84 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.12 Other | | 0.03975 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532379 -329.74106 -329.74106 -45.31844 -9.8611513 -7.426816 -118.66735 -329.74106 0 532400 -329.74116 -329.74116 -3.2799754 -3.9711499 -17.094451 11.225675 -329.74116 0 532500 -329.74116 -329.74116 0.53017401 1.2178328 -0.028167606 0.40085681 -329.74116 0 532600 -329.74116 -329.74116 0.52871787 0.23718853 -0.10705912 1.4560242 -329.74116 0 532700 -329.74116 -329.74116 0.64653522 0.08145508 1.2663178 0.5918328 -329.74116 0 532800 -329.74116 -329.74116 0.060723971 -0.29549531 0.35340998 0.12425724 -329.74116 0 532900 -329.74116 -329.74116 -0.022306245 -0.03029117 -0.0425991 0.0059715339 -329.74116 0 533000 -329.74116 -329.74116 8.7756419e-05 0.0089666046 -0.012325749 0.0036224134 -329.74116 0 533100 -329.74116 -329.74116 2.3687555e-05 0.0010870932 -0.00079994635 -0.00021608417 -329.74116 0 533200 -329.74116 -329.74116 1.7530765e-07 -1.7935584e-06 2.884614e-06 -5.6513269e-07 -329.74116 0 533248 -329.74116 -329.74116 -8.4465851e-10 -1.533275e-09 -1.6234995e-09 6.2279903e-10 -329.74116 0 Loop time of 0.668955 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.741060368 -329.741163314 -329.741163314 Force two-norm initial, final = 0.154063 4.55579e-12 Force max component initial, final = 0.147369 2.01607e-12 Final line search alpha, max atom move = 1 2.01607e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57704 | 0.57704 | 0.57704 | 0.0 | 86.26 Neigh | 0.0062535 | 0.0062535 | 0.0062535 | 0.0 | 0.93 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 2.93 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.12 Other | | 0.06506 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 533248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533248 -329.76013 -329.76013 -98.80789 -2.5761919 -17.785539 -276.06194 -329.76013 0 533300 -329.76062 -329.76062 -15.330284 -36.215666 -4.693277 -5.0819094 -329.76062 0 533400 -329.76063 -329.76063 -6.6999538 -7.9209689 -5.4370857 -6.7418069 -329.76063 0 533500 -329.76063 -329.76063 0.041856385 -0.12346159 -0.071672258 0.32070301 -329.76063 0 533600 -329.76063 -329.76063 0.0059643217 0.00152941 0.0024307184 0.013932837 -329.76063 0 533700 -329.76063 -329.76063 9.7743033e-06 2.5608405e-05 -9.8004864e-05 0.00010171937 -329.76063 0 533766 -329.76063 -329.76063 -6.3565051e-08 -1.801108e-07 -2.1230111e-07 2.0171676e-07 -329.76063 0 Loop time of 0.414021 on 1 procs for 518 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 = -329.760133132 -329.7606267 -329.7606267 Force two-norm initial, final = 0.355484 1.28543e-09 Force max component initial, final = 0.342818 3.01701e-10 Final line search alpha, max atom move = 1 3.01701e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34311 | 0.34311 | 0.34311 | 0.0 | 82.87 Neigh | 0.019727 | 0.019727 | 0.019727 | 0.0 | 4.76 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 3.04 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.12 Other | | 0.03801 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 533766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533766 -329.78949 -329.78949 -141.16902 24.408056 -27.040429 -420.87468 -329.78949 0 533800 -329.79058 -329.79058 9.9565288 11.630073 6.7812871 11.458226 -329.79058 0 533900 -329.79063 -329.79063 -0.068076302 0.03150519 -0.027789975 -0.20794412 -329.79063 0 534000 -329.79063 -329.79063 -0.25971541 0.3223048 -0.91384841 -0.18760261 -329.79063 0 534100 -329.79063 -329.79063 -0.022075066 -0.041735031 -0.010503328 -0.013986839 -329.79063 0 534200 -329.79063 -329.79063 2.6758513e-05 -4.8203234e-05 0.00013459826 -6.1194829e-06 -329.79063 0 534300 -329.79063 -329.79063 7.5509055e-07 -1.0429352e-05 6.177883e-06 6.5167407e-06 -329.79063 0 534400 -329.79063 -329.79063 1.1597726e-07 -2.3895822e-07 4.5285498e-07 1.3403503e-07 -329.79063 0 534500 -329.79063 -329.79063 6.6772604e-08 1.1244333e-07 4.778989e-08 4.0084593e-08 -329.79063 0 534527 -329.79063 -329.79063 -1.1422226e-08 -3.0553898e-08 -1.7264456e-08 1.3551676e-08 -329.79063 0 Loop time of 0.62128 on 1 procs for 761 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 = -329.789485547 -329.790632311 -329.790632311 Force two-norm initial, final = 0.542331 4.72023e-11 Force max component initial, final = 0.522602 3.79323e-11 Final line search alpha, max atom move = 1 3.79323e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52303 | 0.52303 | 0.52303 | 0.0 | 84.19 Neigh | 0.019543 | 0.019543 | 0.019543 | 0.0 | 3.15 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.00 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.12 Other | | 0.05918 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 534527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534527 -329.82857 -329.82857 -185.2375 42.250765 -36.095781 -561.8675 -329.82857 0 534600 -329.83062 -329.83062 35.790287 36.30779 33.384673 37.678398 -329.83062 0 534700 -329.83064 -329.83064 0.30713257 0.295936 0.33151155 0.29395017 -329.83064 0 534800 -329.83064 -329.83064 -0.40610979 -1.0036197 -0.51335813 0.29864842 -329.83064 0 534900 -329.83064 -329.83064 -0.0050280104 0.019077382 0.007762613 -0.041924027 -329.83064 0 535000 -329.83064 -329.83064 -0.034981645 -0.023303241 -0.050538624 -0.03110307 -329.83064 0 535100 -329.83064 -329.83064 4.2385723e-05 0.00014697933 0.00013611006 -0.00015593222 -329.83064 0 535200 -329.83064 -329.83064 5.3316091e-05 4.2165621e-05 4.7660894e-05 7.0121757e-05 -329.83064 0 535300 -329.83064 -329.83064 1.8786742e-08 1.356926e-08 2.1678827e-08 2.111214e-08 -329.83064 0 535387 -329.83064 -329.83064 -4.2112505e-08 1.0325779e-08 -1.1962871e-07 -1.7034583e-08 -329.83064 0 Loop time of 0.63169 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 = -329.828568739 -329.830642417 -329.830642417 Force two-norm initial, final = 0.724411 1.50732e-10 Force max component initial, final = 0.697585 1.48501e-10 Final line search alpha, max atom move = 1 1.48501e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52726 | 0.52726 | 0.52726 | 0.0 | 83.47 Neigh | 0.029004 | 0.029004 | 0.029004 | 0.0 | 4.59 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 3.01 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.11 Other | | 0.05556 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 535387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535387 -329.87743 -329.87743 -235.36229 40.320434 -45.047334 -701.35997 -329.87743 0 535400 -329.88034 -329.88034 -136.47208 -96.86332 -57.563608 -254.98931 -329.88034 0 535500 -329.88071 -329.88071 -5.4780947 -2.1508907 -5.418582 -8.8648113 -329.88071 0 535600 -329.88072 -329.88072 -3.0366848 -2.2629728 -5.5284034 -1.3186781 -329.88072 0 535700 -329.88072 -329.88072 -0.01937865 0.78274097 -0.26948585 -0.57139107 -329.88072 0 535800 -329.88072 -329.88072 0.069468218 0.057350297 0.063114559 0.087939796 -329.88072 0 535900 -329.88072 -329.88072 -0.021631624 -0.026670263 -0.020389967 -0.017834641 -329.88072 0 535963 -329.88072 -329.88072 -0.00044479064 0.001120279 -0.0014676766 -0.00098697433 -329.88072 0 Loop time of 0.453901 on 1 procs for 576 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.877426113 -329.880720462 -329.880720462 Force two-norm initial, final = 0.902852 2.72075e-06 Force max component initial, final = 0.870625 1.8215e-06 Final line search alpha, max atom move = 1 1.8215e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36737 | 0.36737 | 0.36737 | 0.0 | 80.94 Neigh | 0.031985 | 0.031985 | 0.031985 | 0.0 | 7.05 Comm | 0.0142 | 0.0142 | 0.0142 | 0.0 | 3.13 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.11 Other | | 0.0397 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 535963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535963 -329.9364 -329.9364 -282.65209 33.302411 -51.595412 -829.66326 -329.9364 0 536000 -329.94089 -329.94089 19.62221 31.109409 6.541334 21.215886 -329.94089 0 536100 -329.94112 -329.94112 -3.5549816 2.1545277 -8.1895853 -4.6298873 -329.94112 0 536200 -329.94112 -329.94112 -0.043342437 -0.025225115 0.021260778 -0.12606297 -329.94112 0 536300 -329.94112 -329.94112 0.19783499 0.07304037 0.3084347 0.21202992 -329.94112 0 536400 -329.94112 -329.94112 2.1354296e-05 3.3447985e-05 2.110583e-05 9.5090724e-06 -329.94112 0 536500 -329.94112 -329.94112 2.0816781e-06 9.6486485e-06 4.4325974e-06 -7.8362117e-06 -329.94112 0 536600 -329.94112 -329.94112 -3.5573138e-09 1.7456446e-08 -1.3676727e-08 -1.4451661e-08 -329.94112 0 536654 -329.94112 -329.94112 2.9989487e-09 4.5271993e-09 8.3881724e-10 3.6308294e-09 -329.94112 0 Loop time of 0.535645 on 1 procs for 691 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 = -329.936401232 -329.941121157 -329.941121157 Force two-norm initial, final = 1.06674 8.15893e-12 Force max component initial, final = 1.02967 5.61638e-12 Final line search alpha, max atom move = 1 5.61638e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44245 | 0.44245 | 0.44245 | 0.0 | 82.60 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 5.22 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 3.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.04797 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 536654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536654 -330.00509 -330.00509 -314.16515 38.237883 -52.820743 -927.91258 -330.00509 0 536700 -330.01092 -330.01092 -127.72335 -108.80669 -87.011686 -187.35167 -330.01092 0 536800 -330.01118 -330.01118 0.054424553 1.2011984 -1.6962163 0.65829152 -330.01118 0 536900 -330.01118 -330.01118 0.29204108 0.49304542 0.2627907 0.12028713 -330.01118 0 537000 -330.01118 -330.01118 0.069941056 0.16842519 -0.1401619 0.18155988 -330.01118 0 537027 -330.01118 -330.01118 0.014153643 0.040211612 -0.0014977736 0.0037470899 -330.01118 0 Loop time of 0.328906 on 1 procs for 373 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.00508721 -330.011183722 -330.011183722 Force two-norm initial, final = 1.19305 6.78322e-05 Force max component initial, final = 1.1513 4.98695e-05 Final line search alpha, max atom move = 1 4.98695e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24873 | 0.24873 | 0.24873 | 0.0 | 75.62 Neigh | 0.041272 | 0.041272 | 0.041272 | 0.0 | 12.55 Comm | 0.010989 | 0.010989 | 0.010989 | 0.0 | 3.34 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.11 Other | | 0.02748 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 103 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 : 537027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537027 -330.08121 -330.08121 -326.7889 49.461014 -50.120732 -979.70698 -330.08121 0 537100 -330.08824 -330.08824 15.587626 29.619701 1.5089062 15.634272 -330.08824 0 537200 -330.08834 -330.08834 -9.7406651 -13.09193 -7.2346261 -8.8954387 -330.08834 0 537300 -330.08834 -330.08834 0.42564272 0.075296433 0.3526643 0.84896744 -330.08834 0 537400 -330.08834 -330.08834 -0.48406192 -0.057554691 -0.86965668 -0.52497438 -330.08834 0 537500 -330.08834 -330.08834 0.0085161138 -0.03428084 0.039921468 0.019907713 -330.08834 0 537520 -330.08834 -330.08834 0.0015619449 0.0026882712 0.0015668306 0.00043073276 -330.08834 0 Loop time of 0.403925 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 = -330.081210478 -330.088337826 -330.088337826 Force two-norm initial, final = 1.26109 1.54839e-05 Force max component initial, final = 1.21522 3.41699e-06 Final line search alpha, max atom move = 1 3.41699e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31301 | 0.31301 | 0.31301 | 0.0 | 77.49 Neigh | 0.043384 | 0.043384 | 0.043384 | 0.0 | 10.74 Comm | 0.013713 | 0.013713 | 0.013713 | 0.0 | 3.39 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.12 Other | | 0.03327 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537520 -330.16041 -330.16041 -326.75262 46.949704 -47.39949 -979.80808 -330.16041 0 537600 -330.16795 -330.16795 3.3788732 -7.3835131 14.418805 3.1013275 -330.16795 0 537700 -330.16802 -330.16802 -0.42500779 -0.11341753 -0.55371765 -0.60788819 -330.16802 0 537800 -330.16802 -330.16802 -0.32568259 -0.17248869 -0.15127854 -0.65328055 -330.16802 0 537900 -330.16802 -330.16802 -0.10503842 -0.16536368 -0.12664016 -0.023111411 -330.16802 0 538000 -330.16802 -330.16802 0.24896675 0.23262923 0.40484187 0.10942915 -330.16802 0 538037 -330.16802 -330.16802 0.00053453141 0.019798184 -0.0048389153 -0.013355674 -330.16802 0 Loop time of 0.430007 on 1 procs for 517 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.16040716 -330.168015905 -330.168015905 Force two-norm initial, final = 1.26308 3.02832e-05 Force max component initial, final = 1.21499 2.45371e-05 Final line search alpha, max atom move = 1 2.45371e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34694 | 0.34694 | 0.34694 | 0.0 | 80.68 Neigh | 0.03049 | 0.03049 | 0.03049 | 0.0 | 7.09 Comm | 0.013729 | 0.013729 | 0.013729 | 0.0 | 3.19 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.13 Other | | 0.0382 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 538037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538037 -330.23676 -330.23676 -317.20696 20.794381 -45.603818 -926.81144 -330.23676 0 538100 -330.24399 -330.24399 20.199087 27.667138 -4.6612804 37.591404 -330.24399 0 538200 -330.24412 -330.24412 -0.20988207 2.0579682 -1.2146393 -1.4729752 -330.24412 0 538300 -330.24413 -330.24413 0.0072537138 0.073374287 -0.090111807 0.038498662 -330.24413 0 538400 -330.24413 -330.24413 0.026911197 0.10349015 -0.023253354 0.00049679552 -330.24413 0 538444 -330.24413 -330.24413 -0.073355224 -0.084920419 -0.073333337 -0.061811915 -330.24413 0 Loop time of 0.349362 on 1 procs for 407 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.236755276 -330.244125951 -330.244125951 Force two-norm initial, final = 1.19607 0.000158864 Force max component initial, final = 1.14895 0.000105218 Final line search alpha, max atom move = 1 0.000105218 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27657 | 0.27657 | 0.27657 | 0.0 | 79.16 Neigh | 0.030787 | 0.030787 | 0.030787 | 0.0 | 8.81 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 3.25 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.11 Other | | 0.03018 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538444 -330.30332 -330.30332 -290.76839 -23.112764 -41.167253 -808.02514 -330.30332 0 538500 -330.30939 -330.30939 25.65396 34.998 -5.3618618 47.325741 -330.30939 0 538600 -330.30949 -330.30949 3.2746631 3.7111047 2.7216207 3.3912639 -330.30949 0 538700 -330.30949 -330.30949 -0.7158778 -0.61843522 0.23511895 -1.7643171 -330.30949 0 538800 -330.30949 -330.30949 -0.073552843 -0.073974612 -0.090032161 -0.056651756 -330.30949 0 538900 -330.30949 -330.30949 -0.01211612 0.0040358141 -0.022248096 -0.018136077 -330.30949 0 539000 -330.30949 -330.30949 -0.00065154353 -0.00014671527 -0.00076802865 -0.0010398867 -330.30949 0 539100 -330.30949 -330.30949 -0.0003861901 -0.00031002729 -0.00040376999 -0.00044477303 -330.30949 0 539200 -330.30949 -330.30949 -8.7989455e-06 -5.5715112e-05 3.6862617e-05 -7.544341e-06 -330.30949 0 539300 -330.30949 -330.30949 1.6742124e-08 -1.1630503e-08 4.0331627e-08 2.1525248e-08 -330.30949 0 539338 -330.30949 -330.30949 1.5443467e-08 3.6877532e-08 5.2569664e-09 4.1959031e-09 -330.30949 0 Loop time of 0.761238 on 1 procs for 894 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303323543 -330.309490696 -330.309490696 Force two-norm initial, final = 1.04477 4.80145e-11 Force max component initial, final = 1.00142 4.56823e-11 Final line search alpha, max atom move = 1 4.56823e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62904 | 0.62904 | 0.62904 | 0.0 | 82.63 Neigh | 0.035806 | 0.035806 | 0.035806 | 0.0 | 4.70 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 3.09 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.12 Other | | 0.07179 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 539338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539338 -330.35271 -330.35271 -228.0229 -64.661754 -26.883037 -592.5239 -330.35271 0 539400 -330.35644 -330.35644 -5.3857052 -2.8208041 10.118109 -23.454421 -330.35644 0 539500 -330.35651 -330.35651 10.941963 9.7404979 15.564539 7.5208505 -330.35651 0 539600 -330.35651 -330.35651 -0.46317454 0.36467397 -0.38116884 -1.3730287 -330.35651 0 539700 -330.35651 -330.35651 1.1648628 1.1951378 2.7272545 -0.42780402 -330.35651 0 539800 -330.35651 -330.35651 0.1083684 0.38321144 -0.16216111 0.10405488 -330.35651 0 539900 -330.35651 -330.35651 0.077157362 -0.037185327 0.0018915619 0.26676585 -330.35651 0 540000 -330.35651 -330.35651 0.023826972 0.013029496 0.057007349 0.0014440719 -330.35651 0 540100 -330.35651 -330.35651 0.00072291545 0.0013329623 0.0013319153 -0.00049613122 -330.35651 0 540200 -330.35651 -330.35651 0.00011804244 0.00012471677 0.00012371336 0.00010569719 -330.35651 0 540230 -330.35651 -330.35651 3.5633655e-06 8.7728509e-06 4.5547429e-06 -2.6374974e-06 -330.35651 0 Loop time of 0.741116 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352705262 -330.356512642 -330.356512642 Force two-norm initial, final = 0.771334 5.549e-08 Force max component initial, final = 0.734154 1.13234e-08 Final line search alpha, max atom move = 1 1.13234e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60911 | 0.60911 | 0.60911 | 0.0 | 82.19 Neigh | 0.039675 | 0.039675 | 0.039675 | 0.0 | 5.35 Comm | 0.022989 | 0.022989 | 0.022989 | 0.0 | 3.10 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.12 Other | | 0.06829 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 100 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 : 540230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540230 -330.37847 -330.37847 -109.95784 -77.364218 5.1002682 -257.60957 -330.37847 0 540300 -330.37939 -330.37939 -4.5697293 -4.7348528 -19.502453 10.528118 -330.37939 0 540400 -330.37941 -330.37941 -1.7705418 -0.43895777 -2.6630276 -2.2096401 -330.37941 0 540500 -330.37941 -330.37941 -0.73005444 0.91901042 -2.5673889 -0.54178489 -330.37941 0 540600 -330.37941 -330.37941 -0.17098163 -0.17471327 -0.25781939 -0.080412226 -330.37941 0 540700 -330.37941 -330.37941 0.31039813 0.21396353 0.38498177 0.33224909 -330.37941 0 540800 -330.37941 -330.37941 0.0025100658 0.0007677607 -0.0017275817 0.0084900184 -330.37941 0 540900 -330.37941 -330.37941 0.00021738874 0.00021416523 -0.00038764531 0.00082564629 -330.37941 0 540927 -330.37941 -330.37941 -2.5734384e-05 -6.4192449e-05 -0.00026249427 0.00024948357 -330.37941 0 Loop time of 0.527753 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 = -330.378466068 -330.379414677 -330.379414677 Force two-norm initial, final = 0.349855 9.70358e-07 Force max component initial, final = 0.319116 3.25113e-07 Final line search alpha, max atom move = 1 3.25113e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4432 | 0.4432 | 0.4432 | 0.0 | 83.98 Neigh | 0.020131 | 0.020131 | 0.020131 | 0.0 | 3.81 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 2.99 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.12 Other | | 0.04791 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 540927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540927 -330.37628 -330.37628 77.123277 -53.713503 67.213299 217.87003 -330.37628 0 541000 -330.37681 -330.37681 3.6167118 3.2133008 3.8377114 3.7991234 -330.37681 0 541100 -330.37681 -330.37681 -0.31686054 -1.4192223 -0.79793924 1.2665799 -330.37681 0 541200 -330.37681 -330.37681 -0.69656226 -1.3807153 -0.24181511 -0.46715638 -330.37681 0 541300 -330.37682 -330.37682 0.022872432 -0.64878169 0.0058581212 0.71154086 -330.37682 0 541400 -330.37682 -330.37682 -0.0083331249 -0.058813343 0.00021345463 0.033600514 -330.37682 0 541500 -330.37682 -330.37682 -0.00017039513 -0.00058347273 -0.00041112729 0.00048341464 -330.37682 0 541600 -330.37682 -330.37682 -1.7298898e-05 -1.1955641e-05 -7.7941621e-05 3.8000569e-05 -330.37682 0 541700 -330.37682 -330.37682 1.816743e-08 1.7173728e-08 1.8375078e-08 1.8953483e-08 -330.37682 0 541786 -330.37682 -330.37682 3.6709051e-08 3.7904103e-08 1.0454984e-08 6.1768064e-08 -330.37682 0 Loop time of 0.668193 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376280216 -330.376815064 -330.376815064 Force two-norm initial, final = 0.303746 9.14283e-11 Force max component initial, final = 0.269858 7.65017e-11 Final line search alpha, max atom move = 1 7.65017e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56879 | 0.56879 | 0.56879 | 0.0 | 85.12 Neigh | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.45 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 2.94 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.0625 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541786 -330.34818 -330.34818 210.77021 -62.718992 121.17152 573.85809 -330.34818 0 541800 -330.35046 -330.35046 -6.1161232 -16.11668 -15.023773 12.792083 -330.35046 0 541900 -330.35076 -330.35076 0.99354057 1.2413537 0.067160936 1.672107 -330.35076 0 542000 -330.35076 -330.35076 -0.098576915 -0.0019832739 -0.27764432 -0.016103151 -330.35076 0 542100 -330.35076 -330.35076 0.0010328037 -0.017812671 0.015023328 0.0058877547 -330.35076 0 542200 -330.35076 -330.35076 -3.9058527e-05 -2.136331e-05 -1.4679401e-05 -8.1132871e-05 -330.35076 0 542300 -330.35076 -330.35076 -1.718311e-08 -3.5202284e-08 -5.231869e-08 3.5971644e-08 -330.35076 0 542355 -330.35076 -330.35076 6.7936618e-09 1.2612065e-08 -1.2888607e-08 2.0657528e-08 -330.35076 0 Loop time of 0.484857 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 = -330.348184198 -330.350764794 -330.350764794 Force two-norm initial, final = 0.759658 3.44376e-11 Force max component initial, final = 0.710833 2.55844e-11 Final line search alpha, max atom move = 1 2.55844e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39665 | 0.39665 | 0.39665 | 0.0 | 81.81 Neigh | 0.027516 | 0.027516 | 0.027516 | 0.0 | 5.68 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 3.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.12 Other | | 0.04486 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 542355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542355 -330.30307 -330.30307 267.88119 -92.747954 146.87578 749.51575 -330.30307 0 542400 -330.30711 -330.30711 48.12941 62.164348 76.02891 6.194973 -330.30711 0 542500 -330.30722 -330.30722 -1.5055588 5.0764028 -5.7432634 -3.8498159 -330.30722 0 542600 -330.30722 -330.30722 -1.450775 -1.2862965 -3.2617594 0.19573103 -330.30722 0 542700 -330.30722 -330.30722 -0.43763654 -0.62152646 0.17552318 -0.86690635 -330.30722 0 542800 -330.30722 -330.30722 0.059876774 0.0507856 0.035394473 0.093450249 -330.30722 0 542900 -330.30722 -330.30722 0.020437889 -0.015575599 -0.0010499057 0.077939171 -330.30722 0 543000 -330.30722 -330.30722 0.0012490474 0.00062921672 0.00066866651 0.0024492589 -330.30722 0 543031 -330.30722 -330.30722 -0.0017486918 -0.0030437198 -0.0012888205 -0.00091353527 -330.30722 0 Loop time of 0.594202 on 1 procs for 676 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 = -330.303074379 -330.307219403 -330.307219403 Force two-norm initial, final = 0.990981 4.31938e-06 Force max component initial, final = 0.928556 3.77252e-06 Final line search alpha, max atom move = 1 3.77252e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4852 | 0.4852 | 0.4852 | 0.0 | 81.66 Neigh | 0.033462 | 0.033462 | 0.033462 | 0.0 | 5.63 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 3.21 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.12 Other | | 0.05563 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543031 -330.24855 -330.24855 285.25981 -116.41755 153.68465 818.51232 -330.24855 0 543100 -330.25324 -330.25324 -1.2878428 -2.4738361 -3.1555651 1.7658729 -330.25324 0 543200 -330.2533 -330.2533 1.7451083 2.3099552 0.77696023 2.1484095 -330.2533 0 543300 -330.25331 -330.25331 0.39722872 0.32084119 0.026313511 0.84453146 -330.25331 0 543400 -330.25331 -330.25331 1.2355813 2.3910628 0.12604469 1.1896364 -330.25331 0 543500 -330.25331 -330.25331 0.18882558 -0.22557135 0.28646139 0.5055867 -330.25331 0 543600 -330.25331 -330.25331 0.080666485 0.22349723 -0.016147865 0.034650089 -330.25331 0 543677 -330.25331 -330.25331 -0.077016309 -0.14364976 -0.048165096 -0.03923407 -330.25331 0 Loop time of 0.528282 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 = -330.248546949 -330.253306068 -330.253306068 Force two-norm initial, final = 1.08282 0.00019726 Force max component initial, final = 1.01422 0.00017808 Final line search alpha, max atom move = 1 0.00017808 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43049 | 0.43049 | 0.43049 | 0.0 | 81.49 Neigh | 0.033089 | 0.033089 | 0.033089 | 0.0 | 6.26 Comm | 0.016526 | 0.016526 | 0.016526 | 0.0 | 3.13 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.12 Other | | 0.04743 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 543677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543677 -330.1908 -330.1908 280.82051 -123.21483 148.54549 817.13088 -330.1908 0 543700 -330.19513 -330.19513 -20.555043 3.278645 -24.191765 -40.752011 -330.19513 0 543800 -330.1954 -330.1954 3.3881804 8.0224857 -1.0876995 3.229755 -330.1954 0 543900 -330.19541 -330.19541 0.16093525 -1.2206553 0.75148133 0.95197969 -330.19541 0 544000 -330.19541 -330.19541 0.00045893108 -0.069221923 0.025129579 0.045469137 -330.19541 0 544100 -330.19541 -330.19541 1.531447e-05 -2.3273215e-05 9.6775622e-06 5.9539063e-05 -330.19541 0 544197 -330.19541 -330.19541 9.7414893e-08 3.9433928e-08 1.1371935e-07 1.390914e-07 -330.19541 0 Loop time of 0.442125 on 1 procs for 520 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 = -330.190804312 -330.195405512 -330.195405512 Force two-norm initial, final = 1.08059 3.09445e-10 Force max component initial, final = 1.0127 1.72351e-10 Final line search alpha, max atom move = 1 1.72351e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36033 | 0.36033 | 0.36033 | 0.0 | 81.50 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 5.85 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 3.12 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.13 Other | | 0.04148 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544197 -330.13478 -330.13478 264.80245 -108.86736 136.9119 766.36281 -330.13478 0 544200 -330.13535 -330.13535 366.97625 319.86204 229.19142 551.87529 -330.13535 0 544300 -330.13871 -330.13871 9.1996561 -31.702306 57.156788 2.1444859 -330.13871 0 544400 -330.13873 -330.13873 0.10230852 -0.045969311 0.56109162 -0.20819675 -330.13873 0 544500 -330.13873 -330.13873 -0.032750663 0.091241289 -0.11353423 -0.075959046 -330.13873 0 544600 -330.13873 -330.13873 -0.057857865 -0.37838705 -0.39381539 0.59862884 -330.13873 0 544700 -330.13873 -330.13873 0.00098208989 0.0019630286 0.0012540593 -0.00027081826 -330.13873 0 544800 -330.13873 -330.13873 -0.00060104652 -0.00039783579 -0.00055618764 -0.00084911613 -330.13873 0 544900 -330.13873 -330.13873 -4.7826485e-07 4.4057697e-06 1.4557485e-05 -2.0398049e-05 -330.13873 0 544975 -330.13873 -330.13873 -2.1745101e-09 7.9370503e-10 -7.4323097e-09 1.1507424e-10 -330.13873 0 Loop time of 0.57805 on 1 procs for 778 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 = -330.134778074 -330.138730106 -330.138730106 Force two-norm initial, final = 1.0112 2.65384e-11 Force max component initial, final = 0.949966 9.21413e-12 Final line search alpha, max atom move = 1 9.21413e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4839 | 0.4839 | 0.4839 | 0.0 | 83.71 Neigh | 0.023703 | 0.023703 | 0.023703 | 0.0 | 4.10 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 3.02 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.11 Other | | 0.05216 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 544975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544975 -330.08427 -330.08427 240.12225 -79.633479 120.83935 679.16089 -330.08427 0 545000 -330.08716 -330.08716 -3.4567797 -4.2612233 -6.5504413 0.44132553 -330.08716 0 545100 -330.08732 -330.08732 4.6052923 9.6557708 1.3834894 2.7766168 -330.08732 0 545200 -330.08732 -330.08732 1.37609 -0.65483153 2.3776657 2.4054357 -330.08732 0 545300 -330.08732 -330.08732 0.25586519 -0.17058717 0.43965435 0.49852839 -330.08732 0 545400 -330.08732 -330.08732 0.027733271 0.030771979 0.031659472 0.020768363 -330.08732 0 545500 -330.08732 -330.08732 0.022634387 0.0097309021 0.0311666 0.027005659 -330.08732 0 545600 -330.08732 -330.08732 0.00078637879 0.0020505651 0.0018011293 -0.0014925581 -330.08732 0 545700 -330.08732 -330.08732 2.770511e-06 2.0441441e-05 -1.531667e-05 3.1867624e-06 -330.08732 0 545800 -330.08732 -330.08732 2.702228e-08 7.8028944e-08 4.7437438e-08 -4.4399542e-08 -330.08732 0 545900 -330.08732 -330.08732 1.3825571e-08 1.4954468e-08 1.0822908e-08 1.5699336e-08 -330.08732 0 545920 -330.08732 -330.08732 2.3872427e-09 7.8448528e-09 -5.1771529e-11 -6.3135302e-10 -330.08732 0 Loop time of 0.694139 on 1 procs for 945 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 = -330.084271941 -330.087323856 -330.087323856 Force two-norm initial, final = 0.892976 1.36741e-11 Force max component initial, final = 0.842033 9.72934e-12 Final line search alpha, max atom move = 1 9.72934e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58745 | 0.58745 | 0.58745 | 0.0 | 84.63 Neigh | 0.022106 | 0.022106 | 0.022106 | 0.0 | 3.18 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 2.98 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.12 Other | | 0.06287 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 545920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545920 -330.04189 -330.04189 204.42681 -50.462262 99.4865 564.25619 -330.04189 0 546000 -330.04396 -330.04396 4.0299869 33.471549 -34.432765 13.051176 -330.04396 0 546100 -330.04397 -330.04397 -0.62036088 -1.6384724 -0.90286263 0.68025234 -330.04397 0 546200 -330.04398 -330.04398 -0.5115226 -0.37662595 -0.010874782 -1.1470671 -330.04398 0 546300 -330.04398 -330.04398 -0.008628734 -0.25835207 0.3034402 -0.07097433 -330.04398 0 546400 -330.04398 -330.04398 0.0033360086 -0.025870428 -0.081425962 0.11730442 -330.04398 0 546500 -330.04398 -330.04398 -0.0061091621 -0.011653664 0.0015380473 -0.0082118695 -330.04398 0 546600 -330.04398 -330.04398 -0.0015127623 -6.5142961e-05 -0.0039744243 -0.00049871958 -330.04398 0 546700 -330.04398 -330.04398 3.7650421e-05 4.0579513e-05 3.5475678e-05 3.6896073e-05 -330.04398 0 546779 -330.04398 -330.04398 -7.9769369e-09 -5.8138532e-10 -8.7591771e-09 -1.4590248e-08 -330.04398 0 Loop time of 0.690113 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041892693 -330.043975878 -330.043975878 Force two-norm initial, final = 0.739368 3.05398e-11 Force max component initial, final = 0.699699 1.80911e-11 Final line search alpha, max atom move = 1 1.80911e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58221 | 0.58221 | 0.58221 | 0.0 | 84.36 Neigh | 0.021499 | 0.021499 | 0.021499 | 0.0 | 3.12 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 2.98 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.06486 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 546779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546779 -330.0091 -330.0091 159.66936 -25.840706 73.629513 431.21926 -330.0091 0 546800 -330.01021 -330.01021 -70.13231 -108.6579 -13.510779 -88.228252 -330.01021 0 546900 -330.0103 -330.0103 -0.094786823 0.032396984 0.23916427 -0.55592172 -330.0103 0 547000 -330.0103 -330.0103 0.57725143 0.48893714 0.58101581 0.66180134 -330.0103 0 547100 -330.0103 -330.0103 0.15352806 0.089123294 0.18114502 0.19031586 -330.0103 0 547200 -330.0103 -330.0103 -0.20373394 -0.15816154 -0.24579441 -0.20724587 -330.0103 0 547300 -330.0103 -330.0103 -0.053388933 -0.057107266 -0.0558994 -0.047160134 -330.0103 0 547400 -330.0103 -330.0103 -0.052586372 -0.055057083 -0.031718444 -0.070983588 -330.0103 0 547500 -330.0103 -330.0103 -0.035348419 -0.042646365 -0.058998858 -0.0044000351 -330.0103 0 547530 -330.0103 -330.0103 -0.0045430681 -0.047042909 -0.011819068 0.045232773 -330.0103 0 Loop time of 0.601583 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.009095339 -330.010302534 -330.010302534 Force two-norm initial, final = 0.563029 8.53054e-05 Force max component initial, final = 0.534814 5.8355e-05 Final line search alpha, max atom move = 1 5.8355e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5012 | 0.5012 | 0.5012 | 0.0 | 83.31 Neigh | 0.025193 | 0.025193 | 0.025193 | 0.0 | 4.19 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 3.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.12 Other | | 0.05595 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547530 -329.98682 -329.98682 111.07606 -2.5220345 46.813878 288.93634 -329.98682 0 547600 -329.98734 -329.98734 0.33773474 -1.8375657 -0.65671109 3.507481 -329.98734 0 547700 -329.98736 -329.98736 0.090693905 0.092580022 0.090701398 0.088800296 -329.98736 0 547800 -329.98736 -329.98736 0.009617539 -0.0072002313 0.067896498 -0.03184365 -329.98736 0 547900 -329.98736 -329.98736 -0.00056286765 -3.0754632e-05 -0.00031875746 -0.0013390909 -329.98736 0 548000 -329.98736 -329.98736 -0.0001013948 -0.00037420847 0.00072874467 -0.00065872061 -329.98736 0 548100 -329.98736 -329.98736 -5.7308815e-06 -1.0407429e-05 -6.2638997e-06 -5.2131594e-07 -329.98736 0 548150 -329.98736 -329.98736 -6.6726124e-08 2.5547103e-08 -3.4167671e-07 1.1595123e-07 -329.98736 0 Loop time of 0.483833 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986817486 -329.98735527 -329.98735527 Force two-norm initial, final = 0.375764 2.96648e-09 Force max component initial, final = 0.358396 8.25397e-10 Final line search alpha, max atom move = 1 8.25397e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40419 | 0.40419 | 0.40419 | 0.0 | 83.54 Neigh | 0.019185 | 0.019185 | 0.019185 | 0.0 | 3.97 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 3.06 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.12 Other | | 0.04494 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 548150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548150 -329.97586 -329.97586 55.453151 6.7533987 20.921608 138.68445 -329.97586 0 548200 -329.97598 -329.97598 -2.4718759 -3.5480588 -6.6482604 2.7806913 -329.97598 0 548300 -329.97599 -329.97599 1.3803888 1.3568086 1.8445159 0.93984204 -329.97599 0 548400 -329.97599 -329.97599 0.094713031 0.10519675 0.25595464 -0.077012296 -329.97599 0 548495 -329.97599 -329.97599 -0.040508578 -0.056477987 -0.031173214 -0.033874533 -329.97599 0 Loop time of 0.268724 on 1 procs for 345 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975860439 -329.975985823 -329.975985823 Force two-norm initial, final = 0.180041 0.000140619 Force max component initial, final = 0.17204 7.00651e-05 Final line search alpha, max atom move = 1 7.00651e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22177 | 0.22177 | 0.22177 | 0.0 | 82.53 Neigh | 0.0136 | 0.0136 | 0.0136 | 0.0 | 5.06 Comm | 0.0082819 | 0.0082819 | 0.0082819 | 0.0 | 3.08 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.11 Other | | 0.02471 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548495 -329.9766 -329.9766 -8.1785802 -3.1412903 -4.319344 -17.075106 -329.9766 0 548500 -329.97662 -329.97662 -9.8995448 -11.657415 -7.3365715 -10.704648 -329.97662 0 548600 -329.97662 -329.97662 -0.70968434 -0.25346141 -1.47684 -0.39875165 -329.97662 0 548700 -329.97662 -329.97662 -0.0090731163 -0.62773295 0.36394349 0.23657011 -329.97662 0 548800 -329.97662 -329.97662 -0.11890918 -0.33743407 0.29454134 -0.31383481 -329.97662 0 548900 -329.97662 -329.97662 0.026703143 -0.09616911 0.29628307 -0.12000453 -329.97662 0 549000 -329.97662 -329.97662 0.017694674 0.011449541 0.034663547 0.0069709328 -329.97662 0 549066 -329.97662 -329.97662 0.00011125452 0.0017734777 -0.00068659395 -0.00075312018 -329.97662 0 Loop time of 0.411564 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976599869 -329.976618038 -329.976618038 Force two-norm initial, final = 0.0290086 2.66405e-06 Force max component initial, final = 0.0211829 2.20012e-06 Final line search alpha, max atom move = 1 2.20012e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35547 | 0.35547 | 0.35547 | 0.0 | 86.37 Neigh | 0.0049729 | 0.0049729 | 0.0049729 | 0.0 | 1.21 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 2.91 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.11 Other | | 0.03857 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 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 : 549066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549066 -329.98886 -329.98886 -68.641582 -7.5027969 -29.354792 -169.06716 -329.98886 0 549100 -329.98909 -329.98909 0.88113068 1.1518129 1.7326159 -0.2410367 -329.98909 0 549200 -329.9891 -329.9891 -0.31008143 -0.41204981 -0.083743052 -0.43445144 -329.9891 0 549300 -329.9891 -329.9891 -0.19757353 0.13571592 -0.19438891 -0.53404759 -329.9891 0 549400 -329.9891 -329.9891 0.16246029 0.22919815 0.088982326 0.16920038 -329.9891 0 549500 -329.9891 -329.9891 0.010022797 -0.031372322 0.04753871 0.013902003 -329.9891 0 549529 -329.9891 -329.9891 -0.062412818 -0.081996644 -0.077665751 -0.027576059 -329.9891 0 Loop time of 0.393111 on 1 procs for 463 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 = -329.988861627 -329.989096749 -329.989096749 Force two-norm initial, final = 0.222705 0.000152105 Force max component initial, final = 0.209739 0.000101716 Final line search alpha, max atom move = 1 0.000101716 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33515 | 0.33515 | 0.33515 | 0.0 | 85.25 Neigh | 0.0080183 | 0.0080183 | 0.0080183 | 0.0 | 2.04 Comm | 0.011494 | 0.011494 | 0.011494 | 0.0 | 2.92 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.12 Other | | 0.03787 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 549529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549529 -330.01205 -330.01205 -120.12678 6.6550348 -54.803033 -312.23235 -330.01205 0 549600 -330.01278 -330.01278 1.232957 3.1137009 -0.73843357 1.3236036 -330.01278 0 549700 -330.01279 -330.01279 -0.28280474 -0.22292569 -0.39040868 -0.23507986 -330.01279 0 549800 -330.01279 -330.01279 -0.10391879 0.13385579 -0.25595674 -0.18965542 -330.01279 0 549900 -330.01279 -330.01279 0.046796676 0.035065813 0.1283457 -0.023021487 -330.01279 0 550000 -330.01279 -330.01279 0.0068842627 0.0066254154 0.0040355079 0.0099918648 -330.01279 0 550096 -330.01279 -330.01279 -5.2808925e-05 -2.870451e-05 -7.1828791e-05 -5.7893474e-05 -330.01279 0 Loop time of 0.482623 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.012051801 -330.012788358 -330.012788358 Force two-norm initial, final = 0.409013 1.71359e-07 Force max component initial, final = 0.387321 8.90937e-08 Final line search alpha, max atom move = 1 8.90937e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40336 | 0.40336 | 0.40336 | 0.0 | 83.58 Neigh | 0.01734 | 0.01734 | 0.01734 | 0.0 | 3.59 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 3.06 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Other | | 0.04642 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 550096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550096 -330.04543 -330.04543 -167.63674 25.365732 -79.966189 -448.30975 -330.04543 0 550100 -330.04591 -330.04591 -361.48132 -704.59945 -304.57125 -75.273263 -330.04591 0 550200 -330.0469 -330.0469 -11.309395 7.6715157 -11.487378 -30.112322 -330.0469 0 550300 -330.04691 -330.04691 -0.9614296 0.31710407 -2.5837303 -0.61766254 -330.04691 0 550400 -330.04691 -330.04691 -0.35396518 -1.1917859 0.0026242347 0.12726614 -330.04691 0 550500 -330.04691 -330.04691 -0.033222711 -0.030924427 -0.045967758 -0.02277595 -330.04691 0 550600 -330.04691 -330.04691 -0.0020772595 0.0062833298 -0.0040466974 -0.0084684109 -330.04691 0 550700 -330.04691 -330.04691 -0.0041435154 -0.0095738983 0.0028426706 -0.0056993184 -330.04691 0 550800 -330.04691 -330.04691 -1.5145494e-05 -0.0016250871 -0.0023124297 0.0038920803 -330.04691 0 550802 -330.04691 -330.04691 0.0088190652 0.0088676588 0.0088071867 0.0087823502 -330.04691 0 Loop time of 0.563979 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.045425741 -330.04691256 -330.04691256 Force two-norm initial, final = 0.58699 1.8964e-05 Force max component initial, final = 0.556065 1.09968e-05 Final line search alpha, max atom move = 1 1.09968e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46336 | 0.46336 | 0.46336 | 0.0 | 82.16 Neigh | 0.030311 | 0.030311 | 0.030311 | 0.0 | 5.37 Comm | 0.01767 | 0.01767 | 0.01767 | 0.0 | 3.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.11 Other | | 0.05187 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 550802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550802 -330.08817 -330.08817 -210.81098 43.692022 -102.19368 -573.93129 -330.08817 0 550900 -330.09057 -330.09057 4.2652008 3.5988916 6.834589 2.3621217 -330.09057 0 551000 -330.09059 -330.09059 1.1209658 2.0679802 1.0618582 0.23305908 -330.09059 0 551100 -330.09059 -330.09059 0.33739553 -0.32704733 0.99339095 0.34584297 -330.09059 0 551200 -330.09059 -330.09059 0.0058688895 -0.005963869 -0.052706247 0.076276785 -330.09059 0 551300 -330.09059 -330.09059 -0.0029630859 -0.0026892641 -0.00037787829 -0.0058221152 -330.09059 0 551400 -330.09059 -330.09059 7.0483073e-06 1.1379889e-05 3.1691843e-05 -2.1926811e-05 -330.09059 0 551412 -330.09059 -330.09059 1.9235012e-05 1.2782394e-05 -6.3244263e-06 5.1247069e-05 -330.09059 0 Loop time of 0.496853 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.088167336 -330.090594143 -330.090594143 Force two-norm initial, final = 0.751231 9.16504e-08 Force max component initial, final = 0.711778 6.35611e-08 Final line search alpha, max atom move = 1 6.35611e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 80.97 Neigh | 0.032927 | 0.032927 | 0.032927 | 0.0 | 6.63 Comm | 0.015746 | 0.015746 | 0.015746 | 0.0 | 3.17 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.11 Other | | 0.04517 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 551412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551412 -330.13881 -330.13881 -242.78172 67.832016 -118.74501 -677.43217 -330.13881 0 551500 -330.1422 -330.1422 1.5421836 3.7922262 -0.86942656 1.7037511 -330.1422 0 551600 -330.14222 -330.14222 0.65980232 0.89954992 0.84144898 0.23840805 -330.14222 0 551700 -330.14222 -330.14222 -0.36537154 -0.63122909 -0.66109185 0.19620631 -330.14222 0 551800 -330.14222 -330.14222 -0.051599007 -0.069956889 -0.023416237 -0.061423895 -330.14222 0 551900 -330.14222 -330.14222 0.00069812977 -0.0049759826 0.0081007769 -0.001030405 -330.14222 0 552000 -330.14222 -330.14222 3.9123332e-06 4.2586401e-07 1.0522299e-05 7.8883621e-07 -330.14222 0 552026 -330.14222 -330.14222 0.00018659093 0.00015559118 0.00027173851 0.00013244311 -330.14222 0 Loop time of 0.486191 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 = -330.13881228 -330.142221641 -330.142221641 Force two-norm initial, final = 0.88718 4.21738e-07 Force max component initial, final = 0.839985 3.36884e-07 Final line search alpha, max atom move = 1 3.36884e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40268 | 0.40268 | 0.40268 | 0.0 | 82.82 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 4.71 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 3.11 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.12 Other | | 0.04484 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 552026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552026 -330.19467 -330.19467 -261.70978 90.587864 -130.39565 -745.32156 -330.19467 0 552100 -330.19882 -330.19882 2.168608 -0.32471604 2.8041645 4.0263755 -330.19882 0 552200 -330.19889 -330.19889 -2.4151355 -1.0322169 -2.8916475 -3.321542 -330.19889 0 552300 -330.19889 -330.19889 -0.08011395 -0.078170233 -0.2255699 0.063398286 -330.19889 0 552400 -330.19889 -330.19889 0.060758506 0.10360069 0.077761895 0.00091293481 -330.19889 0 552475 -330.19889 -330.19889 -0.00074885831 -0.004101572 0.00013136172 0.0017236353 -330.19889 0 Loop time of 0.360901 on 1 procs for 449 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.194666909 -330.198894316 -330.198894316 Force two-norm initial, final = 0.977857 1.19117e-05 Force max component initial, final = 0.923973 5.08247e-06 Final line search alpha, max atom move = 1 5.08247e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28822 | 0.28822 | 0.28822 | 0.0 | 79.86 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 7.81 Comm | 0.011719 | 0.011719 | 0.011719 | 0.0 | 3.25 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03229 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 552475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552475 -330.25162 -330.25162 -266.35517 101.62358 -137.77837 -762.91074 -330.25162 0 552500 -330.25594 -330.25594 45.228315 3.1686301 -24.866429 157.38274 -330.25594 0 552600 -330.25624 -330.25624 -0.29662887 -0.71251911 -0.43586229 0.2584948 -330.25624 0 552700 -330.25624 -330.25624 0.19075062 0.33462222 -0.039730962 0.27736062 -330.25624 0 552800 -330.25624 -330.25624 -9.9808215e-05 0.027735823 0.095171944 -0.12320719 -330.25624 0 552900 -330.25624 -330.25624 -0.0018383148 -0.0015556393 -0.0015594964 -0.0023998087 -330.25624 0 553000 -330.25624 -330.25624 -1.4393598e-06 5.8386877e-05 -6.6415893e-05 3.7109367e-06 -330.25624 0 553100 -330.25624 -330.25624 -3.3474463e-07 -8.985331e-08 -5.1285153e-07 -4.0152906e-07 -330.25624 0 553123 -330.25624 -330.25624 2.3242971e-08 -1.3131627e-07 1.937451e-07 7.3000759e-09 -330.25624 0 Loop time of 0.534537 on 1 procs for 648 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251615693 -330.256242421 -330.256242421 Force two-norm initial, final = 1.00367 3.24941e-10 Force max component initial, final = 0.945571 2.40096e-10 Final line search alpha, max atom move = 1 2.40096e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4388 | 0.4388 | 0.4388 | 0.0 | 82.09 Neigh | 0.028129 | 0.028129 | 0.028129 | 0.0 | 5.26 Comm | 0.016921 | 0.016921 | 0.016921 | 0.0 | 3.17 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.12 Other | | 0.04991 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 553123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553123 -330.30395 -330.30395 -251.09044 100.23532 -138.11099 -715.39565 -330.30395 0 553200 -330.30822 -330.30822 -3.1297428 6.8493299 -17.446092 1.2075333 -330.30822 0 553300 -330.30829 -330.30829 19.665693 24.122893 12.826367 22.04782 -330.30829 0 553400 -330.30829 -330.30829 -2.2091978 -2.9602632 -2.4561471 -1.2111833 -330.30829 0 553500 -330.30829 -330.30829 -0.0013280451 0.00028366382 0.002692832 -0.0069606311 -330.30829 0 553600 -330.30829 -330.30829 -3.8977734e-05 -0.00010785944 -0.00020277614 0.00019370238 -330.30829 0 553700 -330.30829 -330.30829 1.2121359e-07 1.3647176e-05 -1.8839963e-05 5.5564281e-06 -330.30829 0 553800 -330.30829 -330.30829 2.7421256e-08 1.8562242e-07 -1.7753766e-07 7.4179008e-08 -330.30829 0 553844 -330.30829 -330.30829 -3.4844955e-09 -3.472729e-09 -6.5634956e-09 -4.1726192e-10 -330.30829 0 Loop time of 0.625773 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303945935 -330.308290127 -330.308290127 Force two-norm initial, final = 0.944938 1.26907e-11 Force max component initial, final = 0.886484 8.1322e-12 Final line search alpha, max atom move = 1 8.1322e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5117 | 0.5117 | 0.5117 | 0.0 | 81.77 Neigh | 0.033725 | 0.033725 | 0.033725 | 0.0 | 5.39 Comm | 0.019695 | 0.019695 | 0.019695 | 0.0 | 3.15 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.12 Other | | 0.05976 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 553844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553844 -330.34441 -330.34441 -207.02885 90.918414 -126.36614 -585.63881 -330.34441 0 553900 -330.34753 -330.34753 10.817077 19.230872 8.5153313 4.7050269 -330.34753 0 554000 -330.34762 -330.34762 1.0697953 0.676263 -1.9202803 4.4534031 -330.34762 0 554100 -330.34762 -330.34762 -0.60662626 0.021389948 0.42188477 -2.2631535 -330.34762 0 554200 -330.34762 -330.34762 0.4061262 0.43780133 0.35542249 0.42515478 -330.34762 0 554300 -330.34762 -330.34762 0.40296171 0.22048208 0.55142286 0.43698018 -330.34762 0 554400 -330.34762 -330.34762 0.054688678 0.05828654 0.096630545 0.0091489499 -330.34762 0 554500 -330.34762 -330.34762 0.28014214 0.20688866 0.27375593 0.35978183 -330.34762 0 554600 -330.34762 -330.34762 0.0091013308 -0.0049235182 0.004308154 0.027919357 -330.34762 0 554700 -330.34762 -330.34762 0.0036187906 0.0050358331 0.0024041374 0.0034164012 -330.34762 0 554800 -330.34762 -330.34762 0.0006108387 0.0017591677 -0.00012447815 0.00019782657 -330.34762 0 554900 -330.34762 -330.34762 -2.1573875e-07 1.252162e-05 -1.1219535e-05 -1.9493018e-06 -330.34762 0 554974 -330.34762 -330.34762 -9.514476e-08 -1.6252304e-07 -3.5194866e-08 -8.7716378e-08 -330.34762 0 Loop time of 0.950359 on 1 procs for 1130 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 = -330.34441444 -330.347620051 -330.347620051 Force two-norm initial, final = 0.779396 2.33436e-10 Force max component initial, final = 0.725546 2.01256e-10 Final line search alpha, max atom move = 1 2.01256e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78703 | 0.78703 | 0.78703 | 0.0 | 82.81 Neigh | 0.041808 | 0.041808 | 0.041808 | 0.0 | 4.40 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 3.11 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.12 Other | | 0.09057 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 554974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554974 -330.36518 -330.36518 -119.38244 83.060908 -96.634998 -344.57324 -330.36518 0 555000 -330.36636 -330.36636 4.9072861 -3.8868988 -38.160113 56.76887 -330.36636 0 555100 -330.36652 -330.36652 -0.01064296 0.9006875 0.024779541 -0.95739592 -330.36652 0 555200 -330.36653 -330.36653 0.021385193 -0.42820858 -0.3251416 0.81750576 -330.36653 0 555300 -330.36653 -330.36653 0.48724757 0.25925751 0.16988291 1.0326023 -330.36653 0 555400 -330.36653 -330.36653 -0.36470805 -0.61579168 -0.33558152 -0.14275094 -330.36653 0 555500 -330.36653 -330.36653 -0.054876446 -0.028894269 -0.082551739 -0.053183331 -330.36653 0 555600 -330.36653 -330.36653 -0.012250733 -0.026984903 -0.022102512 0.012335215 -330.36653 0 555700 -330.36653 -330.36653 0.00028059094 -0.0038374119 -0.0081888412 0.012868026 -330.36653 0 555800 -330.36653 -330.36653 8.2702531e-07 -1.3039284e-05 8.9333472e-06 6.5870124e-06 -330.36653 0 555900 -330.36653 -330.36653 8.7323018e-09 8.0932923e-09 6.9413184e-09 1.1162295e-08 -330.36653 0 555936 -330.36653 -330.36653 7.4668045e-09 1.0753845e-08 -7.1566895e-09 1.8803258e-08 -330.36653 0 Loop time of 0.73749 on 1 procs for 962 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 = -330.365183635 -330.366529862 -330.366529862 Force two-norm initial, final = 0.473292 3.27303e-11 Force max component initial, final = 0.426815 2.32941e-11 Final line search alpha, max atom move = 1 2.32941e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61721 | 0.61721 | 0.61721 | 0.0 | 83.69 Neigh | 0.027664 | 0.027664 | 0.027664 | 0.0 | 3.75 Comm | 0.022641 | 0.022641 | 0.022641 | 0.0 | 3.07 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.12 Other | | 0.06892 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 555936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555936 -330.35986 -330.35986 47.014085 105.64804 -45.790163 81.184379 -330.35986 0 556000 -330.36016 -330.36016 -0.53696459 -1.8725765 0.56829042 -0.3066077 -330.36016 0 556100 -330.36017 -330.36017 -1.9164689 -4.4742754 -0.22150688 -1.0536243 -330.36017 0 556200 -330.36017 -330.36017 -0.061535468 -0.076340513 -0.073437145 -0.034828745 -330.36017 0 556300 -330.36017 -330.36017 1.9537935e-05 0.0053884148 0.0013840566 -0.0067138576 -330.36017 0 556322 -330.36017 -330.36017 -0.00014813675 -0.0046918854 0.0019776569 0.0022698182 -330.36017 0 Loop time of 0.296697 on 1 procs for 386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35986127 -330.360172119 -330.360172119 Force two-norm initial, final = 0.186081 7.8255e-06 Force max component initial, final = 0.130849 5.81073e-06 Final line search alpha, max atom move = 1 5.81073e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24531 | 0.24531 | 0.24531 | 0.0 | 82.68 Neigh | 0.014209 | 0.014209 | 0.014209 | 0.0 | 4.79 Comm | 0.0091674 | 0.0091674 | 0.0091674 | 0.0 | 3.09 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.13 Other | | 0.02757 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 556322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556322 -330.32505 -330.32505 265.64263 146.70242 7.851506 642.37398 -330.32505 0 556400 -330.32823 -330.32823 -10.627192 -13.138325 -6.4089404 -12.334309 -330.32823 0 556500 -330.32829 -330.32829 -0.14896471 -0.054359159 -0.089217971 -0.30331701 -330.32829 0 556600 -330.32829 -330.32829 -0.18128794 -0.2241935 -0.016061696 -0.30360863 -330.32829 0 556700 -330.32829 -330.32829 -0.061499364 -0.083731747 0.020146703 -0.12091305 -330.32829 0 556796 -330.32829 -330.32829 0.03386896 0.027816242 0.035037695 0.038752943 -330.32829 0 Loop time of 0.341071 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.325053996 -330.328288613 -330.328288613 Force two-norm initial, final = 0.847929 7.34328e-05 Force max component initial, final = 0.795634 4.79929e-05 Final line search alpha, max atom move = 1 4.79929e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27863 | 0.27863 | 0.27863 | 0.0 | 81.69 Neigh | 0.021422 | 0.021422 | 0.021422 | 0.0 | 6.28 Comm | 0.010848 | 0.010848 | 0.010848 | 0.0 | 3.18 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.12 Other | | 0.02969 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 556796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556796 -330.2684 -330.2684 365.31224 103.96011 36.529762 955.44684 -330.2684 0 556800 -330.27015 -330.27015 -261.73079 -686.96113 -712.11608 613.88482 -330.27015 0 556900 -330.27488 -330.27488 -1.6544653 -2.6042678 -4.1550066 1.7958786 -330.27488 0 557000 -330.27489 -330.27489 0.39842361 -0.091689274 0.68550784 0.60145227 -330.27489 0 557100 -330.27489 -330.27489 0.017474394 0.082699511 0.033821215 -0.064097544 -330.27489 0 557200 -330.27489 -330.27489 -0.92614407 -0.66483793 -0.99023165 -1.1233626 -330.27489 0 557300 -330.27489 -330.27489 0.0058689502 -0.004675782 0.010588766 0.011693866 -330.27489 0 557400 -330.27489 -330.27489 -9.3167626e-05 -9.3758297e-05 -0.00010150063 -8.4243955e-05 -330.27489 0 557472 -330.27489 -330.27489 2.7859743e-06 1.2246486e-05 -3.1125187e-06 -7.7604447e-07 -330.27489 0 Loop time of 0.535717 on 1 procs for 676 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 = -330.268402373 -330.274889278 -330.274889278 Force two-norm initial, final = 1.23858 1.68857e-08 Force max component initial, final = 1.18364 1.51779e-08 Final line search alpha, max atom move = 1 1.51779e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43332 | 0.43332 | 0.43332 | 0.0 | 80.89 Neigh | 0.035641 | 0.035641 | 0.035641 | 0.0 | 6.65 Comm | 0.017223 | 0.017223 | 0.017223 | 0.0 | 3.21 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.12 Other | | 0.04876 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 96 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 : 557472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557472 -330.19873 -330.19873 394.14452 32.66544 48.81603 1100.9521 -330.19873 0 557500 -330.2066 -330.2066 10.556609 0.59542289 14.543432 16.530973 -330.2066 0 557600 -330.20692 -330.20692 -41.520927 -41.896308 -19.995658 -62.670814 -330.20692 0 557700 -330.20696 -330.20696 0.22525187 -2.1966954 3.6843032 -0.81185211 -330.20696 0 557800 -330.20696 -330.20696 -0.018106524 0.088055046 -0.049083438 -0.093291181 -330.20696 0 557900 -330.20696 -330.20696 0.0036025366 -0.010404218 0.0033039547 0.017907873 -330.20696 0 557942 -330.20696 -330.20696 0.0021579401 0.00066112181 0.0078514456 -0.0020387469 -330.20696 0 Loop time of 0.403224 on 1 procs for 470 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 = -330.198734163 -330.206960835 -330.206960835 Force two-norm initial, final = 1.42031 1.13965e-05 Force max component initial, final = 1.36426 9.73184e-06 Final line search alpha, max atom move = 1 9.73184e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30688 | 0.30688 | 0.30688 | 0.0 | 76.11 Neigh | 0.047731 | 0.047731 | 0.047731 | 0.0 | 11.84 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 3.40 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.10 Other | | 0.03441 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 126 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 : 557942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557942 -330.12291 -330.12291 391.92617 -27.719074 53.411556 1150.086 -330.12291 0 558000 -330.13137 -330.13137 -16.884867 7.5817317 -19.047262 -39.189071 -330.13137 0 558100 -330.13158 -330.13158 3.5841328 3.4357021 6.1657669 1.1509292 -330.13158 0 558200 -330.13158 -330.13158 -0.63697693 -0.52758218 1.0903606 -2.4737092 -330.13158 0 558300 -330.13158 -330.13158 0.0092770876 -0.84253273 1.1421382 -0.27177418 -330.13158 0 558400 -330.13158 -330.13158 -0.202014 -0.58134513 0.3862663 -0.41096317 -330.13158 0 558500 -330.13158 -330.13158 -0.081639059 -0.26073462 0.17239408 -0.15657664 -330.13158 0 558600 -330.13158 -330.13158 -0.038792669 -0.13593121 0.03123045 -0.011677252 -330.13158 0 558700 -330.13158 -330.13158 2.2716053e-05 0.0013708573 -0.0011816184 -0.00012109076 -330.13158 0 558800 -330.13158 -330.13158 3.1965886e-07 -1.844189e-06 -1.8603902e-07 2.9892046e-06 -330.13158 0 558850 -330.13158 -330.13158 -2.6279223e-09 -1.4540777e-09 -3.669949e-09 -2.7597401e-09 -330.13158 0 Loop time of 0.713183 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122912251 -330.13158205 -330.13158205 Force two-norm initial, final = 1.48304 3.73797e-11 Force max component initial, final = 1.42553 1.02763e-11 Final line search alpha, max atom move = 1 1.02763e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58121 | 0.58121 | 0.58121 | 0.0 | 81.50 Neigh | 0.043375 | 0.043375 | 0.043375 | 0.0 | 6.08 Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 3.17 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.12 Other | | 0.065 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 558850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558850 -330.04669 -330.04669 377.87547 -60.834834 56.352116 1138.1091 -330.04669 0 558900 -330.05471 -330.05471 0.89418393 -4.4739783 3.7631189 3.3934112 -330.05471 0 559000 -330.05491 -330.05491 0.58185754 -0.0019017771 -0.54684662 2.294321 -330.05491 0 559100 -330.05491 -330.05491 0.57008706 0.13421546 -0.15696242 1.7330081 -330.05491 0 559200 -330.05491 -330.05491 -0.1874818 -0.12209073 -0.27073918 -0.16961549 -330.05491 0 559300 -330.05491 -330.05491 -0.012112642 -0.0206594 -0.0094624717 -0.0062160539 -330.05491 0 559400 -330.05491 -330.05491 -0.00041013262 -0.00029564975 -9.1500613e-05 -0.0008432475 -330.05491 0 559500 -330.05491 -330.05491 -2.9766193e-06 6.9693074e-06 -9.4946122e-07 -1.4949704e-05 -330.05491 0 559600 -330.05491 -330.05491 -4.8535959e-08 -2.6283621e-07 -3.1702517e-07 4.342535e-07 -330.05491 0 559675 -330.05491 -330.05491 1.7096213e-08 -5.9195128e-08 1.4573236e-08 9.5910532e-08 -330.05491 0 Loop time of 0.631403 on 1 procs for 825 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.046687179 -330.054909757 -330.054909757 Force two-norm initial, final = 1.46823 1.42856e-10 Force max component initial, final = 1.41108 1.18889e-10 Final line search alpha, max atom move = 1 1.18889e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52448 | 0.52448 | 0.52448 | 0.0 | 83.07 Neigh | 0.028372 | 0.028372 | 0.028372 | 0.0 | 4.49 Comm | 0.019613 | 0.019613 | 0.019613 | 0.0 | 3.11 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.11 Other | | 0.05805 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559675 -330.02138 -330.02138 151.4714 49.897126 -33.627948 438.14501 -330.02138 0 559700 -330.02255 -330.02255 -23.626516 -32.857291 -7.6829 -30.339357 -330.02255 0 559800 -330.02261 -330.02261 -0.26269932 -1.433347 -1.2251698 1.8704188 -330.02261 0 559900 -330.02262 -330.02262 -0.11465232 -0.054858264 -0.11041355 -0.17868515 -330.02262 0 560000 -330.02262 -330.02262 -0.015499895 -0.071642477 0.0241851 0.00095769278 -330.02262 0 560100 -330.02262 -330.02262 0.0027182701 0.0093806617 -0.0063672877 0.0051414364 -330.02262 0 560200 -330.02262 -330.02262 4.8111263e-06 -7.8129464e-06 2.106452e-05 1.181805e-06 -330.02262 0 560300 -330.02262 -330.02262 1.4257485e-06 1.2748447e-06 1.766396e-06 1.2360048e-06 -330.02262 0 560327 -330.02262 -330.02262 -5.1361001e-07 9.8724953e-07 -1.5428639e-06 -9.8521569e-07 -330.02262 0 Loop time of 0.507404 on 1 procs for 652 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.021381073 -330.022615744 -330.022615744 Force two-norm initial, final = 0.567964 2.58684e-09 Force max component initial, final = 0.543385 1.91381e-09 Final line search alpha, max atom move = 1 1.91381e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4241 | 0.4241 | 0.4241 | 0.0 | 83.58 Neigh | 0.018543 | 0.018543 | 0.018543 | 0.0 | 3.65 Comm | 0.015536 | 0.015536 | 0.015536 | 0.0 | 3.06 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.12 Other | | 0.04853 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 560327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560327 -329.94064 -329.94064 372.7098 -53.269362 55.211919 1116.1868 -329.94064 0 560400 -329.94811 -329.94811 10.171215 3.3467457 48.863393 -21.696494 -329.94811 0 560500 -329.94821 -329.94821 0.028545129 -0.023434583 0.067115407 0.041954563 -329.94821 0 560600 -329.94821 -329.94821 0.83383396 1.294681 0.86285391 0.34396698 -329.94821 0 560700 -329.94821 -329.94821 -0.019543108 -0.057318661 -0.050821015 0.049510352 -329.94821 0 560800 -329.94821 -329.94821 0.054828138 0.056856954 0.011917276 0.095710183 -329.94821 0 560900 -329.94821 -329.94821 1.4323719e-05 0.00034329942 -9.3749223e-05 -0.00020657904 -329.94821 0 561000 -329.94821 -329.94821 -0.00025726809 -0.00041675973 -0.00026921688 -8.5827673e-05 -329.94821 0 561100 -329.94821 -329.94821 8.2310509e-09 -1.3238786e-07 1.695596e-07 -1.2478587e-08 -329.94821 0 561134 -329.94821 -329.94821 -2.8128003e-09 2.6590719e-09 5.2257586e-09 -1.6323231e-08 -329.94821 0 Loop time of 0.626625 on 1 procs for 807 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.94064022 -329.94820887 -329.94820887 Force two-norm initial, final = 1.4376 7.94673e-11 Force max component initial, final = 1.38446 2.52604e-11 Final line search alpha, max atom move = 1 2.52604e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52301 | 0.52301 | 0.52301 | 0.0 | 83.46 Neigh | 0.025172 | 0.025172 | 0.025172 | 0.0 | 4.02 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 3.07 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.12 Other | | 0.05828 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 561134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561134 -329.87614 -329.87614 336.88875 -50.596305 53.7205 1007.542 -329.87614 0 561200 -329.88205 -329.88205 1.3240107 2.6842843 -2.9369126 4.2246603 -329.88205 0 561300 -329.88216 -329.88216 3.2952297 4.5366347 0.51730385 4.8317506 -329.88216 0 561400 -329.88216 -329.88216 1.6511217 1.8805455 1.0246552 2.0481643 -329.88216 0 561500 -329.88217 -329.88217 -0.15545055 0.098796573 -0.56891482 0.0037666113 -329.88217 0 561600 -329.88217 -329.88217 0.0028332556 0.011812553 -0.00010840242 -0.0032043842 -329.88217 0 561700 -329.88217 -329.88217 0.010298276 0.025315979 -0.061551629 0.067130478 -329.88217 0 561800 -329.88217 -329.88217 0.0044615195 0.0017980423 0.0099687459 0.0016177704 -329.88217 0 561900 -329.88217 -329.88217 0.00017380548 0.00018679923 0.00013803615 0.00019658107 -329.88217 0 562000 -329.88217 -329.88217 1.0229946e-08 -1.2168057e-07 -2.2548045e-07 3.7785086e-07 -329.88217 0 562088 -329.88217 -329.88217 -2.7315083e-09 6.2731077e-09 -8.5299667e-09 -5.9376659e-09 -329.88217 0 Loop time of 0.747357 on 1 procs for 954 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.87613759 -329.882165691 -329.882165691 Force two-norm initial, final = 1.29703 1.73481e-11 Force max component initial, final = 1.25007 1.05859e-11 Final line search alpha, max atom move = 1 1.05859e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62175 | 0.62175 | 0.62175 | 0.0 | 83.19 Neigh | 0.032383 | 0.032383 | 0.032383 | 0.0 | 4.33 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 3.07 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.13 Other | | 0.06914 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 562088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562088 -329.82154 -329.82154 286.383 -54.640685 46.236051 867.55363 -329.82154 0 562100 -329.8254 -329.8254 -14.361238 -10.063615 7.1122964 -40.132396 -329.8254 0 562200 -329.82593 -329.82593 -38.648029 -15.222791 -53.480145 -47.24115 -329.82593 0 562300 -329.82594 -329.82594 -1.3630459 -0.51928481 -4.2313807 0.66152768 -329.82594 0 562400 -329.82594 -329.82594 -0.04144064 -0.073235108 0.050034989 -0.1011218 -329.82594 0 562500 -329.82594 -329.82594 -0.0010021042 -0.0043122154 0.0007224272 0.00058347547 -329.82594 0 562600 -329.82594 -329.82594 -0.0040757881 -0.0058084594 -0.0066390563 0.00022015147 -329.82594 0 562700 -329.82594 -329.82594 0.00029113858 0.00023895742 0.00023606317 0.00039839514 -329.82594 0 562716 -329.82594 -329.82594 4.7107596e-07 -0.00060117552 -0.00014662166 0.0007492104 -329.82594 0 Loop time of 0.489085 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.821544003 -329.825937766 -329.825937766 Force two-norm initial, final = 1.11686 1.26198e-06 Force max component initial, final = 1.07668 9.29708e-07 Final line search alpha, max atom move = 1 9.29708e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40201 | 0.40201 | 0.40201 | 0.0 | 82.20 Neigh | 0.026506 | 0.026506 | 0.026506 | 0.0 | 5.42 Comm | 0.015268 | 0.015268 | 0.015268 | 0.0 | 3.12 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.12 Other | | 0.04461 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562716 -329.77685 -329.77685 229.1362 -57.946024 35.97094 709.38367 -329.77685 0 562800 -329.77974 -329.77974 -1.9178958 1.5257751 1.0092408 -8.2887034 -329.77974 0 562900 -329.77976 -329.77976 0.64336303 -0.61105658 -0.34033012 2.8814758 -329.77976 0 563000 -329.77976 -329.77976 -0.015233376 0.064299899 -0.19774123 0.087741206 -329.77976 0 563100 -329.77976 -329.77976 0.40376089 0.22754727 0.51245786 0.47127754 -329.77976 0 563116 -329.77976 -329.77976 -0.029266812 -0.0048669997 -0.06435865 -0.018574787 -329.77976 0 Loop time of 0.341274 on 1 procs for 400 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.77684739 -329.779755763 -329.779755763 Force two-norm initial, final = 0.913885 0.000112034 Force max component initial, final = 0.880597 7.99065e-05 Final line search alpha, max atom move = 1 7.99065e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27062 | 0.27062 | 0.27062 | 0.0 | 79.30 Neigh | 0.02812 | 0.02812 | 0.02812 | 0.0 | 8.24 Comm | 0.011117 | 0.011117 | 0.011117 | 0.0 | 3.26 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.11 Other | | 0.03097 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 563116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563116 -329.74187 -329.74187 176.08972 -44.266483 26.468119 546.06752 -329.74187 0 563200 -329.74358 -329.74358 -2.3663212 -7.5531521 0.80256406 -0.34837544 -329.74358 0 563300 -329.74359 -329.74359 -4.1418472 -4.9741867 -2.9181974 -4.5331576 -329.74359 0 563400 -329.74359 -329.74359 0.30292752 0.21723973 0.65919171 0.03235113 -329.74359 0 563500 -329.74359 -329.74359 -0.0056851895 -0.0046275294 -0.015054215 0.0026261759 -329.74359 0 563600 -329.74359 -329.74359 2.5077076e-05 -0.0029618578 0.002667472 0.00036961704 -329.74359 0 563700 -329.74359 -329.74359 -4.2635869e-05 5.1308825e-05 -0.00011293012 -6.6286313e-05 -329.74359 0 563800 -329.74359 -329.74359 6.956485e-07 5.600117e-07 7.8499088e-07 7.4194293e-07 -329.74359 0 563880 -329.74359 -329.74359 4.8733477e-08 -1.9379384e-08 -4.3135665e-08 2.0871548e-07 -329.74359 0 Loop time of 0.60423 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 = -329.741871516 -329.743592311 -329.743592311 Force two-norm initial, final = 0.703267 2.72309e-10 Force max component initial, final = 0.677996 2.59123e-10 Final line search alpha, max atom move = 1 2.59123e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50505 | 0.50505 | 0.50505 | 0.0 | 83.59 Neigh | 0.023805 | 0.023805 | 0.023805 | 0.0 | 3.94 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 3.05 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.12 Other | | 0.05612 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563880 -329.71693 -329.71693 129.40242 -13.233853 18.421794 383.01932 -329.71693 0 563900 -329.71771 -329.71771 -30.474096 -45.140603 -19.010339 -27.271344 -329.71771 0 564000 -329.71779 -329.71779 1.6894334 1.7925876 1.1398201 2.1358926 -329.71779 0 564100 -329.71779 -329.71779 0.50188496 -0.15020694 0.87988067 0.77598114 -329.71779 0 564200 -329.71779 -329.71779 0.45832046 0.83519988 -0.025788107 0.56554961 -329.71779 0 564300 -329.71779 -329.71779 0.037692354 -0.2454996 0.47576774 -0.11719108 -329.71779 0 564400 -329.71779 -329.71779 -0.00013723102 0.0017252479 -0.007428916 0.005291975 -329.71779 0 564500 -329.71779 -329.71779 0.0021256575 -0.0038583319 -0.0020591794 0.012294484 -329.71779 0 564600 -329.71779 -329.71779 6.4937464e-06 -5.5211794e-05 -4.9440307e-05 0.00012413334 -329.71779 0 564700 -329.71779 -329.71779 -1.0865844e-06 -1.2297681e-06 -1.0029396e-06 -1.0270456e-06 -329.71779 0 564800 -329.71779 -329.71779 7.6111803e-10 2.0699566e-09 9.4995791e-10 -7.3656043e-10 -329.71779 0 564805 -329.71779 -329.71779 1.2969141e-08 1.3386934e-08 1.6251396e-08 9.2690932e-09 -329.71779 0 Loop time of 0.893403 on 1 procs for 925 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.716933916 -329.717789487 -329.717789487 Force two-norm initial, final = 0.492104 2.92636e-11 Force max component initial, final = 0.475628 2.01832e-11 Final line search alpha, max atom move = 1 2.01832e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76355 | 0.76355 | 0.76355 | 0.0 | 85.47 Neigh | 0.021947 | 0.021947 | 0.021947 | 0.0 | 2.46 Comm | 0.023225 | 0.023225 | 0.023225 | 0.0 | 2.60 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.05 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.11 Other | | 0.08322 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 564805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564805 -329.70276 -329.70276 79.555089 11.272624 10.581542 216.8111 -329.70276 0 564900 -329.70305 -329.70305 1.6700835 0.96723425 2.1393584 1.9036579 -329.70305 0 565000 -329.70305 -329.70305 0.23435072 0.24635018 0.19896931 0.25773267 -329.70305 0 565100 -329.70305 -329.70305 0.086236012 0.05535628 0.099620472 0.10373129 -329.70305 0 565156 -329.70305 -329.70305 0.046176333 0.035190008 0.024834219 0.078504773 -329.70305 0 Loop time of 0.334291 on 1 procs for 351 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.702763287 -329.703049232 -329.703049232 Force two-norm initial, final = 0.279054 0.00016868 Force max component initial, final = 0.269264 9.74965e-05 Final line search alpha, max atom move = 1 9.74965e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26683 | 0.26683 | 0.26683 | 0.0 | 79.82 Neigh | 0.024148 | 0.024148 | 0.024148 | 0.0 | 7.22 Comm | 0.010955 | 0.010955 | 0.010955 | 0.0 | 3.28 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.14 Other | | 0.03184 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565156 -329.6999 -329.6999 17.407503 5.8469155 2.2096351 44.16596 -329.6999 0 565200 -329.69992 -329.69992 -0.94288181 -2.7805197 -1.165594 1.1174684 -329.69992 0 565300 -329.69992 -329.69992 0.22029494 0.045276356 0.30959499 0.30601348 -329.69992 0 565400 -329.69992 -329.69992 0.40335653 0.59565381 0.57206277 0.042353003 -329.69992 0 565500 -329.69992 -329.69992 0.39855121 0.7294749 0.28709729 0.17908143 -329.69992 0 565600 -329.69992 -329.69992 0.0075439137 0.015844814 0.0016539895 0.0051329378 -329.69992 0 565700 -329.69992 -329.69992 -0.0045671098 -0.0055128179 -0.0024704576 -0.0057180539 -329.69992 0 565800 -329.69992 -329.69992 1.2296446e-05 1.0019835e-05 2.1202068e-06 2.4749296e-05 -329.69992 0 565900 -329.69992 -329.69992 -4.8982814e-07 -5.6892722e-07 -4.3126443e-07 -4.6929276e-07 -329.69992 0 565952 -329.69992 -329.69992 1.073897e-09 7.7917847e-10 2.296758e-09 1.4575448e-10 -329.69992 0 Loop time of 0.715234 on 1 procs for 796 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.699898802 -329.699924057 -329.699924057 Force two-norm initial, final = 0.0591916 5.13778e-12 Force max component initial, final = 0.0548548 2.85267e-12 Final line search alpha, max atom move = 1 2.85267e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61375 | 0.61375 | 0.61375 | 0.0 | 85.81 Neigh | 0.0057364 | 0.0057364 | 0.0057364 | 0.0 | 0.80 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 2.98 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.14 Other | | 0.0733 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565952 -329.70839 -329.70839 -47.644086 -10.514176 -6.0555808 -126.3625 -329.70839 0 566000 -329.7085 -329.7085 2.3036445 3.7506239 0.479025 2.6812845 -329.7085 0 566100 -329.7085 -329.7085 -0.98448484 -1.4332306 -2.0014361 0.48121221 -329.7085 0 566200 -329.7085 -329.7085 -0.82081977 -0.68783106 0.16612793 -1.9407562 -329.7085 0 566300 -329.7085 -329.7085 -0.28450282 -0.41608471 -0.52278221 0.085358455 -329.7085 0 566400 -329.7085 -329.7085 -0.0046169931 0.00360194 -0.047979937 0.030527018 -329.7085 0 566500 -329.7085 -329.7085 -0.088036789 -0.04707244 -0.18491397 -0.032123956 -329.7085 0 566600 -329.7085 -329.7085 -0.012914075 -0.0085190962 -0.040745437 0.010522307 -329.7085 0 566700 -329.7085 -329.7085 5.3716181e-05 -0.00028126941 -0.00026280112 0.00070521908 -329.7085 0 566800 -329.7085 -329.7085 -7.046321e-08 -6.9229548e-08 -6.6086049e-08 -7.6074032e-08 -329.7085 0 566900 -329.7085 -329.7085 -2.2282809e-09 -2.9969815e-09 -1.9368906e-09 -1.7509707e-09 -329.7085 0 566904 -329.7085 -329.7085 -9.0910532e-10 2.1160418e-09 -5.004033e-09 1.6067519e-10 -329.7085 0 Loop time of 0.865725 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.708390005 -329.708501175 -329.708501175 Force two-norm initial, final = 0.163602 8.50803e-12 Force max component initial, final = 0.156947 6.21487e-12 Final line search alpha, max atom move = 1 6.21487e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74389 | 0.74389 | 0.74389 | 0.0 | 85.93 Neigh | 0.0067194 | 0.0067194 | 0.0067194 | 0.0 | 0.78 Comm | 0.025464 | 0.025464 | 0.025464 | 0.0 | 2.94 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.13 Other | | 0.08836 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 566904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566904 -329.72787 -329.72787 -99.348699 -2.1962778 -13.125309 -282.72451 -329.72787 0 567000 -329.72838 -329.72838 -0.11147353 0.036502995 -0.11153687 -0.25938671 -329.72838 0 567100 -329.72838 -329.72838 -0.75463701 -1.1954411 -0.95704593 -0.11142396 -329.72838 0 567200 -329.72838 -329.72838 -0.066225691 -0.11547005 -0.21261752 0.12941049 -329.72838 0 567300 -329.72838 -329.72838 0.00086796939 0.00031021419 0.00035167441 0.0019420196 -329.72838 0 567400 -329.72838 -329.72838 0.00011016103 3.5103812e-05 -0.000296611 0.00059199029 -329.72838 0 567500 -329.72838 -329.72838 9.2943012e-08 -1.2776532e-06 3.7421496e-07 1.1822673e-06 -329.72838 0 567540 -329.72838 -329.72838 -5.952069e-08 3.4258097e-07 -5.609537e-07 3.9810664e-08 -329.72838 0 Loop time of 0.599189 on 1 procs for 636 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 = -329.727872488 -329.728380737 -329.728380737 Force two-norm initial, final = 0.36352 8.54931e-10 Force max component initial, final = 0.351139 6.96625e-10 Final line search alpha, max atom move = 1 6.96625e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50165 | 0.50165 | 0.50165 | 0.0 | 83.72 Neigh | 0.018813 | 0.018813 | 0.018813 | 0.0 | 3.14 Comm | 0.01798 | 0.01798 | 0.01798 | 0.0 | 3.00 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.12 Other | | 0.05989 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 567540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567540 -329.75767 -329.75767 -139.55709 26.789148 -19.15033 -426.31009 -329.75767 0 567600 -329.75881 -329.75881 -1.710146 -6.7270513 -2.6357282 4.2323415 -329.75881 0 567700 -329.75883 -329.75883 1.3946493 0.55390193 1.0294107 2.6006354 -329.75883 0 567800 -329.75883 -329.75883 1.7716491 3.6456407 2.2729407 -0.60363414 -329.75883 0 567900 -329.75883 -329.75883 0.088337632 -0.21818418 0.5300455 -0.046848433 -329.75883 0 568000 -329.75883 -329.75883 0.070708599 0.16641899 -0.0044600357 0.050166844 -329.75883 0 568100 -329.75883 -329.75883 3.7377611e-05 -0.00013303092 0.00018766164 5.7502116e-05 -329.75883 0 568200 -329.75883 -329.75883 -4.1838345e-06 -7.6850637e-06 -2.2296356e-06 -2.6368043e-06 -329.75883 0 568300 -329.75883 -329.75883 -1.2355853e-09 -1.3179744e-09 1.5012869e-08 -1.7401651e-08 -329.75883 0 568328 -329.75883 -329.75883 -1.2706538e-09 -1.9741368e-09 7.382749e-10 -2.5760996e-09 -329.75883 0 Loop time of 0.725481 on 1 procs for 788 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 = -329.757665131 -329.758828231 -329.758828231 Force two-norm initial, final = 0.548797 9.90892e-12 Force max component initial, final = 0.529422 3.19934e-12 Final line search alpha, max atom move = 1 3.19934e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61174 | 0.61174 | 0.61174 | 0.0 | 84.32 Neigh | 0.019677 | 0.019677 | 0.019677 | 0.0 | 2.71 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 3.02 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.13 Other | | 0.07112 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 568328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568328 -329.79724 -329.79724 -181.71601 47.022833 -25.609267 -566.56158 -329.79724 0 568400 -329.79931 -329.79931 5.5264042 -7.3271294 19.030904 4.8754379 -329.79931 0 568500 -329.79933 -329.79933 0.22461748 -0.21395244 0.83228596 0.055518915 -329.79933 0 568600 -329.79933 -329.79933 0.19244423 -0.13565983 0.39215908 0.32083344 -329.79933 0 568700 -329.79933 -329.79933 0.25296938 0.28777812 0.1634683 0.30766172 -329.79933 0 568800 -329.79933 -329.79933 0.027433702 0.041427944 -0.032793245 0.073666409 -329.79933 0 568900 -329.79933 -329.79933 0.088731257 0.13094694 0.060685452 0.074561385 -329.79933 0 569000 -329.79933 -329.79933 0.00332589 0.030219806 -0.0066554033 -0.013586733 -329.79933 0 569100 -329.79933 -329.79933 9.3279346e-06 7.507345e-06 4.7122723e-06 1.5764186e-05 -329.79933 0 569200 -329.79933 -329.79933 -2.9031412e-08 -3.1353745e-08 -2.8757285e-08 -2.6983205e-08 -329.79933 0 569277 -329.79933 -329.79933 1.205359e-08 1.3640845e-08 4.8219807e-08 -2.5699881e-08 -329.79933 0 Loop time of 0.878048 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797238482 -329.799330408 -329.799330408 Force two-norm initial, final = 0.730069 7.47018e-11 Force max component initial, final = 0.703506 5.98655e-11 Final line search alpha, max atom move = 1 5.98655e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73443 | 0.73443 | 0.73443 | 0.0 | 83.64 Neigh | 0.029536 | 0.029536 | 0.029536 | 0.0 | 3.36 Comm | 0.026621 | 0.026621 | 0.026621 | 0.0 | 3.03 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.13 Other | | 0.08612 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 569277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569277 -329.84666 -329.84666 -231.64518 45.729493 -33.604626 -707.06041 -329.84666 0 569300 -329.84976 -329.84976 59.097386 -25.562915 83.003735 119.85134 -329.84976 0 569400 -329.84998 -329.84998 -4.4077809 -9.7981126 -1.9163185 -1.5089116 -329.84998 0 569500 -329.84999 -329.84999 0.72990696 0.74356185 0.8144398 0.63171924 -329.84999 0 569600 -329.84999 -329.84999 -0.065731477 -0.15549425 -0.21621619 0.17451601 -329.84999 0 569700 -329.84999 -329.84999 0.017894044 0.042212662 -0.026946221 0.03841569 -329.84999 0 569800 -329.84999 -329.84999 -0.00088445134 -0.00025667474 -0.0056715375 0.0032748582 -329.84999 0 569900 -329.84999 -329.84999 1.5217929e-05 -6.9826465e-05 0.00012409988 -8.619632e-06 -329.84999 0 570000 -329.84999 -329.84999 -1.800524e-06 1.3601424e-06 1.9152828e-06 -8.6769974e-06 -329.84999 0 570100 -329.84999 -329.84999 7.1758061e-09 -3.5696911e-08 6.2804387e-09 5.0943891e-08 -329.84999 0 570167 -329.84999 -329.84999 -2.1794678e-09 1.8565401e-11 -2.9316171e-09 -3.6253515e-09 -329.84999 0 Loop time of 0.869858 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 = -329.846659691 -329.849988931 -329.849988931 Force two-norm initial, final = 0.909694 7.81313e-12 Force max component initial, final = 0.877819 4.50135e-12 Final line search alpha, max atom move = 1 4.50135e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71405 | 0.71405 | 0.71405 | 0.0 | 82.09 Neigh | 0.042299 | 0.042299 | 0.042299 | 0.0 | 4.86 Comm | 0.027093 | 0.027093 | 0.027093 | 0.0 | 3.11 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.12 Other | | 0.08515 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 570167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570167 -329.90641 -329.90641 -282.73228 34.001211 -42.033717 -840.16434 -329.90641 0 570200 -329.91103 -329.91103 -48.917966 1.703464 -37.512553 -110.94481 -329.91103 0 570300 -329.91123 -329.91123 -0.90314329 8.3581357 -5.2227221 -5.8448435 -329.91123 0 570400 -329.91123 -329.91123 -0.25959872 -0.048314055 -0.093751792 -0.63673032 -329.91123 0 570500 -329.91123 -329.91123 -0.47420804 -0.30602269 -0.34377245 -0.77282898 -329.91123 0 570600 -329.91123 -329.91123 0.83040349 0.61438447 0.79418598 1.08264 -329.91123 0 570700 -329.91123 -329.91123 -0.042614656 0.025419564 -0.17279864 0.019535109 -329.91123 0 570800 -329.91123 -329.91123 -0.0055756481 -0.023032073 0.010136479 -0.00383135 -329.91123 0 570900 -329.91123 -329.91123 -0.016066265 -0.015170544 -0.01699229 -0.016035961 -329.91123 0 571000 -329.91123 -329.91123 -0.00018546089 -0.00010436159 -7.6005626e-05 -0.00037601544 -329.91123 0 571100 -329.91123 -329.91123 -4.038743e-06 -4.9398849e-06 -5.5184857e-06 -1.6578584e-06 -329.91123 0 571113 -329.91123 -329.91123 6.7008284e-07 3.8332325e-06 -2.350808e-06 5.2782397e-07 -329.91123 0 Loop time of 0.910189 on 1 procs for 946 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 = -329.906410677 -329.911229214 -329.911229214 Force two-norm initial, final = 1.0795 5.67415e-09 Force max component initial, final = 1.04284 4.75609e-09 Final line search alpha, max atom move = 1 4.75609e-09 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75307 | 0.75307 | 0.75307 | 0.0 | 82.74 Neigh | 0.041053 | 0.041053 | 0.041053 | 0.0 | 4.51 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 3.10 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.12 Other | | 0.08658 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 571113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571113 -329.97646 -329.97646 -321.34481 30.480658 -47.085881 -947.42922 -329.97646 0 571200 -329.98274 -329.98274 26.16738 38.472487 7.1065159 32.923137 -329.98274 0 571300 -329.98279 -329.98279 -1.7752744 -0.95522263 -1.1564825 -3.2141182 -329.98279 0 571400 -329.98279 -329.98279 0.69689326 0.33989837 1.6511543 0.099627152 -329.98279 0 571500 -329.98279 -329.98279 0.18927818 0.25028797 0.093690823 0.22385574 -329.98279 0 571600 -329.98279 -329.98279 0.031509745 0.10512374 -0.012251353 0.0016568476 -329.98279 0 571700 -329.98279 -329.98279 0.075547378 0.039250304 0.039369121 0.14802271 -329.98279 0 571800 -329.98279 -329.98279 0.01536095 0.032878267 0.058490626 -0.045286043 -329.98279 0 571900 -329.98279 -329.98279 0.00056190631 0.000203867 0.00014311305 0.0013387389 -329.98279 0 571928 -329.98279 -329.98279 -0.00032409198 -0.00014936542 -9.2283241e-05 -0.00073062727 -329.98279 0 Loop time of 0.745698 on 1 procs for 815 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 = -329.976463029 -329.982786988 -329.982786988 Force two-norm initial, final = 1.21722 9.38825e-07 Force max component initial, final = 1.17567 9.06784e-07 Final line search alpha, max atom move = 1 9.06784e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58834 | 0.58834 | 0.58834 | 0.0 | 78.90 Neigh | 0.071575 | 0.071575 | 0.071575 | 0.0 | 9.60 Comm | 0.023225 | 0.023225 | 0.023225 | 0.0 | 3.11 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.10 Other | | 0.06168 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 120 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 : 571928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571928 -330.05503 -330.05503 -340.23404 36.564033 -47.1125 -1010.1536 -330.05503 0 572000 -330.06251 -330.06251 8.4748396 13.65899 4.4449921 7.3205373 -330.06251 0 572100 -330.06255 -330.06255 -0.66506817 -2.3209133 0.74709942 -0.42139062 -330.06255 0 572200 -330.06255 -330.06255 0.049165067 -0.1502106 -0.25105868 0.54876448 -330.06255 0 572300 -330.06255 -330.06255 -0.0068966042 0.024400807 -0.00076608398 -0.044324536 -330.06255 0 572400 -330.06255 -330.06255 -0.0017847414 0.0010740333 0.0018602236 -0.0082884812 -330.06255 0 572500 -330.06255 -330.06255 -0.0010072099 0.00038752026 0.0030724913 -0.0064816413 -330.06255 0 572600 -330.06255 -330.06255 -0.0016656475 0.00018869241 -0.0016680634 -0.0035175716 -330.06255 0 572700 -330.06255 -330.06255 1.805038e-07 2.6782822e-06 2.9353948e-06 -5.0721656e-06 -330.06255 0 572770 -330.06255 -330.06255 4.3840063e-08 3.552722e-08 3.6388239e-08 5.960473e-08 -330.06255 0 Loop time of 0.684395 on 1 procs for 842 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 = -330.055027608 -330.062548587 -330.062548587 Force two-norm initial, final = 1.29908 1.03083e-10 Force max component initial, final = 1.25313 7.39566e-11 Final line search alpha, max atom move = 1 7.39566e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57236 | 0.57236 | 0.57236 | 0.0 | 83.63 Neigh | 0.028439 | 0.028439 | 0.028439 | 0.0 | 4.16 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 2.98 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.12 Other | | 0.06224 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 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 : 572770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572770 -330.1381 -330.1381 -344.75855 32.766237 -45.060321 -1021.9816 -330.1381 0 572800 -330.14589 -330.14589 -19.573734 -95.773562 19.344094 17.708267 -330.14589 0 572900 -330.14629 -330.14629 -1.1794365 -2.3999871 5.4855473 -6.6238697 -330.14629 0 573000 -330.14629 -330.14629 -0.4249792 -0.26075947 -0.41561371 -0.59856441 -330.14629 0 573100 -330.1463 -330.1463 -0.59533712 -1.5700092 0.93433439 -1.1503365 -330.1463 0 573200 -330.1463 -330.1463 -0.0041808841 -0.0033959452 -0.0066585605 -0.0024881465 -330.1463 0 573297 -330.1463 -330.1463 0.00012375668 9.305744e-05 0.00014516065 0.00013305195 -330.1463 0 Loop time of 0.446979 on 1 procs for 527 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 = -330.138104586 -330.146295196 -330.146295196 Force two-norm initial, final = 1.3162 2.98828e-07 Force max component initial, final = 1.26742 1.79972e-07 Final line search alpha, max atom move = 1 1.79972e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35097 | 0.35097 | 0.35097 | 0.0 | 78.52 Neigh | 0.042184 | 0.042184 | 0.042184 | 0.0 | 9.44 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 3.27 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.11 Other | | 0.03861 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573297 -330.22007 -330.22007 -340.07657 5.3523921 -42.460691 -983.12141 -330.22007 0 573300 -330.2211 -330.2211 430.01997 109.76954 205.71461 974.57575 -330.2211 0 573400 -330.22821 -330.22821 4.3979855 2.0657829 29.651449 -18.523275 -330.22821 0 573500 -330.22825 -330.22825 -0.78797525 -1.4385579 1.8116095 -2.7369774 -330.22825 0 573600 -330.22825 -330.22825 -0.46458916 -0.045728427 -1.0417541 -0.30628501 -330.22825 0 573700 -330.22825 -330.22825 0.0022989816 -0.027144774 0.0023343836 0.031707336 -330.22825 0 573800 -330.22825 -330.22825 0.0060069367 0.0044229241 0.0058150387 0.0077828474 -330.22825 0 573900 -330.22825 -330.22825 0.00012748626 0.00044391031 -0.00048146585 0.00042001431 -330.22825 0 574000 -330.22825 -330.22825 8.7380759e-06 1.3200724e-05 4.1724007e-06 8.8411035e-06 -330.22825 0 574100 -330.22825 -330.22825 -6.9768038e-10 2.0839056e-08 -6.4949526e-08 4.2017429e-08 -330.22825 0 574131 -330.22825 -330.22825 -2.6353303e-08 -2.6081184e-08 -2.2972271e-08 -3.0006453e-08 -330.22825 0 Loop time of 0.659917 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 = -330.220074804 -330.228250102 -330.228250102 Force two-norm initial, final = 1.26791 5.74578e-11 Force max component initial, final = 1.21886 3.72104e-11 Final line search alpha, max atom move = 1 3.72104e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54225 | 0.54225 | 0.54225 | 0.0 | 82.17 Neigh | 0.036919 | 0.036919 | 0.036919 | 0.0 | 5.59 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 3.08 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.05945 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 105 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 : 574131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574131 -330.29431 -330.29431 -320.10375 -40.708579 -35.975019 -883.62764 -330.29431 0 574200 -330.30141 -330.30141 -26.187608 -31.947895 -12.803957 -33.810972 -330.30141 0 574300 -330.30153 -330.30153 -2.1459609 -1.9976842 -2.6822289 -1.7579694 -330.30153 0 574400 -330.30153 -330.30153 0.08555234 -0.050011784 -0.054210915 0.36087972 -330.30153 0 574500 -330.30153 -330.30153 -0.0011780859 -0.0077411517 -0.0073249302 0.011531824 -330.30153 0 574600 -330.30153 -330.30153 0.0071110071 0.022153464 0.0079178442 -0.008738287 -330.30153 0 574700 -330.30153 -330.30153 0.0088788045 -0.015303845 0.021288619 0.02065164 -330.30153 0 574800 -330.30153 -330.30153 0.034972629 0.024093364 0.076896899 0.0039276235 -330.30153 0 574844 -330.30153 -330.30153 0.082083809 0.20793346 0.015599843 0.022718122 -330.30153 0 Loop time of 0.556316 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.294310368 -330.30153136 -330.30153136 Force two-norm initial, final = 1.1425 0.000261769 Force max component initial, final = 1.09519 0.00025759 Final line search alpha, max atom move = 1 0.00025759 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45725 | 0.45725 | 0.45725 | 0.0 | 82.19 Neigh | 0.030582 | 0.030582 | 0.030582 | 0.0 | 5.50 Comm | 0.017314 | 0.017314 | 0.017314 | 0.0 | 3.11 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.11 Other | | 0.05039 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 574844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574844 -330.35346 -330.35346 -266.12676 -84.939105 -18.363132 -695.07804 -330.35346 0 574900 -330.35831 -330.35831 59.450882 52.516708 91.531231 34.304706 -330.35831 0 575000 -330.3585 -330.3585 15.392559 3.4692356 13.830238 28.878204 -330.3585 0 575100 -330.35851 -330.35851 -1.0504084 0.16912529 -3.0421312 -0.27821918 -330.35851 0 575200 -330.35851 -330.35851 0.057139947 0.3759449 -0.13423583 -0.070289229 -330.35851 0 575300 -330.35851 -330.35851 0.083113652 0.13428541 0.023648574 0.091406977 -330.35851 0 575400 -330.35851 -330.35851 0.044706975 0.046104979 0.062288238 0.025727709 -330.35851 0 575500 -330.35851 -330.35851 0.02324024 0.02581975 0.032401685 0.011499285 -330.35851 0 575600 -330.35851 -330.35851 0.0013249566 0.0058536261 0.0032437452 -0.0051225016 -330.35851 0 575700 -330.35851 -330.35851 7.2376688e-06 -1.1960675e-05 -0.00034477435 0.00037844803 -330.35851 0 575800 -330.35851 -330.35851 2.2748338e-06 2.3779259e-05 -9.7704973e-06 -7.1842606e-06 -330.35851 0 575900 -330.35851 -330.35851 -1.4227023e-07 -1.3411877e-07 -1.3686253e-07 -1.558294e-07 -330.35851 0 575938 -330.35851 -330.35851 -2.0589515e-09 -6.8214425e-09 -5.5914175e-09 6.2360054e-09 -330.35851 0 Loop time of 0.86196 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353463223 -330.358507294 -330.358507294 Force two-norm initial, final = 0.905076 6.14831e-11 Force max component initial, final = 0.861258 1.6649e-11 Final line search alpha, max atom move = 1 1.6649e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70195 | 0.70195 | 0.70195 | 0.0 | 81.44 Neigh | 0.0558 | 0.0558 | 0.0558 | 0.0 | 6.47 Comm | 0.026792 | 0.026792 | 0.026792 | 0.0 | 3.11 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.11 Other | | 0.07627 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 148 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 : 575938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575938 -330.39043 -330.39043 -158.40421 -101.23608 16.692865 -390.66943 -330.39043 0 576000 -330.3923 -330.3923 7.3182008 10.456331 -1.9056721 13.403944 -330.3923 0 576100 -330.39235 -330.39235 -0.33613741 1.7706136 -2.4106987 -0.36832704 -330.39235 0 576200 -330.39235 -330.39235 1.0634875 1.1005164 0.99682724 1.093119 -330.39235 0 576300 -330.39235 -330.39235 -0.016137557 -0.044538862 -0.047783151 0.043909342 -330.39235 0 576400 -330.39235 -330.39235 -0.059441138 -0.051669002 -0.058270201 -0.068384212 -330.39235 0 576500 -330.39235 -330.39235 9.8168054e-05 0.00032233609 -5.1009522e-05 2.317759e-05 -330.39235 0 576600 -330.39235 -330.39235 1.1169815e-05 8.1726061e-05 1.7810258e-06 -4.9997643e-05 -330.39235 0 576700 -330.39235 -330.39235 -5.538849e-08 -2.4206916e-07 1.3232393e-07 -5.6420244e-08 -330.39235 0 576800 -330.39235 -330.39235 4.2574643e-09 2.8608705e-08 4.5234007e-09 -2.0359712e-08 -330.39235 0 576841 -330.39235 -330.39235 5.8108488e-09 5.7017474e-09 1.0075219e-08 1.65558e-09 -330.39235 0 Loop time of 0.72616 on 1 procs for 903 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 = -330.390433177 -330.392353741 -330.392353741 Force two-norm initial, final = 0.522803 1.4915e-11 Force max component initial, final = 0.483952 1.24779e-11 Final line search alpha, max atom move = 1 1.24779e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59323 | 0.59323 | 0.59323 | 0.0 | 81.69 Neigh | 0.043411 | 0.043411 | 0.043411 | 0.0 | 5.98 Comm | 0.022522 | 0.022522 | 0.022522 | 0.0 | 3.10 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.11 Other | | 0.06603 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 110 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 : 576841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576841 -330.40032 -330.40032 10.983614 -80.766492 76.317192 37.400143 -330.40032 0 576900 -330.40051 -330.40051 0.30897753 -2.3335463 2.3296364 0.93084258 -330.40051 0 577000 -330.40052 -330.40052 -2.5493453 -4.8216281 0.81439661 -3.6408044 -330.40052 0 577100 -330.40052 -330.40052 0.26527316 0.18384508 0.1083704 0.50360399 -330.40052 0 577200 -330.40052 -330.40052 0.0010931305 0.037574169 -0.038988504 0.0046937266 -330.40052 0 577300 -330.40052 -330.40052 7.8463614e-05 0.0017215191 -0.002436391 0.00095026277 -330.40052 0 577327 -330.40052 -330.40052 -1.6353387e-06 -9.1967016e-06 -1.9336366e-05 2.3627052e-05 -330.40052 0 Loop time of 0.357326 on 1 procs for 486 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.400317253 -330.400521286 -330.400521286 Force two-norm initial, final = 0.154436 6.07505e-08 Force max component initial, final = 0.100035 2.92634e-08 Final line search alpha, max atom move = 1 2.92634e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30181 | 0.30181 | 0.30181 | 0.0 | 84.46 Neigh | 0.012275 | 0.012275 | 0.012275 | 0.0 | 3.44 Comm | 0.010709 | 0.010709 | 0.010709 | 0.0 | 3.00 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.11 Other | | 0.03206 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 577327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577327 -330.38251 -330.38251 168.99984 -76.848078 141.3167 442.5309 -330.38251 0 577400 -330.38412 -330.38412 16.272073 51.398943 -19.760055 17.17733 -330.38412 0 577500 -330.38415 -330.38415 0.1131269 0.27007069 0.15311173 -0.083801705 -330.38415 0 577600 -330.38415 -330.38415 0.2309565 0.18808325 0.26462753 0.24015873 -330.38415 0 577700 -330.38415 -330.38415 -0.0070961509 -0.038031849 0.015012903 0.001730493 -330.38415 0 577800 -330.38415 -330.38415 0.020861247 -0.11825216 -0.015393012 0.19622891 -330.38415 0 577900 -330.38415 -330.38415 0.014570934 -0.15837686 0.051419635 0.15067003 -330.38415 0 578000 -330.38415 -330.38415 0.0029100181 0.022493492 -0.02846251 0.014699071 -330.38415 0 578100 -330.38415 -330.38415 0.00024406182 -0.0030523612 0.0024826268 0.0013019198 -330.38415 0 578200 -330.38415 -330.38415 -2.3338941e-06 -2.3147864e-06 -6.9783336e-07 -3.9890625e-06 -330.38415 0 578300 -330.38415 -330.38415 -1.0003384e-08 4.5855837e-10 -8.412985e-09 -2.2055724e-08 -330.38415 0 578384 -330.38415 -330.38415 -7.4778684e-10 -2.4803839e-09 2.1728616e-11 2.1529479e-10 -330.38415 0 Loop time of 0.783559 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.382513984 -330.384146504 -330.384146504 Force two-norm initial, final = 0.605315 9.97621e-12 Force max component initial, final = 0.548111 3.07324e-12 Final line search alpha, max atom move = 1 3.07324e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66476 | 0.66476 | 0.66476 | 0.0 | 84.84 Neigh | 0.022968 | 0.022968 | 0.022968 | 0.0 | 2.93 Comm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 2.97 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.12 Other | | 0.07142 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 578384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578384 -330.34486 -330.34486 241.81991 -103.37584 172.08569 656.7499 -330.34486 0 578400 -330.34785 -330.34785 -127.13262 -131.61227 -262.15682 12.371223 -330.34785 0 578500 -330.34816 -330.34816 0.7815119 0.73445837 0.74886066 0.86121668 -330.34816 0 578600 -330.34816 -330.34816 -0.70267371 -0.43522069 -1.4329074 -0.23989304 -330.34816 0 578700 -330.34816 -330.34816 -0.2689494 -0.53590595 -0.097480316 -0.17346192 -330.34816 0 578800 -330.34816 -330.34816 -0.024082817 -0.029476319 -0.022182984 -0.020589149 -330.34816 0 578900 -330.34816 -330.34816 -0.00041990542 -0.0012922238 -0.00039651799 0.0004290255 -330.34816 0 579000 -330.34816 -330.34816 -3.999509e-06 -1.4274439e-05 -7.6938647e-06 9.9697772e-06 -330.34816 0 579100 -330.34816 -330.34816 3.210603e-08 -1.2033164e-08 5.5523054e-08 5.2828199e-08 -330.34816 0 579200 -330.34816 -330.34816 2.4472358e-09 4.3832259e-09 1.2506803e-08 -9.5483217e-09 -330.34816 0 579204 -330.34816 -330.34816 4.6745494e-09 5.7982673e-09 5.2071597e-09 3.0182211e-09 -330.34816 0 Loop time of 0.610863 on 1 procs for 820 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 = -330.344861642 -330.34816342 -330.34816342 Force two-norm initial, final = 0.883693 1.27657e-11 Force max component initial, final = 0.813538 7.18572e-12 Final line search alpha, max atom move = 1 7.18572e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51208 | 0.51208 | 0.51208 | 0.0 | 83.83 Neigh | 0.024825 | 0.024825 | 0.024825 | 0.0 | 4.06 Comm | 0.018503 | 0.018503 | 0.018503 | 0.0 | 3.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.11 Other | | 0.05462 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 579204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579204 -330.29556 -330.29556 266.84342 -127.57784 178.72166 749.38645 -330.29556 0 579300 -330.29966 -330.29966 -1.5532905 -3.4498547 -3.712358 2.5023412 -330.29966 0 579400 -330.29968 -330.29968 -0.31510406 0.15741445 -0.5406078 -0.56211884 -330.29968 0 579500 -330.29968 -330.29968 -0.72059141 0.26945488 -1.1431676 -1.2880615 -330.29968 0 579600 -330.29968 -330.29968 0.29695631 0.098176564 -0.24536036 1.0380527 -330.29968 0 579700 -330.29968 -330.29968 -0.036797987 -0.064121452 -0.073613365 0.027340855 -330.29968 0 579800 -330.29968 -330.29968 0.0058289432 -0.011680332 0.0054497331 0.023717428 -330.29968 0 579900 -330.29968 -330.29968 0.00030918086 0.001038354 0.0003702464 -0.00048105779 -330.29968 0 580000 -330.29968 -330.29968 -7.195207e-07 -1.2838779e-06 5.7281622e-07 -1.4475005e-06 -330.29968 0 580002 -330.29968 -330.29968 -1.4768192e-07 1.0038056e-05 -2.4899342e-06 -7.9911678e-06 -330.29968 0 Loop time of 0.628845 on 1 procs for 798 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 = -330.295558355 -330.299676789 -330.299676789 Force two-norm initial, final = 1.00501 1.63234e-08 Force max component initial, final = 0.928442 1.24424e-08 Final line search alpha, max atom move = 1 1.24424e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53077 | 0.53077 | 0.53077 | 0.0 | 84.40 Neigh | 0.020008 | 0.020008 | 0.020008 | 0.0 | 3.18 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 3.01 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.12 Other | | 0.05822 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 580002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580002 -330.24124 -330.24124 266.18392 -136.28858 170.9451 763.89523 -330.24124 0 580100 -330.24538 -330.24538 -15.745154 29.77225 -56.301148 -20.706563 -330.24538 0 580200 -330.24539 -330.24539 -0.084838086 0.021345093 -0.094447636 -0.18141172 -330.24539 0 580300 -330.24539 -330.24539 0.068505397 0.058351014 0.086617801 0.060547376 -330.24539 0 580400 -330.24539 -330.24539 -0.00030781348 -0.00031547641 -0.00031656171 -0.00029140232 -330.24539 0 580500 -330.24539 -330.24539 -6.1181431e-08 -4.2789766e-08 -7.8477808e-08 -6.2276718e-08 -330.24539 0 580600 -330.24539 -330.24539 -1.4457119e-08 -2.9739871e-08 -9.9256334e-09 -3.7058533e-09 -330.24539 0 580604 -330.24539 -330.24539 -8.5521865e-10 -1.4942161e-09 -3.1348098e-09 2.06337e-09 -330.24539 0 Loop time of 0.444759 on 1 procs for 602 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 = -330.241241267 -330.245385506 -330.245385506 Force two-norm initial, final = 1.02233 6.36548e-12 Force max component initial, final = 0.946586 3.88485e-12 Final line search alpha, max atom move = 1 3.88485e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36787 | 0.36787 | 0.36787 | 0.0 | 82.71 Neigh | 0.024753 | 0.024753 | 0.024753 | 0.0 | 5.57 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 3.03 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.11 Other | | 0.03806 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 580604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580604 -330.18722 -330.18722 251.85472 -124.14291 155.3393 724.36777 -330.18722 0 580700 -330.19081 -330.19081 2.8834129 -0.72113984 3.8612491 5.5101294 -330.19081 0 580800 -330.19085 -330.19085 -0.44856569 0.76685062 -1.5139911 -0.59855655 -330.19085 0 580900 -330.19085 -330.19085 -0.23265114 -0.4643149 -0.11095717 -0.12268135 -330.19085 0 581000 -330.19085 -330.19085 -0.16172769 -0.48110614 -0.14723587 0.14315894 -330.19085 0 581100 -330.19085 -330.19085 0.0073395089 0.0088090722 0.0059414131 0.0072680412 -330.19085 0 581200 -330.19085 -330.19085 -0.00024759914 -3.3208581e-05 -0.00027161895 -0.00043796989 -330.19085 0 581300 -330.19085 -330.19085 -0.00013440062 -0.00028383506 -0.00012182974 2.4629409e-06 -330.19085 0 581400 -330.19085 -330.19085 -4.8396567e-09 1.474908e-08 -4.7842772e-08 1.8574721e-08 -330.19085 0 581419 -330.19085 -330.19085 2.5309728e-08 2.2158178e-08 3.1061346e-08 2.2709661e-08 -330.19085 0 Loop time of 0.627014 on 1 procs for 815 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 = -330.187215389 -330.19085093 -330.19085093 Force two-norm initial, final = 0.966209 6.71269e-11 Force max component initial, final = 0.897766 3.85008e-11 Final line search alpha, max atom move = 1 3.85008e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5162 | 0.5162 | 0.5162 | 0.0 | 82.33 Neigh | 0.031184 | 0.031184 | 0.031184 | 0.0 | 4.97 Comm | 0.018854 | 0.018854 | 0.018854 | 0.0 | 3.01 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.11 Other | | 0.05994 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 581419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581419 -330.13762 -330.13762 229.48649 -93.143288 135.43973 646.16302 -330.13762 0 581500 -330.14046 -330.14046 -13.4546 -24.666765 -20.32885 4.6318146 -330.14046 0 581600 -330.14047 -330.14047 -0.038191272 -0.065814166 -0.034490932 -0.014268718 -330.14047 0 581700 -330.14047 -330.14047 0.015929491 0.019590196 0.006225347 0.02197293 -330.14047 0 581800 -330.14047 -330.14047 0.0017205984 0.0014730874 0.0019641205 0.0017245874 -330.14047 0 581900 -330.14047 -330.14047 1.2422333e-08 -2.7533542e-09 2.0754366e-08 1.9265988e-08 -330.14047 0 581954 -330.14047 -330.14047 -5.1915064e-09 -3.1499345e-08 7.9412433e-11 1.5845414e-08 -330.14047 0 Loop time of 0.373983 on 1 procs for 535 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 = -330.137624959 -330.140469589 -330.140469589 Force two-norm initial, final = 0.857524 4.41516e-11 Force max component initial, final = 0.800982 3.90593e-11 Final line search alpha, max atom move = 1 3.90593e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31452 | 0.31452 | 0.31452 | 0.0 | 84.10 Neigh | 0.015122 | 0.015122 | 0.015122 | 0.0 | 4.04 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 2.95 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.03283 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 581954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581954 -330.0955 -330.0955 197.98146 -56.447194 111.17157 539.22 -330.0955 0 582000 -330.0974 -330.0974 7.7395475 23.257695 -20.561204 20.522152 -330.0974 0 582100 -330.09746 -330.09746 0.54282611 1.7243756 -0.46163834 0.36574104 -330.09746 0 582200 -330.09746 -330.09746 0.57881537 0.97900698 0.21422399 0.54321514 -330.09746 0 582300 -330.09746 -330.09746 0.085603938 0.10928607 0.067582555 0.079943192 -330.09746 0 582400 -330.09746 -330.09746 0.010383672 -0.017989802 0.043355541 0.0057852767 -330.09746 0 582500 -330.09746 -330.09746 0.00093355339 0.0011839613 0.0065309383 -0.0049142394 -330.09746 0 582600 -330.09746 -330.09746 0.00023172695 0.00022373082 0.00017262751 0.00029882252 -330.09746 0 582621 -330.09746 -330.09746 -8.0173501e-05 -0.00022225047 -1.4701942e-05 -3.56809e-06 -330.09746 0 Loop time of 0.499392 on 1 procs for 667 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095499924 -330.09746208 -330.09746208 Force two-norm initial, final = 0.711779 2.77423e-07 Force max component initial, final = 0.668528 2.75617e-07 Final line search alpha, max atom move = 1 2.75617e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41832 | 0.41832 | 0.41832 | 0.0 | 83.77 Neigh | 0.020281 | 0.020281 | 0.020281 | 0.0 | 4.06 Comm | 0.015224 | 0.015224 | 0.015224 | 0.0 | 3.05 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.12 Other | | 0.04483 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 582621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582621 -330.06271 -330.06271 156.43931 -25.151081 82.376323 412.09267 -330.06271 0 582700 -330.06384 -330.06384 -3.2141918 -1.3316249 -7.5106326 -0.80031794 -330.06384 0 582800 -330.06386 -330.06386 -0.39175323 0.55929884 -0.78738627 -0.94717224 -330.06386 0 582900 -330.06386 -330.06386 -0.40172175 -0.0011398882 -0.70801305 -0.49601231 -330.06386 0 583000 -330.06386 -330.06386 -0.0010289585 0.31949355 -0.23051551 -0.092064925 -330.06386 0 583100 -330.06386 -330.06386 0.020281188 -0.076191783 0.097543111 0.039492235 -330.06386 0 583200 -330.06386 -330.06386 0.024789538 0.017971253 0.032299992 0.024097369 -330.06386 0 583300 -330.06386 -330.06386 0.0069034655 0.0071407215 0.0077099114 0.0058597635 -330.06386 0 583400 -330.06386 -330.06386 1.3465775e-05 1.322885e-05 1.3428553e-05 1.3739923e-05 -330.06386 0 583500 -330.06386 -330.06386 2.994612e-08 9.2394432e-08 -4.3495619e-08 4.0939549e-08 -330.06386 0 583514 -330.06386 -330.06386 2.1377837e-07 1.346209e-07 3.2830087e-07 1.7841335e-07 -330.06386 0 Loop time of 0.647977 on 1 procs for 893 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 = -330.062714614 -330.063856367 -330.063856367 Force two-norm initial, final = 0.541368 4.93275e-10 Force max component initial, final = 0.510992 4.07138e-10 Final line search alpha, max atom move = 1 4.07138e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54587 | 0.54587 | 0.54587 | 0.0 | 84.24 Neigh | 0.022847 | 0.022847 | 0.022847 | 0.0 | 3.53 Comm | 0.01953 | 0.01953 | 0.01953 | 0.0 | 3.01 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.12 Other | | 0.05883 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583514 -330.0404 -330.0404 108.0695 -0.95307005 51.821082 273.3405 -330.0404 0 583600 -330.0409 -330.0409 -1.6818981 -3.1124785 -3.8838552 1.9506392 -330.0409 0 583700 -330.04091 -330.04091 -0.97104769 -0.84686367 -0.96674905 -1.0995304 -330.04091 0 583800 -330.04091 -330.04091 -0.6331813 -0.92612982 -0.50326699 -0.47014709 -330.04091 0 583900 -330.04091 -330.04091 0.00050688602 -0.0071619443 0.0010808188 0.0076017835 -330.04091 0 584000 -330.04091 -330.04091 -3.0626672e-07 -0.00037916113 0.0003863142 -8.0718733e-06 -330.04091 0 584084 -330.04091 -330.04091 1.5659725e-05 8.8719308e-06 1.6431165e-05 2.1676079e-05 -330.04091 0 Loop time of 0.419225 on 1 procs for 570 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 = -330.040404653 -330.040907398 -330.040907398 Force two-norm initial, final = 0.357629 3.5893e-08 Force max component initial, final = 0.338982 2.68809e-08 Final line search alpha, max atom move = 1 2.68809e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34994 | 0.34994 | 0.34994 | 0.0 | 83.47 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 4.40 Comm | 0.012705 | 0.012705 | 0.012705 | 0.0 | 3.03 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.12 Other | | 0.03752 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 584084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584084 -330.02938 -330.02938 51.479549 6.337538 21.799692 126.30142 -330.02938 0 584100 -330.02948 -330.02948 -1.1253496 -0.87669974 -3.3010336 0.80168463 -330.02948 0 584200 -330.02949 -330.02949 2.0747291 -0.77605621 2.6828795 4.3173639 -330.02949 0 584300 -330.02949 -330.02949 0.27681428 0.17638213 0.43688431 0.2171764 -330.02949 0 584400 -330.02949 -330.02949 0.24246089 0.46263256 0.17303713 0.091712964 -330.02949 0 584500 -330.02949 -330.02949 0.13689918 0.099258837 0.22978658 0.081652133 -330.02949 0 584600 -330.02949 -330.02949 0.0067995141 0.0031019478 0.0085536276 0.008742967 -330.02949 0 584647 -330.02949 -330.02949 -0.0023558673 -0.0050565371 -0.0012889529 -0.00072211209 -330.02949 0 Loop time of 0.416259 on 1 procs for 563 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 = -330.029378549 -330.029489875 -330.029489875 Force two-norm initial, final = 0.164963 6.54484e-06 Force max component initial, final = 0.156646 6.27168e-06 Final line search alpha, max atom move = 1 6.27168e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35766 | 0.35766 | 0.35766 | 0.0 | 85.92 Neigh | 0.0069311 | 0.0069311 | 0.0069311 | 0.0 | 1.67 Comm | 0.012064 | 0.012064 | 0.012064 | 0.0 | 2.90 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.12 Other | | 0.039 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584647 -330.02999 -330.02999 -12.677005 -5.108696 -7.4784104 -25.443909 -330.02999 0 584700 -330.03001 -330.03001 0.14838866 0.1727986 0.12005052 0.15231687 -330.03001 0 584800 -330.03001 -330.03001 0.20820958 0.02072089 0.22788198 0.37602587 -330.03001 0 584900 -330.03001 -330.03001 0.2021106 0.38937604 0.054838321 0.16211745 -330.03001 0 585000 -330.03001 -330.03001 0.24421809 0.41396849 0.25317946 0.065506334 -330.03001 0 585100 -330.03001 -330.03001 -0.0013495255 -0.012637035 -0.0031953221 0.01178378 -330.03001 0 585200 -330.03001 -330.03001 0.00040798832 0.00045968094 0.0016543541 -0.00089007012 -330.03001 0 585300 -330.03001 -330.03001 5.0223771e-07 -3.6636444e-05 9.8184259e-06 2.8324731e-05 -330.03001 0 585400 -330.03001 -330.03001 -3.2133867e-07 -1.2558915e-07 -2.1685202e-07 -6.2157484e-07 -330.03001 0 585500 -330.03001 -330.03001 -1.8676316e-08 -2.1899263e-08 -9.5527329e-09 -2.4576952e-08 -330.03001 0 585507 -330.03001 -330.03001 6.0707125e-09 1.1206597e-09 7.3368406e-09 9.7546372e-09 -330.03001 0 Loop time of 0.853386 on 1 procs for 860 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 = -330.029989617 -330.030009802 -330.030009802 Force two-norm initial, final = 0.0388012 1.64496e-11 Force max component initial, final = 0.0315583 1.20987e-11 Final line search alpha, max atom move = 1 1.20987e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75063 | 0.75063 | 0.75063 | 0.0 | 87.96 Neigh | 0.0044827 | 0.0044827 | 0.0044827 | 0.0 | 0.53 Comm | 0.01811 | 0.01811 | 0.01811 | 0.0 | 2.12 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.10 Other | | 0.07919 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585507 -330.0421 -330.0421 -73.1147 -10.16927 -36.326399 -172.84843 -330.0421 0 585600 -330.04234 -330.04234 5.2458 3.7564964 9.0117987 2.9691049 -330.04234 0 585700 -330.04234 -330.04234 0.25912816 0.59747994 -0.50252842 0.68243297 -330.04234 0 585800 -330.04234 -330.04234 -0.030149175 -0.9739771 0.63048685 0.25304273 -330.04234 0 585900 -330.04234 -330.04234 0.009644337 0.014347495 -0.016756418 0.031341935 -330.04234 0 585989 -330.04234 -330.04234 0.013643367 0.028099806 0.037892047 -0.025061751 -330.04234 0 Loop time of 0.45693 on 1 procs for 482 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 = -330.042096776 -330.042341767 -330.042341767 Force two-norm initial, final = 0.229097 6.77195e-05 Force max component initial, final = 0.214383 4.69942e-05 Final line search alpha, max atom move = 1 4.69942e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36689 | 0.36689 | 0.36689 | 0.0 | 80.29 Neigh | 0.014123 | 0.014123 | 0.014123 | 0.0 | 3.09 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 2.34 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.06473 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 585989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585989 -330.06516 -330.06516 -124.00602 4.0828915 -65.001444 -311.09949 -330.06516 0 586000 -330.06582 -330.06582 -39.161128 -77.592444 3.5822932 -43.473233 -330.06582 0 586100 -330.0659 -330.0659 -1.7435735 -3.8280509 -0.20486571 -1.1978039 -330.0659 0 586200 -330.0659 -330.0659 -0.59986834 0.43594817 -1.8597109 -0.37584227 -330.0659 0 586300 -330.0659 -330.0659 -0.056827373 -0.0094497384 0.052451252 -0.21348363 -330.0659 0 586400 -330.0659 -330.0659 0.014412869 0.045161972 0.024898005 -0.026821369 -330.0659 0 586500 -330.0659 -330.0659 0.0016089284 0.012218852 -0.003661914 -0.0037301533 -330.0659 0 586600 -330.0659 -330.0659 0.00013229855 0.00010977989 -0.00043013648 0.00071725224 -330.0659 0 586689 -330.0659 -330.0659 -7.8108139e-06 -2.7175111e-06 -8.9252993e-06 -1.1789631e-05 -330.0659 0 Loop time of 0.536717 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.065155007 -330.065898885 -330.065898885 Force two-norm initial, final = 0.409953 2.04735e-08 Force max component initial, final = 0.385831 1.46221e-08 Final line search alpha, max atom move = 1 1.46221e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44848 | 0.44848 | 0.44848 | 0.0 | 83.56 Neigh | 0.021038 | 0.021038 | 0.021038 | 0.0 | 3.92 Comm | 0.016512 | 0.016512 | 0.016512 | 0.0 | 3.08 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.11 Other | | 0.04996 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 586689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586689 -330.09836 -330.09836 -168.88249 26.724716 -92.701659 -440.67054 -330.09836 0 586700 -330.09967 -330.09967 5.5184642 -27.402191 62.177291 -18.219708 -330.09967 0 586800 -330.09983 -330.09983 1.2087131 0.39321494 -0.27238007 3.5053044 -330.09983 0 586900 -330.09984 -330.09984 -0.076702928 -0.075102532 -0.099674319 -0.055331932 -330.09984 0 587000 -330.09984 -330.09984 -0.023882572 -0.022218021 -0.023168364 -0.026261331 -330.09984 0 587100 -330.09984 -330.09984 0.00053543165 -0.0019313642 0.0050187252 -0.001481066 -330.09984 0 587189 -330.09984 -330.09984 0.00067677259 0.0011828415 -0.00030258108 0.0011500574 -330.09984 0 Loop time of 0.453776 on 1 procs for 500 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 = -330.09836479 -330.099835436 -330.099835436 Force two-norm initial, final = 0.580656 2.11433e-06 Force max component initial, final = 0.54647 1.46652e-06 Final line search alpha, max atom move = 1 1.46652e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38292 | 0.38292 | 0.38292 | 0.0 | 84.38 Neigh | 0.023973 | 0.023973 | 0.023973 | 0.0 | 5.28 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 2.68 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.10 Other | | 0.0342 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 587189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587189 -330.1406 -330.1406 -206.53284 54.025117 -116.56249 -557.06115 -330.1406 0 587200 -330.14265 -330.14265 62.18892 103.38561 136.6763 -53.495146 -330.14265 0 587300 -330.14294 -330.14294 -8.9399272 -8.8783161 -8.7109925 -9.230473 -330.14294 0 587400 -330.14294 -330.14294 0.077520494 0.009481071 0.043648238 0.17943217 -330.14294 0 587500 -330.14294 -330.14294 -0.0010480926 0.1501407 0.25070712 -0.40399211 -330.14294 0 587600 -330.14294 -330.14294 -0.038891783 0.012222121 -0.069126865 -0.059770606 -330.14294 0 587700 -330.14294 -330.14294 -0.0018064689 -0.0021027 -0.0018505474 -0.0014661594 -330.14294 0 587723 -330.14294 -330.14294 0.00049505853 0.001259665 0.0016509353 -0.0014254247 -330.14294 0 Loop time of 0.406488 on 1 procs for 534 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140597562 -330.142944646 -330.142944646 Force two-norm initial, final = 0.734727 3.13531e-06 Force max component initial, final = 0.690705 2.04671e-06 Final line search alpha, max atom move = 1 2.04671e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33605 | 0.33605 | 0.33605 | 0.0 | 82.67 Neigh | 0.020118 | 0.020118 | 0.020118 | 0.0 | 4.95 Comm | 0.012742 | 0.012742 | 0.012742 | 0.0 | 3.13 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.11 Other | | 0.037 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587723 -330.18987 -330.18987 -233.82018 84.16482 -135.49517 -650.13018 -330.18987 0 587800 -330.19307 -330.19307 2.8754307 5.033423 -3.0187775 6.6116466 -330.19307 0 587900 -330.1931 -330.1931 -3.1292261 -3.0387058 -0.51713015 -5.8318423 -330.1931 0 588000 -330.1931 -330.1931 -0.048633063 0.41612286 0.26781122 -0.82983327 -330.1931 0 588100 -330.1931 -330.1931 0.039038775 0.082439474 -0.013043933 0.047720785 -330.1931 0 588200 -330.1931 -330.1931 0.0073115098 0.035954915 -0.0043231286 -0.0096972572 -330.1931 0 588300 -330.1931 -330.1931 0.015234805 0.017283507 0.023388455 0.005032452 -330.1931 0 588400 -330.1931 -330.1931 0.0013649356 -0.00083760673 0.00070468057 0.004227733 -330.1931 0 588417 -330.1931 -330.1931 -0.00019236298 -0.00023154927 1.8207657e-05 -0.00036374735 -330.1931 0 Loop time of 0.550498 on 1 procs for 694 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 = -330.189870384 -330.193100115 -330.193100115 Force two-norm initial, final = 0.859329 8.8409e-07 Force max component initial, final = 0.805961 4.50997e-07 Final line search alpha, max atom move = 1 4.50997e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43968 | 0.43968 | 0.43968 | 0.0 | 79.87 Neigh | 0.031981 | 0.031981 | 0.031981 | 0.0 | 5.81 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 3.06 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.11 Other | | 0.06124 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 588417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588417 -330.24301 -330.24301 -250.45766 106.2257 -150.7457 -706.85298 -330.24301 0 588500 -330.24689 -330.24689 11.226571 5.366612 15.843093 12.47001 -330.24689 0 588600 -330.24693 -330.24693 -0.33037932 -0.90141231 -0.52763971 0.43791407 -330.24693 0 588700 -330.24693 -330.24693 -0.64429159 -0.25527885 0.21447986 -1.8920758 -330.24693 0 588800 -330.24693 -330.24693 0.03643857 -0.0076272256 0.078096435 0.038846499 -330.24693 0 588900 -330.24693 -330.24693 0.022182605 0.097709537 -0.03931027 0.0081485475 -330.24693 0 589000 -330.24693 -330.24693 0.013262001 0.016847233 0.00696366 0.015975111 -330.24693 0 589100 -330.24693 -330.24693 0.0006711373 -0.0026939148 0.0029947816 0.0017125451 -330.24693 0 589105 -330.24693 -330.24693 -0.0036234737 0.00074372135 -0.0049307294 -0.0066834131 -330.24693 0 Loop time of 0.615904 on 1 procs for 688 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 = -330.243011749 -330.246928404 -330.246928404 Force two-norm initial, final = 0.937246 1.11422e-05 Force max component initial, final = 0.876109 8.28521e-06 Final line search alpha, max atom move = 1 8.28521e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51569 | 0.51569 | 0.51569 | 0.0 | 83.73 Neigh | 0.028875 | 0.028875 | 0.028875 | 0.0 | 4.69 Comm | 0.015825 | 0.015825 | 0.015825 | 0.0 | 2.57 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.0548 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589105 -330.29548 -330.29548 -252.44673 114.56045 -161.50827 -710.39237 -330.29548 0 589200 -330.29959 -330.29959 -7.0330764 18.592098 -13.317313 -26.374014 -330.29959 0 589300 -330.29962 -330.29962 0.45362798 1.204975 0.21063359 -0.054724641 -330.29962 0 589400 -330.29962 -330.29962 -0.13749688 -0.69436563 0.43386624 -0.15199125 -330.29962 0 589500 -330.29962 -330.29962 0.0011121971 0.0065892653 -0.0041838194 0.00093114554 -330.29962 0 589523 -330.29962 -330.29962 -0.0039167809 0.022552564 -0.055055957 0.020753051 -330.29962 0 Loop time of 0.667817 on 1 procs for 418 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295478355 -330.299619092 -330.299619092 Force two-norm initial, final = 0.946308 8.14126e-05 Force max component initial, final = 0.880313 6.82169e-05 Final line search alpha, max atom move = 1 6.82169e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51685 | 0.51685 | 0.51685 | 0.0 | 77.39 Neigh | 0.076991 | 0.076991 | 0.076991 | 0.0 | 11.53 Comm | 0.031201 | 0.031201 | 0.031201 | 0.0 | 4.67 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.06 Other | | 0.04228 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 589523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589523 -330.34108 -330.34108 -231.6632 111.75233 -163.60624 -643.13568 -330.34108 0 589600 -330.34468 -330.34468 15.881748 7.2273032 19.860716 20.557226 -330.34468 0 589700 -330.34472 -330.34472 -0.70354392 -0.44135354 -0.74694777 -0.92233046 -330.34472 0 589800 -330.34472 -330.34472 -0.24307769 -0.19588698 -0.30865775 -0.22468833 -330.34472 0 589900 -330.34472 -330.34472 0.099138871 0.26466671 -0.13219902 0.16494892 -330.34472 0 590000 -330.34472 -330.34472 0.17514605 0.23023447 0.17825975 0.11694394 -330.34472 0 590100 -330.34472 -330.34472 0.16046494 0.0061141068 0.25773228 0.21754842 -330.34472 0 590200 -330.34472 -330.34472 0.19356607 0.5037078 0.05131957 0.02567082 -330.34472 0 590300 -330.34472 -330.34472 -0.0017342836 -0.0015128491 -0.0015209532 -0.0021690486 -330.34472 0 590400 -330.34472 -330.34472 -2.0778068e-06 -2.4280706e-06 -1.0205417e-05 6.4000671e-06 -330.34472 0 590500 -330.34472 -330.34472 -7.9944655e-08 2.0351543e-07 -4.0202923e-07 -4.1320164e-08 -330.34472 0 590600 -330.34472 -330.34472 4.4710799e-10 -3.7196284e-09 5.1836589e-09 -1.2270649e-10 -330.34472 0 590622 -330.34472 -330.34472 -5.6627258e-08 -5.9637171e-08 -2.5532882e-08 -8.471172e-08 -330.34472 0 Loop time of 1.05879 on 1 procs for 1099 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 = -330.341075519 -330.344717738 -330.344717738 Force two-norm initial, final = 0.863971 1.33368e-10 Force max component initial, final = 0.796804 1.04973e-10 Final line search alpha, max atom move = 1 1.04973e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87521 | 0.87521 | 0.87521 | 0.0 | 82.66 Neigh | 0.052268 | 0.052268 | 0.052268 | 0.0 | 4.94 Comm | 0.028466 | 0.028466 | 0.028466 | 0.0 | 2.69 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.11 Other | | 0.1015 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 590622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590622 -330.37214 -330.37214 -176.66443 103.51628 -150.23539 -483.27419 -330.37214 0 590700 -330.37441 -330.37441 -31.654212 -15.869631 -27.879343 -51.213662 -330.37441 0 590800 -330.37445 -330.37445 -0.48225386 -1.561092 -0.82534362 0.93967409 -330.37445 0 590900 -330.37445 -330.37445 -0.67439724 -0.66047411 1.0429568 -2.4056744 -330.37445 0 591000 -330.37445 -330.37445 -0.39727361 -0.67601271 -0.26357381 -0.2522343 -330.37445 0 591100 -330.37445 -330.37445 -0.10506614 -0.24035076 0.032049018 -0.10689668 -330.37445 0 591200 -330.37445 -330.37445 -0.062109761 -0.20558051 0.03463927 -0.015388047 -330.37445 0 591261 -330.37445 -330.37445 0.039744737 0.011624774 0.098480302 0.0091291354 -330.37445 0 Loop time of 0.565072 on 1 procs for 639 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 = -330.372140063 -330.374452289 -330.374452289 Force two-norm initial, final = 0.66342 0.000136317 Force max component initial, final = 0.598631 0.000121985 Final line search alpha, max atom move = 1 0.000121985 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45016 | 0.45016 | 0.45016 | 0.0 | 79.66 Neigh | 0.048531 | 0.048531 | 0.048531 | 0.0 | 8.59 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.03 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.11 Other | | 0.04847 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591261 -330.38096 -330.38096 -69.455395 102.12121 -113.53509 -196.95231 -330.38096 0 591300 -330.38151 -330.38151 18.932118 -12.604349 21.341492 48.05921 -330.38151 0 591400 -330.38154 -330.38154 2.9160698 2.0037089 3.4482678 3.2962327 -330.38154 0 591500 -330.38154 -330.38154 -0.36366114 0.44180378 -1.8592019 0.32641472 -330.38154 0 591600 -330.38154 -330.38154 -0.2198819 0.38780738 -0.46451851 -0.58293457 -330.38154 0 591700 -330.38154 -330.38154 -0.13431347 -0.26263483 -0.12562473 -0.014680847 -330.38154 0 591800 -330.38154 -330.38154 -0.31060433 -0.15907204 -0.45106761 -0.32167335 -330.38154 0 591900 -330.38154 -330.38154 -0.22553258 -0.37259845 -0.15618798 -0.14781131 -330.38154 0 592000 -330.38154 -330.38154 -0.015193307 -0.032450532 0.062415556 -0.075544944 -330.38154 0 592100 -330.38154 -330.38154 -0.01553546 -0.012797412 -0.015899312 -0.017909656 -330.38154 0 592200 -330.38154 -330.38154 -0.0012752192 -0.0076248177 -0.0021478894 0.0059470495 -330.38154 0 592212 -330.38154 -330.38154 -0.0020362551 -0.0031591457 -0.0025483268 -0.00040129264 -330.38154 0 Loop time of 0.886723 on 1 procs for 951 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 = -330.380963832 -330.381539418 -330.381539418 Force two-norm initial, final = 0.319697 5.2897e-06 Force max component initial, final = 0.243927 3.91155e-06 Final line search alpha, max atom move = 1 3.91155e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75395 | 0.75395 | 0.75395 | 0.0 | 85.03 Neigh | 0.020938 | 0.020938 | 0.020938 | 0.0 | 2.36 Comm | 0.023061 | 0.023061 | 0.023061 | 0.0 | 2.60 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.11 Other | | 0.08765 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 592212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592212 -330.36145 -330.36145 142.54931 153.15071 -53.212559 327.70979 -330.36145 0 592300 -330.36256 -330.36256 2.8850476 5.9308605 -7.1374714 9.8617538 -330.36256 0 592400 -330.36258 -330.36258 0.14942543 2.9656531 -0.49359331 -2.0237835 -330.36258 0 592500 -330.36258 -330.36258 0.061236921 -0.49504305 0.56622928 0.11252453 -330.36258 0 592600 -330.36258 -330.36258 -0.67990454 -0.7800951 -0.79451558 -0.46510293 -330.36258 0 592700 -330.36258 -330.36258 0.0042408408 -0.0028983539 -0.0040483946 0.019669271 -330.36258 0 592800 -330.36258 -330.36258 0.00077725952 0.00076638692 -0.00027002153 0.0018354132 -330.36258 0 592900 -330.36258 -330.36258 1.1014759e-05 6.0393319e-05 -0.00010562503 7.8275989e-05 -330.36258 0 593000 -330.36258 -330.36258 3.3067851e-08 1.4874575e-08 8.1189646e-08 3.1393317e-09 -330.36258 0 593012 -330.36258 -330.36258 1.7126578e-08 1.4975569e-08 1.8277789e-08 1.8126377e-08 -330.36258 0 Loop time of 0.751517 on 1 procs for 800 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 = -330.361452525 -330.362579848 -330.362579848 Force two-norm initial, final = 0.471141 4.47438e-11 Force max component initial, final = 0.405844 2.26412e-11 Final line search alpha, max atom move = 1 2.26412e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60947 | 0.60947 | 0.60947 | 0.0 | 81.10 Neigh | 0.029179 | 0.029179 | 0.029179 | 0.0 | 3.88 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 2.65 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.09201 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 593012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593012 -330.31358 -330.31358 335.02005 177.03273 -0.82665701 828.85408 -330.31358 0 593100 -330.31864 -330.31864 -1.5156187 -3.27959 -2.7282558 1.4609897 -330.31864 0 593200 -330.31867 -330.31867 -2.7201729 -5.9808812 0.2750433 -2.4546806 -330.31867 0 593300 -330.31867 -330.31867 -0.11460042 -1.9913777 0.2663464 1.3812301 -330.31867 0 593400 -330.31867 -330.31867 -0.0037961355 -0.0011024453 -0.013398992 0.0031130309 -330.31867 0 593429 -330.31867 -330.31867 0.0065504104 0.0094402039 -0.0015443722 0.0117554 -330.31867 0 Loop time of 0.36347 on 1 procs for 417 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 = -330.313580842 -330.31867344 -330.31867344 Force two-norm initial, final = 1.09009 2.5781e-05 Force max component initial, final = 1.02659 1.45575e-05 Final line search alpha, max atom move = 1 1.45575e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28173 | 0.28173 | 0.28173 | 0.0 | 77.51 Neigh | 0.036325 | 0.036325 | 0.036325 | 0.0 | 9.99 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 3.37 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.11 Other | | 0.03268 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 593429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593429 -330.24738 -330.24738 410.24589 121.41291 29.949839 1079.3749 -330.24738 0 593500 -330.2554 -330.2554 -33.762733 -7.0628264 -69.461708 -24.763665 -330.2554 0 593600 -330.25544 -330.25544 1.0697819 1.1658635 0.013952288 2.0295301 -330.25544 0 593700 -330.25545 -330.25545 0.56354793 1.4486971 0.86233701 -0.62039032 -330.25545 0 593800 -330.25545 -330.25545 0.7937581 3.3788595 -0.79526619 -0.20231897 -330.25545 0 593900 -330.25545 -330.25545 0.021898881 0.084596629 0.034674267 -0.053574253 -330.25545 0 594000 -330.25545 -330.25545 0.00012348677 0.00092760248 -0.00030592048 -0.00025122171 -330.25545 0 594100 -330.25545 -330.25545 2.4992366e-06 1.2520748e-05 -5.1235312e-06 1.0049282e-07 -330.25545 0 594200 -330.25545 -330.25545 -1.1088908e-07 -1.2375129e-07 -9.0182057e-08 -1.187339e-07 -330.25545 0 594238 -330.25545 -330.25545 -2.8465037e-07 -2.4613582e-07 -3.3602078e-07 -2.717945e-07 -330.25545 0 Loop time of 0.80733 on 1 procs for 809 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.247381511 -330.25544701 -330.25544701 Force two-norm initial, final = 1.39904 6.16716e-10 Force max component initial, final = 1.33721 4.16424e-10 Final line search alpha, max atom move = 1 4.16424e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67069 | 0.67069 | 0.67069 | 0.0 | 83.07 Neigh | 0.034904 | 0.034904 | 0.034904 | 0.0 | 4.32 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 2.63 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.017018 | 0.017018 | 0.017018 | 0.0 | 2.11 Other | | 0.06335 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594238 -330.17091 -330.17091 426.63062 46.379937 44.310059 1189.2019 -330.17091 0 594300 -330.18022 -330.18022 1.801431 0.024707614 -4.0041166 9.3837019 -330.18022 0 594400 -330.18032 -330.18032 17.853788 11.978503 16.638854 24.944007 -330.18032 0 594500 -330.18032 -330.18032 0.19271722 0.20266723 -0.49126143 0.86674586 -330.18032 0 594600 -330.18032 -330.18032 -0.0248823 0.13928107 -0.30792642 0.093998449 -330.18032 0 594700 -330.18032 -330.18032 0.015706895 0.030359763 0.03088321 -0.014122287 -330.18032 0 594800 -330.18032 -330.18032 0.0034852205 0.003270401 0.0030529982 0.0041322623 -330.18032 0 594900 -330.18032 -330.18032 9.7534827e-06 1.3006094e-05 1.2075772e-05 4.1785825e-06 -330.18032 0 595000 -330.18032 -330.18032 -3.6329346e-07 -4.0568094e-07 -2.832597e-07 -4.0093973e-07 -330.18032 0 595010 -330.18032 -330.18032 -1.4820186e-08 -1.2383153e-08 -1.4111177e-08 -1.7966228e-08 -330.18032 0 Loop time of 0.921763 on 1 procs for 772 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 = -330.170914127 -330.180321295 -330.180321295 Force two-norm initial, final = 1.53376 4.77935e-11 Force max component initial, final = 1.4737 2.22591e-11 Final line search alpha, max atom move = 1 2.22591e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74642 | 0.74642 | 0.74642 | 0.0 | 80.98 Neigh | 0.031386 | 0.031386 | 0.031386 | 0.0 | 3.41 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 3.73 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.08 Other | | 0.1087 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 595010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595010 -330.09062 -330.09062 416.54891 -15.015258 49.865235 1214.7967 -330.09062 0 595100 -330.10006 -330.10006 -2.5044466 -7.5439535 1.6420407 -1.611427 -330.10006 0 595200 -330.10011 -330.10011 -0.52728438 -0.5704497 -0.3423298 -0.66907364 -330.10011 0 595300 -330.10011 -330.10011 -0.54517005 -0.8542882 -0.021693481 -0.75952846 -330.10011 0 595400 -330.10011 -330.10011 0.16280979 0.19383357 0.19700032 0.097595485 -330.10011 0 595500 -330.10011 -330.10011 0.003353177 -0.023697963 0.014143175 0.019614319 -330.10011 0 595600 -330.10011 -330.10011 0.0026099171 0.0034752709 0.0019439999 0.0024104806 -330.10011 0 595700 -330.10011 -330.10011 5.9409905e-05 0.00011352752 2.2047946e-05 4.2654251e-05 -330.10011 0 595800 -330.10011 -330.10011 -7.523153e-09 -5.4707198e-09 -9.4331429e-09 -7.6655964e-09 -330.10011 0 595812 -330.10011 -330.10011 -9.5843532e-09 -9.8983073e-09 -7.9621153e-09 -1.0892637e-08 -330.10011 0 Loop time of 0.872207 on 1 procs for 802 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 = -330.090617258 -330.100114896 -330.100114896 Force two-norm initial, final = 1.56518 2.29121e-11 Force max component initial, final = 1.50587 1.34995e-11 Final line search alpha, max atom move = 1 1.34995e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.754 | 0.754 | 0.754 | 0.0 | 86.45 Neigh | 0.032162 | 0.032162 | 0.032162 | 0.0 | 3.69 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 2.42 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.06398 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 595812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595812 -330.01183 -330.01183 396.94632 -47.585355 52.915399 1185.5089 -330.01183 0 595900 -330.02051 -330.02051 6.0017187 -5.8171817 9.0312027 14.791135 -330.02051 0 596000 -330.02059 -330.02059 -5.0365304 -7.6250437 -0.59199296 -6.8925546 -330.02059 0 596100 -330.0206 -330.0206 -0.59080235 -0.94913795 -0.50797291 -0.31529619 -330.0206 0 596200 -330.0206 -330.0206 0.052883566 0.160369 0.0053184752 -0.0070367767 -330.0206 0 596300 -330.0206 -330.0206 0.12680338 -0.017807768 0.35352148 0.044696436 -330.0206 0 596400 -330.0206 -330.0206 0.031203219 0.017619601 0.030123204 0.045866851 -330.0206 0 596500 -330.0206 -330.0206 0.027337323 0.015999356 0.017800283 0.048212331 -330.0206 0 596600 -330.0206 -330.0206 5.4591188e-05 -0.00037773821 -0.00030134784 0.0008428596 -330.0206 0 596700 -330.0206 -330.0206 -8.1285866e-06 -6.4455778e-06 -1.8286955e-05 3.4677323e-07 -330.0206 0 596800 -330.0206 -330.0206 9.6132225e-09 3.1595694e-08 3.4494028e-08 -3.7250055e-08 -330.0206 0 596852 -330.0206 -330.0206 1.2292945e-08 9.633733e-09 1.7282963e-10 2.7072273e-08 -330.0206 0 Loop time of 1.19141 on 1 procs for 1040 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 = -330.011825323 -330.020595948 -330.020595948 Force two-norm initial, final = 1.52743 3.80041e-11 Force max component initial, final = 1.47001 3.35621e-11 Final line search alpha, max atom move = 1 3.35621e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96663 | 0.96663 | 0.96663 | 0.0 | 81.13 Neigh | 0.041971 | 0.041971 | 0.041971 | 0.0 | 3.52 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 3.79 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.09 Other | | 0.1363 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596852 -329.99074 -329.99074 136.06072 46.297031 -38.835303 400.72042 -329.99074 0 596900 -329.99172 -329.99172 -3.1210727 -5.0776231 -5.6823355 1.3967406 -329.99172 0 597000 -329.99174 -329.99174 0.85947686 0.69931873 1.5352475 0.34386431 -329.99174 0 597100 -329.99174 -329.99174 1.1836605 0.28976033 1.5269684 1.7342529 -329.99174 0 597200 -329.99175 -329.99175 0.49881844 0.70853906 0.15831731 0.62959897 -329.99175 0 597300 -329.99175 -329.99175 0.034116466 0.023716548 -0.019402319 0.098035169 -329.99175 0 597361 -329.99175 -329.99175 -0.0064455072 -0.006440333 -0.0060688876 -0.0068273011 -329.99175 0 Loop time of 0.420949 on 1 procs for 509 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.990737582 -329.991746018 -329.991746018 Force two-norm initial, final = 0.519774 1.55009e-05 Force max component initial, final = 0.497036 8.46772e-06 Final line search alpha, max atom move = 1 8.46772e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34476 | 0.34476 | 0.34476 | 0.0 | 81.90 Neigh | 0.02234 | 0.02234 | 0.02234 | 0.0 | 5.31 Comm | 0.013439 | 0.013439 | 0.013439 | 0.0 | 3.19 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.12 Other | | 0.03981 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 597361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597361 -329.90864 -329.90864 385.61977 -40.755749 53.822326 1143.7927 -329.90864 0 597400 -329.91621 -329.91621 12.510483 9.9764016 10.992023 16.563026 -329.91621 0 597500 -329.91648 -329.91648 2.6490632 -8.3760282 8.9198335 7.4033844 -329.91648 0 597600 -329.91648 -329.91648 -1.6286973 -1.7801444 -1.0436115 -2.0623359 -329.91648 0 597700 -329.91648 -329.91648 -0.51445859 -0.46330305 -1.2442822 0.16420944 -329.91648 0 597800 -329.91648 -329.91648 -0.036959157 -0.041224309 -0.029202037 -0.040451125 -329.91648 0 597900 -329.91648 -329.91648 -0.001173838 -0.0050354513 -0.0031105153 0.0046244527 -329.91648 0 597946 -329.91648 -329.91648 0.0011671435 0.0016726433 0.00055040651 0.0012783807 -329.91648 0 Loop time of 0.453709 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908639474 -329.916479231 -329.916479231 Force two-norm initial, final = 1.47175 2.74415e-06 Force max component initial, final = 1.41887 2.07596e-06 Final line search alpha, max atom move = 1 2.07596e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36419 | 0.36419 | 0.36419 | 0.0 | 80.27 Neigh | 0.034487 | 0.034487 | 0.034487 | 0.0 | 7.60 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 3.21 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.11 Other | | 0.03983 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597946 -329.84426 -329.84426 341.03517 -46.13109 48.637743 1020.5989 -329.84426 0 598000 -329.85023 -329.85023 16.05303 51.086716 7.1224282 -10.050053 -329.85023 0 598100 -329.85037 -329.85037 0.86483177 0.88612571 0.91317183 0.79519777 -329.85037 0 598200 -329.85038 -329.85038 0.085329139 -0.33920616 1.4466304 -0.85143683 -329.85038 0 598300 -329.85038 -329.85038 -0.002844902 -0.00080455172 0.003860523 -0.011590677 -329.85038 0 598400 -329.85038 -329.85038 -1.0987538e-05 -9.049846e-05 5.3168233e-05 4.3676141e-06 -329.85038 0 598500 -329.85038 -329.85038 7.5532244e-07 -1.3819678e-06 -1.3215425e-06 4.9694776e-06 -329.85038 0 598506 -329.85038 -329.85038 -1.1148605e-08 7.7355894e-08 2.7690396e-08 -1.384921e-07 -329.85038 0 Loop time of 0.499673 on 1 procs for 560 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 = -329.844262453 -329.850375188 -329.850375188 Force two-norm initial, final = 1.31283 5.3436e-10 Force max component initial, final = 1.26644 1.7183e-10 Final line search alpha, max atom move = 1 1.7183e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38549 | 0.38549 | 0.38549 | 0.0 | 77.15 Neigh | 0.048141 | 0.048141 | 0.048141 | 0.0 | 9.63 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 3.01 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.11 Other | | 0.05032 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 598506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598506 -329.79 -329.79 282.91365 -57.388963 37.0287 869.10122 -329.79 0 598600 -329.79436 -329.79436 0.14717157 -2.9068208 5.271222 -1.9228865 -329.79436 0 598700 -329.79437 -329.79437 -1.7731482 -3.0080423 0.54104642 -2.8524487 -329.79437 0 598800 -329.79437 -329.79437 -0.21815585 -0.31367743 -0.13373044 -0.2070597 -329.79437 0 598900 -329.79437 -329.79437 0.04130887 0.037403184 0.030874389 0.055649035 -329.79437 0 599000 -329.79437 -329.79437 0.0014857401 0.0068791521 -0.0080759559 0.005654024 -329.79437 0 599100 -329.79437 -329.79437 0.0011982205 0.0095736719 -0.013265866 0.0072868554 -329.79437 0 599180 -329.79437 -329.79437 0.00036905178 -0.00016531807 0.0010483542 0.00022411927 -329.79437 0 Loop time of 0.525709 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.790001537 -329.794369173 -329.794369173 Force two-norm initial, final = 1.11837 3.91381e-06 Force max component initial, final = 1.07876 1.30154e-06 Final line search alpha, max atom move = 1 1.30154e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43069 | 0.43069 | 0.43069 | 0.0 | 81.93 Neigh | 0.029784 | 0.029784 | 0.029784 | 0.0 | 5.67 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 3.14 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.12 Other | | 0.048 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 83 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599180 -329.7456 -329.7456 222.64851 -61.73894 25.086617 704.59784 -329.7456 0 599200 -329.74819 -329.74819 -3.0275227 -35.594755 30.366789 -3.854602 -329.74819 0 599300 -329.74845 -329.74845 -3.7139896 -4.0595738 -5.8979918 -1.1844031 -329.74845 0 599400 -329.74845 -329.74845 0.14596141 -0.089965109 0.23303149 0.29481785 -329.74845 0 599500 -329.74845 -329.74845 0.39618987 0.060169035 0.95260859 0.17579197 -329.74845 0 599600 -329.74845 -329.74845 0.0071131473 0.14064783 -0.022875237 -0.096433153 -329.74845 0 599700 -329.74845 -329.74845 0.072496069 0.072665436 0.046776034 0.098046738 -329.74845 0 599800 -329.74845 -329.74845 0.013337249 0.019695841 0.030372988 -0.010057082 -329.74845 0 599900 -329.74845 -329.74845 -0.0021857825 -0.0017229674 -0.0025929824 -0.0022413979 -329.74845 0 600000 -329.74845 -329.74845 -2.962231e-05 -3.0131173e-05 -3.1683518e-05 -2.7052239e-05 -329.74845 0 600100 -329.74845 -329.74845 -3.7343743e-07 -4.9211181e-07 -3.834855e-07 -2.4471497e-07 -329.74845 0 600158 -329.74845 -329.74845 6.6739809e-10 -8.5313595e-10 -8.7650464e-10 3.7318349e-09 -329.74845 0 Loop time of 0.738099 on 1 procs for 978 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 = -329.745604561 -329.748454151 -329.748454151 Force two-norm initial, final = 0.907606 8.06371e-12 Force max component initial, final = 0.87478 4.63275e-12 Final line search alpha, max atom move = 1 4.63275e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62152 | 0.62152 | 0.62152 | 0.0 | 84.21 Neigh | 0.02821 | 0.02821 | 0.02821 | 0.0 | 3.82 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 2.96 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.12 Other | | 0.06541 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 600158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600158 -329.71091 -329.71091 169.725 -45.873635 16.283033 538.76561 -329.71091 0 600200 -329.71253 -329.71253 -16.249142 5.9780264 -47.510187 -7.215265 -329.71253 0 600300 -329.71258 -329.71258 -0.14051551 -2.4095641 1.1097511 0.87826645 -329.71258 0 600400 -329.71258 -329.71258 0.23673004 0.56928611 0.079628849 0.06127515 -329.71258 0 600500 -329.71258 -329.71258 0.0040199568 -0.0029213592 0.0060060487 0.008975181 -329.71258 0 600600 -329.71258 -329.71258 3.2692528e-05 2.5785684e-05 3.0852289e-05 4.1439611e-05 -329.71258 0 600700 -329.71258 -329.71258 2.0020976e-07 -3.9132354e-07 5.2356327e-07 4.6838955e-07 -329.71258 0 600800 -329.71258 -329.71258 7.573105e-08 -8.8838905e-09 4.5118734e-08 1.9095831e-07 -329.71258 0 600857 -329.71258 -329.71258 2.3626341e-09 1.8784176e-09 5.090471e-09 1.1901367e-10 -329.71258 0 Loop time of 0.542327 on 1 procs for 699 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.7109136 -329.712582265 -329.712582265 Force two-norm initial, final = 0.693726 7.06051e-12 Force max component initial, final = 0.669021 6.32208e-12 Final line search alpha, max atom move = 1 6.32208e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45134 | 0.45134 | 0.45134 | 0.0 | 83.22 Neigh | 0.023865 | 0.023865 | 0.023865 | 0.0 | 4.40 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.12 Other | | 0.04968 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 600857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600857 -329.6863 -329.6863 124.07698 -13.094959 10.235736 375.09017 -329.6863 0 600900 -329.68708 -329.68708 3.4824909 -11.092595 -1.1207799 22.660847 -329.68708 0 601000 -329.68712 -329.68712 -1.2979831 -2.7953535 3.6831932 -4.7817889 -329.68712 0 601100 -329.68712 -329.68712 -0.019554122 -0.027150747 -0.076151775 0.044640156 -329.68712 0 601200 -329.68712 -329.68712 0.0085984599 0.0089264121 0.0058893984 0.010979569 -329.68712 0 601300 -329.68712 -329.68712 1.0583993e-06 1.030973e-06 9.9371666e-07 1.1505083e-06 -329.68712 0 601338 -329.68712 -329.68712 2.8411471e-07 3.4375753e-06 -3.9528179e-06 1.3675867e-06 -329.68712 0 Loop time of 0.380928 on 1 procs for 481 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.686301199 -329.687121499 -329.687121499 Force two-norm initial, final = 0.481731 6.7523e-09 Force max component initial, final = 0.465843 4.90978e-09 Final line search alpha, max atom move = 1 4.90978e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30867 | 0.30867 | 0.30867 | 0.0 | 81.03 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 6.63 Comm | 0.012137 | 0.012137 | 0.012137 | 0.0 | 3.19 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.11 Other | | 0.03435 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601338 -329.6725 -329.6725 75.131798 11.148185 5.2763586 208.97085 -329.6725 0 601400 -329.67276 -329.67276 -0.64619516 -2.1618842 -0.26759998 0.49089873 -329.67276 0 601500 -329.67277 -329.67277 -0.69177954 -0.22004785 -1.4613946 -0.39389613 -329.67277 0 601600 -329.67277 -329.67277 -0.99937786 -0.23630634 -1.4864313 -1.275396 -329.67277 0 601700 -329.67277 -329.67277 -0.0097613711 -0.0085131022 -0.030441071 0.0096700597 -329.67277 0 601800 -329.67277 -329.67277 -0.10757453 -0.06052641 -0.19825867 -0.063938501 -329.67277 0 601900 -329.67277 -329.67277 -0.068171274 -0.084534648 -0.041790676 -0.0781885 -329.67277 0 602000 -329.67277 -329.67277 -0.033342438 -0.049089743 -0.021274751 -0.02966282 -329.67277 0 602100 -329.67277 -329.67277 -0.0006805273 -0.00033830734 -0.0011011964 -0.00060207816 -329.67277 0 602200 -329.67277 -329.67277 -1.7227192e-06 -2.5413657e-05 -1.8944279e-05 3.9189778e-05 -329.67277 0 602299 -329.67277 -329.67277 5.828386e-09 7.2744481e-09 8.4987899e-09 1.7119201e-09 -329.67277 0 Loop time of 0.673107 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.672497649 -329.672765381 -329.672765381 Force two-norm initial, final = 0.268946 6.72013e-11 Force max component initial, final = 0.259559 1.81171e-11 Final line search alpha, max atom move = 1 1.81171e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57617 | 0.57617 | 0.57617 | 0.0 | 85.60 Neigh | 0.014034 | 0.014034 | 0.014034 | 0.0 | 2.08 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 2.97 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.12 Other | | 0.06194 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 602299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602299 -329.67002 -329.67002 14.19243 5.1153546 0.52638124 36.935555 -329.67002 0 602300 -329.67002 -329.67002 -14.026692 -16.858906 -19.444027 -5.7771411 -329.67002 0 602400 -329.67004 -329.67004 -0.058480042 -0.23153786 0.23996898 -0.18387125 -329.67004 0 602500 -329.67004 -329.67004 0.26532683 0.31626601 0.30301734 0.17669715 -329.67004 0 602600 -329.67004 -329.67004 -0.011598309 -0.016367407 -0.054978516 0.036550994 -329.67004 0 602700 -329.67004 -329.67004 1.6009305e-05 -0.00034768249 0.00059530497 -0.00019959456 -329.67004 0 602800 -329.67004 -329.67004 2.7937818e-06 4.9295017e-06 -5.2043869e-07 3.9722824e-06 -329.67004 0 602831 -329.67004 -329.67004 2.6786324e-08 1.795679e-07 1.9236186e-07 -2.9157078e-07 -329.67004 0 Loop time of 0.386827 on 1 procs for 532 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 = -329.670017186 -329.670039283 -329.670039283 Force two-norm initial, final = 0.050335 5.96682e-10 Force max component initial, final = 0.0458802 3.6218e-10 Final line search alpha, max atom move = 1 3.6218e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33293 | 0.33293 | 0.33293 | 0.0 | 86.07 Neigh | 0.0057082 | 0.0057082 | 0.0057082 | 0.0 | 1.48 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 2.96 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.12 Other | | 0.03618 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602831 -329.67891 -329.67891 -48.944805 -10.647395 -3.8804336 -132.30659 -329.67891 0 602900 -329.67902 -329.67902 -1.1342272 -1.7194534 -1.804611 0.12138284 -329.67902 0 603000 -329.67903 -329.67903 -0.2876742 -0.6921636 0.12285317 -0.29371217 -329.67903 0 603100 -329.67903 -329.67903 -0.74584391 -0.89711552 -1.2516883 -0.088727898 -329.67903 0 603200 -329.67903 -329.67903 -0.12301132 -0.097984043 -0.0090290982 -0.26202082 -329.67903 0 603294 -329.67903 -329.67903 0.051752737 0.041550922 0.095088557 0.018618733 -329.67903 0 Loop time of 0.369329 on 1 procs for 463 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.678908009 -329.679026033 -329.679026033 Force two-norm initial, final = 0.170948 0.000148215 Force max component initial, final = 0.164349 0.000118111 Final line search alpha, max atom move = 1 0.000118111 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31584 | 0.31584 | 0.31584 | 0.0 | 85.52 Neigh | 0.0059228 | 0.0059228 | 0.0059228 | 0.0 | 1.60 Comm | 0.011061 | 0.011061 | 0.011061 | 0.0 | 2.99 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.13 Other | | 0.03596 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 603294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603294 -329.69883 -329.69883 -98.641742 -1.0487192 -7.5112656 -287.36524 -329.69883 0 603300 -329.69924 -329.69924 46.077153 7.7327348 32.386361 98.112364 -329.69924 0 603400 -329.69935 -329.69935 -0.63520166 -3.6230242 1.6803426 0.037076618 -329.69935 0 603500 -329.69935 -329.69935 -0.074374888 -0.52784517 0.26408254 0.040637969 -329.69935 0 603600 -329.69935 -329.69935 0.024057145 0.41621385 -0.029353943 -0.31468847 -329.69935 0 603700 -329.69935 -329.69935 -0.023473876 -0.024724241 -0.020209451 -0.025487935 -329.69935 0 603767 -329.69935 -329.69935 0.00048949093 -0.0006158094 -0.00011618511 0.0022004673 -329.69935 0 Loop time of 0.365853 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.698828994 -329.699347975 -329.699347975 Force two-norm initial, final = 0.36912 3.02385e-06 Force max component initial, final = 0.356945 2.73332e-06 Final line search alpha, max atom move = 1 2.73332e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30678 | 0.30678 | 0.30678 | 0.0 | 83.85 Neigh | 0.013865 | 0.013865 | 0.013865 | 0.0 | 3.79 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 3.05 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.12 Other | | 0.03351 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 603767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603767 -329.72913 -329.72913 -137.28502 29.360486 -11.183101 -430.03243 -329.72913 0 603800 -329.73026 -329.73026 -7.7491379 0.42223423 -18.59393 -5.0757176 -329.73026 0 603900 -329.73031 -329.73031 -0.85694587 -0.77790673 -1.0246296 -0.76830122 -329.73031 0 604000 -329.73031 -329.73031 -0.83722364 -2.3229047 0.97114648 -1.1599127 -329.73031 0 604100 -329.73031 -329.73031 -0.26089458 -0.36657582 -0.27542088 -0.14068704 -329.73031 0 604200 -329.73031 -329.73031 -0.012169779 0.0018751924 -0.0038140944 -0.034570435 -329.73031 0 604263 -329.73031 -329.73031 -0.00022581139 0.0047495615 -3.4270107e-05 -0.0053927255 -329.73031 0 Loop time of 0.390779 on 1 procs for 496 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.729132623 -329.730308165 -329.730308165 Force two-norm initial, final = 0.553361 9.01375e-06 Force max component initial, final = 0.534108 6.69821e-06 Final line search alpha, max atom move = 1 6.69821e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3196 | 0.3196 | 0.3196 | 0.0 | 81.79 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 6.08 Comm | 0.012182 | 0.012182 | 0.012182 | 0.0 | 3.12 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.11 Other | | 0.03473 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 604263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604263 -329.7693 -329.7693 -178.3787 51.294941 -16.368002 -570.06305 -329.7693 0 604300 -329.77134 -329.77134 -14.034387 -9.7602465 -15.355776 -16.987138 -329.77134 0 604400 -329.77141 -329.77141 -0.29052265 -1.5280086 -0.035937761 0.69237845 -329.77141 0 604500 -329.77141 -329.77141 0.14331322 0.53708064 0.20718497 -0.31432595 -329.77141 0 604600 -329.77141 -329.77141 -0.12949582 -0.088916518 -0.17855305 -0.12101789 -329.77141 0 604700 -329.77141 -329.77141 0.0030715732 0.0087874382 -0.0067324431 0.0071597246 -329.77141 0 604800 -329.77141 -329.77141 0.00042642763 0.0013881624 -0.00034320441 0.00023432494 -329.77141 0 604886 -329.77141 -329.77141 -5.89276e-07 -5.1748659e-05 -4.3583536e-05 9.3564367e-05 -329.77141 0 Loop time of 0.831016 on 1 procs for 623 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 = -329.769302017 -329.771410505 -329.771410505 Force two-norm initial, final = 0.734544 1.82068e-07 Force max component initial, final = 0.707939 1.16203e-07 Final line search alpha, max atom move = 1 1.16203e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69381 | 0.69381 | 0.69381 | 0.0 | 83.49 Neigh | 0.038449 | 0.038449 | 0.038449 | 0.0 | 4.63 Comm | 0.037562 | 0.037562 | 0.037562 | 0.0 | 4.52 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.08 Other | | 0.06039 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 604886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604886 -329.81939 -329.81939 -228.77554 50.493718 -24.921452 -711.8989 -329.81939 0 604900 -329.82239 -329.82239 17.064334 84.26705 1.5263516 -34.6004 -329.82239 0 605000 -329.82275 -329.82275 -0.4270528 -1.4044759 -0.43712818 0.56044564 -329.82275 0 605100 -329.82276 -329.82276 -0.56370647 -0.90684278 0.1297217 -0.91399833 -329.82276 0 605200 -329.82276 -329.82276 -0.19057742 0.5303178 -0.41696315 -0.68508692 -329.82276 0 605300 -329.82276 -329.82276 -0.0018858904 -0.001660411 0.004214146 -0.0082114063 -329.82276 0 605400 -329.82276 -329.82276 0.027191632 -0.0022851896 0.058009971 0.025850115 -329.82276 0 605453 -329.82276 -329.82276 -0.0012466339 -0.01625786 0.0075265738 0.0049913847 -329.82276 0 Loop time of 0.540107 on 1 procs for 567 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 = -329.819391647 -329.822755784 -329.822755784 Force two-norm initial, final = 0.915827 2.32361e-05 Force max component initial, final = 0.883933 2.01801e-05 Final line search alpha, max atom move = 1 2.01801e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43366 | 0.43366 | 0.43366 | 0.0 | 80.29 Neigh | 0.030895 | 0.030895 | 0.030895 | 0.0 | 5.72 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 2.96 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.11 Other | | 0.05879 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605453 -329.87994 -329.87994 -283.60282 34.90965 -36.182167 -849.53595 -329.87994 0 605500 -329.88467 -329.88467 32.995752 55.177804 4.0743762 39.735076 -329.88467 0 605600 -329.88485 -329.88485 6.1184402 6.4014405 3.4223249 8.5315551 -329.88485 0 605700 -329.88485 -329.88485 -1.4208469 -1.1116616 -1.5375524 -1.6133267 -329.88485 0 605800 -329.88485 -329.88485 -0.77378512 -0.75606438 -0.91037702 -0.65491396 -329.88485 0 605900 -329.88485 -329.88485 -0.10754273 0.024867925 -0.11750444 -0.22999168 -329.88485 0 606000 -329.88485 -329.88485 -0.090741565 -0.051928608 -0.098829746 -0.12146634 -329.88485 0 606100 -329.88485 -329.88485 -0.10259501 -0.18662824 -0.094645843 -0.02651096 -329.88485 0 606200 -329.88485 -329.88485 0.0040316332 0.0045045082 0.0039532241 0.0036371673 -329.88485 0 606300 -329.88485 -329.88485 -0.00014337795 -0.0001978345 -6.626362e-05 -0.00016603573 -329.88485 0 606400 -329.88485 -329.88485 -7.402196e-06 -1.29017e-05 -8.0267227e-06 -1.2781654e-06 -329.88485 0 606500 -329.88485 -329.88485 -2.4551697e-08 -2.4790924e-08 -2.1079628e-08 -2.7784538e-08 -329.88485 0 606557 -329.88485 -329.88485 -1.0124282e-08 -8.5513517e-09 -2.3585816e-09 -1.9462912e-08 -329.88485 0 Loop time of 1.08174 on 1 procs for 1104 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 = -329.879939025 -329.884851394 -329.884851394 Force two-norm initial, final = 1.0912 3.78529e-11 Force max component initial, final = 1.0546 2.4164e-11 Final line search alpha, max atom move = 1 2.4164e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92358 | 0.92358 | 0.92358 | 0.0 | 85.38 Neigh | 0.041646 | 0.041646 | 0.041646 | 0.0 | 3.85 Comm | 0.028005 | 0.028005 | 0.028005 | 0.0 | 2.59 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.11 Other | | 0.08716 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 606557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606557 -329.9512 -329.9512 -329.08676 23.116247 -45.170361 -965.20616 -329.9512 0 606600 -329.9575 -329.9575 21.091487 3.7079302 34.324742 25.24179 -329.9575 0 606700 -329.95774 -329.95774 -0.2486566 -0.39865485 -0.55041012 0.20309516 -329.95774 0 606800 -329.95774 -329.95774 -0.29556468 -0.60048399 -0.25076273 -0.035447321 -329.95774 0 606900 -329.95774 -329.95774 -0.21340894 -0.072498514 -0.54891338 -0.018814936 -329.95774 0 607000 -329.95774 -329.95774 -0.2010623 -0.20739129 -0.14039998 -0.25539563 -329.95774 0 607100 -329.95774 -329.95774 -0.15609784 -0.13663588 -0.33476145 0.0031038029 -329.95774 0 607200 -329.95774 -329.95774 -0.048560489 -0.013208674 -0.057098371 -0.075374421 -329.95774 0 607300 -329.95774 -329.95774 0.0043316173 -0.01795848 0.016449006 0.014504326 -329.95774 0 607362 -329.95774 -329.95774 0.011350783 0.012443711 0.011207153 0.010401485 -329.95774 0 Loop time of 0.939043 on 1 procs for 805 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 = -329.951201877 -329.957740241 -329.957740241 Force two-norm initial, final = 1.23957 3.02604e-05 Force max component initial, final = 1.19787 1.54361e-05 Final line search alpha, max atom move = 1 1.54361e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76192 | 0.76192 | 0.76192 | 0.0 | 81.14 Neigh | 0.051132 | 0.051132 | 0.051132 | 0.0 | 5.45 Comm | 0.038232 | 0.038232 | 0.038232 | 0.0 | 4.07 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.09 Other | | 0.08673 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 607362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607362 -330.03187 -330.03187 -354.0891 22.988468 -47.12796 -1038.1278 -330.03187 0 607400 -330.03948 -330.03948 8.8924954 14.003268 22.763603 -10.089385 -330.03948 0 607500 -330.03974 -330.03974 11.415433 8.8067789 8.5345596 16.90496 -330.03974 0 607600 -330.03976 -330.03976 0.71159744 0.10637092 1.3398748 0.68854664 -330.03976 0 607700 -330.03976 -330.03976 -0.13538323 -0.035159924 -0.30344934 -0.067540439 -330.03976 0 607800 -330.03976 -330.03976 0.013095383 -0.039097516 0.18650654 -0.10812288 -330.03976 0 607900 -330.03976 -330.03976 0.034929764 0.064165584 0.027750485 0.012873223 -330.03976 0 608000 -330.03976 -330.03976 -0.00095669693 0.0063228166 -0.012643685 0.0034507777 -330.03976 0 608100 -330.03976 -330.03976 0.00078185599 0.00058370262 0.002409301 -0.00064743562 -330.03976 0 608200 -330.03976 -330.03976 -8.6460266e-05 -9.2780978e-05 -9.3607833e-05 -7.2991985e-05 -330.03976 0 608300 -330.03976 -330.03976 1.5938621e-06 6.3940751e-06 -6.0857621e-06 4.4732733e-06 -330.03976 0 608400 -330.03976 -330.03976 -3.308491e-08 -2.6817318e-08 -3.4179666e-09 -6.9019444e-08 -330.03976 0 608416 -330.03976 -330.03976 5.0076825e-10 -2.0253063e-09 -6.7140587e-10 4.1990169e-09 -330.03976 0 Loop time of 1.00437 on 1 procs for 1054 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 = -330.031865182 -330.039759409 -330.039759409 Force two-norm initial, final = 1.33433 1.26762e-11 Force max component initial, final = 1.28797 5.21056e-12 Final line search alpha, max atom move = 1 5.21056e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8339 | 0.8339 | 0.8339 | 0.0 | 83.03 Neigh | 0.056943 | 0.056943 | 0.056943 | 0.0 | 5.67 Comm | 0.028143 | 0.028143 | 0.028143 | 0.0 | 2.80 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.11 Other | | 0.08409 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 128 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 : 608416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608416 -330.11835 -330.11835 -362.27516 17.671734 -43.929888 -1060.5673 -330.11835 0 608500 -330.12701 -330.12701 5.1008881 5.1164038 -3.5022971 13.688558 -330.12701 0 608600 -330.12708 -330.12708 0.15864623 -0.1454886 0.26681539 0.35461189 -330.12708 0 608700 -330.12708 -330.12708 0.41716173 0.16378006 1.0009876 0.086717477 -330.12708 0 608800 -330.12708 -330.12708 -0.028021354 -0.029356849 -0.028673485 -0.026033728 -330.12708 0 608900 -330.12708 -330.12708 4.8215023e-05 -1.1136735e-05 0.00024604943 -9.0267624e-05 -330.12708 0 609000 -330.12708 -330.12708 7.3541184e-07 8.0307955e-07 -2.1386925e-07 1.6170252e-06 -330.12708 0 609090 -330.12708 -330.12708 -4.5958789e-09 -2.4269144e-09 -5.0000923e-09 -6.3606299e-09 -330.12708 0 Loop time of 0.933205 on 1 procs for 674 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 = -330.118345358 -330.127081565 -330.127081565 Force two-norm initial, final = 1.36503 1.29596e-11 Force max component initial, final = 1.31539 7.89061e-12 Final line search alpha, max atom move = 1 7.89061e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75268 | 0.75268 | 0.75268 | 0.0 | 80.66 Neigh | 0.088959 | 0.088959 | 0.088959 | 0.0 | 9.53 Comm | 0.033213 | 0.033213 | 0.033213 | 0.0 | 3.56 Output | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.15 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.07 Other | | 0.05635 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609090 -330.20534 -330.20534 -360.66362 -9.7923786 -38.318279 -1033.8802 -330.20534 0 609100 -330.21246 -330.21246 75.52039 139.05964 -131.69169 219.19322 -330.21246 0 609200 -330.21419 -330.21419 -14.143083 15.366895 -7.1938951 -50.602249 -330.21419 0 609300 -330.21426 -330.21426 -1.3090358 -1.1856829 -1.147539 -1.5938855 -330.21426 0 609400 -330.21426 -330.21426 0.291378 0.21444286 0.39273703 0.26695411 -330.21426 0 609500 -330.21426 -330.21426 -0.0078337386 -0.021606609 -0.0083063832 0.0064117763 -330.21426 0 609600 -330.21426 -330.21426 4.0361271e-05 0.0015658073 0.00044513037 -0.0018898539 -330.21426 0 609700 -330.21426 -330.21426 -0.0014976231 -0.00062617822 -0.0016967561 -0.002169935 -330.21426 0 609764 -330.21426 -330.21426 -0.00012403044 -6.4618364e-05 -0.0002085881 -9.8884862e-05 -330.21426 0 Loop time of 0.568302 on 1 procs for 674 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 = -330.20533588 -330.214257751 -330.214257751 Force two-norm initial, final = 1.33285 5.18671e-07 Force max component initial, final = 1.28188 2.58547e-07 Final line search alpha, max atom move = 1 2.58547e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45185 | 0.45185 | 0.45185 | 0.0 | 79.51 Neigh | 0.050052 | 0.050052 | 0.050052 | 0.0 | 8.81 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 3.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.11 Other | | 0.04785 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 132 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 : 609764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609764 -330.28649 -330.28649 -344.80539 -56.088089 -27.848078 -950.48 -330.28649 0 609800 -330.29435 -330.29435 19.24043 -12.654351 -32.554414 102.93006 -330.29435 0 609900 -330.29468 -330.29468 -1.9145753 -1.7810418 -2.8760266 -1.0866576 -330.29468 0 610000 -330.29469 -330.29469 1.8121725 1.8575689 4.0730987 -0.49415002 -330.29469 0 610100 -330.29469 -330.29469 0.10799632 0.71622618 -0.98701999 0.59478277 -330.29469 0 610200 -330.29469 -330.29469 -0.00017236017 -0.0016102238 -0.0015895356 0.0026826789 -330.29469 0 610206 -330.29469 -330.29469 -0.00016682172 0.0013270707 -0.0020249674 0.00019743162 -330.29469 0 Loop time of 0.362502 on 1 procs for 442 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.286493628 -330.294693957 -330.294693957 Force two-norm initial, final = 1.22901 1.00243e-05 Force max component initial, final = 1.17811 2.50915e-06 Final line search alpha, max atom move = 1 2.50915e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2863 | 0.2863 | 0.2863 | 0.0 | 78.98 Neigh | 0.032271 | 0.032271 | 0.032271 | 0.0 | 8.90 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 3.30 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.11 Other | | 0.0315 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 610206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610206 -330.35455 -330.35455 -296.91396 -100.91777 -5.3304184 -784.49368 -330.35455 0 610300 -330.36074 -330.36074 40.413856 19.708221 69.258953 32.274393 -330.36074 0 610400 -330.36078 -330.36078 -3.4560726 -1.3409669 -5.9185771 -3.1086737 -330.36078 0 610500 -330.36078 -330.36078 0.59920238 -0.83644862 1.6534216 0.98063423 -330.36078 0 610600 -330.36078 -330.36078 -1.5072039 -0.85798344 -1.411662 -2.2519662 -330.36078 0 610700 -330.36078 -330.36078 0.025256822 0.022938812 0.028132069 0.024699585 -330.36078 0 610800 -330.36078 -330.36078 9.5487742e-05 0.00026782186 -7.681329e-05 9.5454654e-05 -330.36078 0 610900 -330.36078 -330.36078 2.6080778e-08 2.1793225e-08 9.1709538e-08 -3.526043e-08 -330.36078 0 610973 -330.36078 -330.36078 2.0646815e-07 1.1742429e-07 2.1555447e-07 2.8642568e-07 -330.36078 0 Loop time of 0.666284 on 1 procs for 767 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 = -330.35454803 -330.360777202 -330.360777202 Force two-norm initial, final = 1.02163 4.679e-10 Force max component initial, final = 0.972084 3.5499e-10 Final line search alpha, max atom move = 1 3.5499e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.538 | 0.538 | 0.538 | 0.0 | 80.75 Neigh | 0.045476 | 0.045476 | 0.045476 | 0.0 | 6.83 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 3.59 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.11 Other | | 0.05802 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 116 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 : 610973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610973 -330.40188 -330.40188 -196.50626 -119.23783 33.646865 -503.92782 -330.40188 0 611000 -330.40468 -330.40468 6.7424223 20.084933 12.246358 -12.104024 -330.40468 0 611100 -330.4049 -330.4049 -11.715087 15.980016 -19.648334 -31.476941 -330.4049 0 611200 -330.40491 -330.40491 1.6168668 0.41622555 1.4946324 2.9397423 -330.40491 0 611300 -330.40491 -330.40491 1.0626768 0.3190314 0.09867208 2.770327 -330.40491 0 611400 -330.40491 -330.40491 0.051179977 0.071881019 -0.43433537 0.51599428 -330.40491 0 611500 -330.40491 -330.40491 0.0068645963 0.23633832 0.0018728797 -0.21761741 -330.40491 0 611600 -330.40491 -330.40491 0.0089126833 -0.0064501295 -0.06544574 0.098633919 -330.40491 0 611700 -330.40491 -330.40491 0.013572994 0.019205823 0.030796646 -0.009283487 -330.40491 0 611800 -330.40491 -330.40491 5.130086e-06 -9.0659804e-06 -3.4893628e-06 2.7945601e-05 -330.40491 0 611881 -330.40491 -330.40491 -7.538989e-08 -1.879569e-06 -1.0050327e-06 2.658432e-06 -330.40491 0 Loop time of 0.733106 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 = -330.401875728 -330.404910771 -330.404910771 Force two-norm initial, final = 0.67082 5.38062e-09 Force max component initial, final = 0.624263 3.29374e-09 Final line search alpha, max atom move = 1 3.29374e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59953 | 0.59953 | 0.59953 | 0.0 | 81.78 Neigh | 0.043311 | 0.043311 | 0.043311 | 0.0 | 5.91 Comm | 0.022987 | 0.022987 | 0.022987 | 0.0 | 3.14 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.11 Other | | 0.06631 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 611881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611881 -330.42289 -330.42289 -47.549305 -105.5303 86.94785 -124.06547 -330.42289 0 611900 -330.42322 -330.42322 61.578819 105.50127 13.035707 66.199485 -330.42322 0 612000 -330.42327 -330.42327 -0.864961 -0.78842844 -0.66272817 -1.1437264 -330.42327 0 612100 -330.42327 -330.42327 -2.2083747 -2.084133 -2.3897353 -2.1512558 -330.42327 0 612200 -330.42327 -330.42327 1.4341162 -0.46065648 2.1456596 2.6173454 -330.42327 0 612300 -330.42327 -330.42327 -0.1031107 0.16602172 0.16848866 -0.64384249 -330.42327 0 612400 -330.42327 -330.42327 -0.011124898 -0.043885897 -0.035465312 0.045976515 -330.42327 0 612500 -330.42327 -330.42327 0.085623854 0.080080602 0.10569322 0.07109774 -330.42327 0 612600 -330.42327 -330.42327 -0.00069686436 -0.030386158 -0.0099988188 0.038294383 -330.42327 0 612642 -330.42327 -330.42327 6.2912087e-05 -0.0007046983 0.00069101318 0.00020242138 -330.42327 0 Loop time of 0.611022 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 = -330.422889279 -330.42327253 -330.42327253 Force two-norm initial, final = 0.238303 2.22988e-06 Force max component initial, final = 0.153662 8.72851e-07 Final line search alpha, max atom move = 1 8.72851e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51717 | 0.51717 | 0.51717 | 0.0 | 84.64 Neigh | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.81 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 2.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.12 Other | | 0.0576 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 612642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612642 -330.41568 -330.41568 118.92058 -94.774972 155.59697 295.93975 -330.41568 0 612700 -330.41649 -330.41649 -2.4269652 -4.8713392 -1.8600397 -0.54951683 -330.41649 0 612800 -330.4165 -330.4165 0.75722842 0.648295 -1.6453137 3.268704 -330.4165 0 612900 -330.4165 -330.4165 -0.44281255 -0.58934129 -0.59747439 -0.14162197 -330.4165 0 613000 -330.4165 -330.4165 -0.033198708 -0.001790522 -0.0019636695 -0.095841933 -330.4165 0 613100 -330.4165 -330.4165 -0.018041731 -0.080255243 -0.058590367 0.084720418 -330.4165 0 613200 -330.4165 -330.4165 -0.1456186 -0.44491389 -0.11370511 0.12176322 -330.4165 0 613300 -330.4165 -330.4165 -0.0448741 -0.062163742 -0.065142724 -0.0073158339 -330.4165 0 613400 -330.4165 -330.4165 -2.6971217e-05 0.00047176118 -0.00067719205 0.00012451722 -330.4165 0 613500 -330.4165 -330.4165 -3.3370338e-05 -4.8481734e-05 -4.8210389e-05 -3.4188914e-06 -330.4165 0 613600 -330.4165 -330.4165 -2.6216718e-07 -6.1267477e-07 -3.8093798e-08 -1.3573298e-07 -330.4165 0 613680 -330.4165 -330.4165 -8.3502718e-09 -8.5156615e-09 -8.2033506e-09 -8.3318032e-09 -330.4165 0 Loop time of 0.78934 on 1 procs for 1038 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415677267 -330.416504987 -330.416504987 Force two-norm initial, final = 0.44474 1.97801e-11 Force max component initial, final = 0.366519 1.05499e-11 Final line search alpha, max atom move = 1 1.05499e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67126 | 0.67126 | 0.67126 | 0.0 | 85.04 Neigh | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.65 Comm | 0.023459 | 0.023459 | 0.023459 | 0.0 | 2.97 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.12 Other | | 0.07257 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 613680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613680 -330.3859 -330.3859 210.53955 -116.50366 193.90974 554.21259 -330.3859 0 613700 -330.38817 -330.38817 1.6473699 -20.259547 20.909236 4.2924203 -330.38817 0 613800 -330.38837 -330.38837 6.9086314 15.02424 3.9761995 1.7254544 -330.38837 0 613900 -330.38837 -330.38837 0.43495279 1.0754154 0.63153273 -0.40208977 -330.38837 0 614000 -330.38837 -330.38837 0.33661909 -0.36550803 -0.11295502 1.4883203 -330.38837 0 614100 -330.38837 -330.38837 0.0037967663 -0.053758137 0.027697355 0.037451081 -330.38837 0 614200 -330.38837 -330.38837 0.017376219 0.029010531 0.013549692 0.0095684345 -330.38837 0 614300 -330.38837 -330.38837 0.0001027489 0.0010884021 0.00035282769 -0.0011329831 -330.38837 0 614400 -330.38837 -330.38837 0.0001823393 -2.7294751e-05 0.00019934485 0.00037496781 -330.38837 0 614500 -330.38837 -330.38837 7.4861108e-10 -1.9490651e-07 -2.0471816e-07 4.018705e-07 -330.38837 0 614539 -330.38837 -330.38837 -5.9411433e-09 1.277183e-09 -2.4467571e-08 5.3669585e-09 -330.38837 0 Loop time of 0.641733 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385903606 -330.388368524 -330.388368524 Force two-norm initial, final = 0.768821 3.14877e-11 Force max component initial, final = 0.68645 3.03055e-11 Final line search alpha, max atom move = 1 3.03055e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54035 | 0.54035 | 0.54035 | 0.0 | 84.20 Neigh | 0.023326 | 0.023326 | 0.023326 | 0.0 | 3.63 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 3.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.12 Other | | 0.05791 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 614539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614539 -330.34221 -330.34221 245.35835 -140.16968 202.16706 674.07767 -330.34221 0 614600 -330.34563 -330.34563 -0.211247 -1.194374 -1.5874265 2.1480595 -330.34563 0 614700 -330.34567 -330.34567 -0.98360759 -0.65164824 -0.81834965 -1.4808249 -330.34567 0 614800 -330.34567 -330.34567 0.091463273 -0.23442237 -0.89410432 1.4029165 -330.34567 0 614900 -330.34567 -330.34567 -0.48266162 -0.31320901 0.29689985 -1.4316757 -330.34567 0 615000 -330.34567 -330.34567 -0.0066298442 -0.0074996796 -0.0063365253 -0.0060533278 -330.34567 0 615100 -330.34567 -330.34567 0.00017914758 0.00015940607 0.0001725934 0.00020544326 -330.34567 0 615108 -330.34567 -330.34567 -4.9877541e-06 -5.5750188e-06 -3.2594009e-06 -6.1288426e-06 -330.34567 0 Loop time of 0.465157 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 = -330.342213479 -330.345672656 -330.345672656 Force two-norm initial, final = 0.922536 1.83687e-08 Force max component initial, final = 0.835035 7.59102e-09 Final line search alpha, max atom move = 1 7.59102e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37843 | 0.37843 | 0.37843 | 0.0 | 81.36 Neigh | 0.029535 | 0.029535 | 0.029535 | 0.0 | 6.35 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 3.14 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.04195 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 615108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615108 -330.29168 -330.29168 249.89505 -149.97438 192.9687 706.69084 -330.29168 0 615200 -330.29534 -330.29534 1.852904 0.98875356 1.6208895 2.9490689 -330.29534 0 615300 -330.29535 -330.29535 1.1527389 0.55897237 1.4275111 1.4717331 -330.29535 0 615400 -330.29535 -330.29535 0.42552532 0.54811865 0.37332415 0.35513315 -330.29535 0 615500 -330.29535 -330.29535 -0.14498593 -0.14980227 -0.12857189 -0.15658364 -330.29535 0 615600 -330.29535 -330.29535 0.0084389711 0.005889654 0.011289091 0.0081381681 -330.29535 0 615700 -330.29535 -330.29535 0.00029505492 0.00015212654 0.0003785808 0.00035445741 -330.29535 0 615800 -330.29535 -330.29535 1.9616606e-05 2.4397367e-05 1.2363134e-05 2.2089318e-05 -330.29535 0 615900 -330.29535 -330.29535 4.2259156e-08 1.4895659e-07 -4.0539134e-08 1.8360012e-08 -330.29535 0 616000 -330.29535 -330.29535 -6.8427161e-09 -1.9239202e-08 1.259708e-08 -1.3886026e-08 -330.29535 0 616027 -330.29535 -330.29535 1.7648638e-09 3.1177221e-09 3.1129289e-09 -9.3605969e-10 -330.29535 0 Loop time of 0.777043 on 1 procs for 919 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 = -330.291684544 -330.295354167 -330.295354167 Force two-norm initial, final = 0.96149 1.16179e-11 Force max component initial, final = 0.875578 3.86454e-12 Final line search alpha, max atom move = 1 3.86454e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65119 | 0.65119 | 0.65119 | 0.0 | 83.80 Neigh | 0.037571 | 0.037571 | 0.037571 | 0.0 | 4.84 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 2.68 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.10 Other | | 0.06653 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 616027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616027 -330.24 -330.24 238.18084 -139.5499 174.17295 679.91946 -330.24 0 616100 -330.24328 -330.24328 -25.403653 -51.260025 -18.568915 -6.3820185 -330.24328 0 616200 -330.2433 -330.2433 -1.402592 -0.011284929 -4.3066394 0.11014826 -330.2433 0 616300 -330.2433 -330.2433 -1.6935621 -0.091881331 -2.2137609 -2.7750442 -330.2433 0 616400 -330.2433 -330.2433 2.2773509 1.8076168 4.6784934 0.34594248 -330.2433 0 616500 -330.2433 -330.2433 0.0033035963 -0.0011005815 -0.0033030129 0.014314383 -330.2433 0 616600 -330.2433 -330.2433 -0.0078899234 -0.015518974 -0.010418064 0.0022672677 -330.2433 0 616700 -330.2433 -330.2433 3.3829794e-05 0.00039254036 -0.00012036494 -0.00017068603 -330.2433 0 616752 -330.2433 -330.2433 -0.0014039529 -0.0014660755 -0.0014832399 -0.0012625434 -330.2433 0 Loop time of 0.762366 on 1 procs for 725 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 = -330.239995928 -330.243304443 -330.243304443 Force two-norm initial, final = 0.920114 3.02739e-06 Force max component initial, final = 0.842548 1.83815e-06 Final line search alpha, max atom move = 1 1.83815e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66405 | 0.66405 | 0.66405 | 0.0 | 87.10 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 3.49 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 2.31 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.05321 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 616752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616752 -330.19162 -330.19162 218.01867 -107.89421 150.52956 611.42067 -330.19162 0 616800 -330.19417 -330.19417 0.74637338 4.9288958 5.3824513 -8.072227 -330.19417 0 616900 -330.19424 -330.19424 -5.3165567 -3.0253478 -7.152116 -5.7722063 -330.19424 0 617000 -330.19424 -330.19424 0.37336406 -0.069900671 0.67784852 0.51214434 -330.19424 0 617100 -330.19424 -330.19424 0.048529942 0.052984104 0.066647749 0.025957974 -330.19424 0 617200 -330.19424 -330.19424 0.0027057904 0.0051229427 0.0022018373 0.00079259099 -330.19424 0 617300 -330.19424 -330.19424 -0.00011407975 -0.00081811623 -0.00066492398 0.001140801 -330.19424 0 617326 -330.19424 -330.19424 -6.2259891e-05 -0.00027691538 0.00011665909 -2.6523383e-05 -330.19424 0 Loop time of 0.961646 on 1 procs for 574 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 = -330.191615026 -330.194244417 -330.194244417 Force two-norm initial, final = 0.821546 3.75354e-07 Force max component initial, final = 0.757788 3.43319e-07 Final line search alpha, max atom move = 1 3.43319e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84552 | 0.84552 | 0.84552 | 0.0 | 87.92 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 2.74 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 1.58 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.07387 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 617326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617326 -330.14995 -330.14995 190.4462 -64.615108 123.12418 512.82952 -330.14995 0 617400 -330.15176 -330.15176 2.8393889 6.0089877 0.4562576 2.0529214 -330.15176 0 617500 -330.15178 -330.15178 1.6209471 1.7152946 1.9711642 1.1763826 -330.15178 0 617600 -330.15178 -330.15178 0.1074396 0.031658336 0.14977694 0.14088352 -330.15178 0 617700 -330.15178 -330.15178 1.1258223 0.9349476 1.3547695 1.0877497 -330.15178 0 617800 -330.15178 -330.15178 0.0012301783 0.012950135 -0.009050384 -0.00020921629 -330.15178 0 617900 -330.15178 -330.15178 0.00041530453 -0.00022149283 0.00059122905 0.00087617738 -330.15178 0 618000 -330.15178 -330.15178 3.3163519e-05 6.3501458e-05 4.6945116e-06 3.1294587e-05 -330.15178 0 618046 -330.15178 -330.15178 -4.1811551e-08 -1.6578482e-06 1.056693e-06 4.757205e-07 -330.15178 0 Loop time of 1.1443 on 1 procs for 720 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 = -330.149948509 -330.15178305 -330.15178305 Force two-norm initial, final = 0.683535 7.90093e-09 Force max component initial, final = 0.635694 2.05555e-09 Final line search alpha, max atom move = 1 2.05555e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99868 | 0.99868 | 0.99868 | 0.0 | 87.27 Neigh | 0.023101 | 0.023101 | 0.023101 | 0.0 | 2.02 Comm | 0.040884 | 0.040884 | 0.040884 | 0.0 | 3.57 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.08082 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 618046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618046 -330.1173 -330.1173 152.80607 -25.237022 91.40611 392.24912 -330.1173 0 618100 -330.11835 -330.11835 -39.574633 -30.078778 -50.947875 -37.697247 -330.11835 0 618200 -330.11837 -330.11837 -1.0178007 -3.6636015 0.43195573 0.17824379 -330.11837 0 618300 -330.11837 -330.11837 -0.30395929 -1.0958299 0.39380887 -0.20985678 -330.11837 0 618400 -330.11837 -330.11837 -0.47365102 -0.46001258 -0.54053647 -0.42040402 -330.11837 0 618500 -330.11837 -330.11837 -0.0027291632 0.0033060041 -0.005374825 -0.0061186686 -330.11837 0 618600 -330.11837 -330.11837 -0.00020126593 0.00027522291 -0.0012634472 0.00038442647 -330.11837 0 618608 -330.11837 -330.11837 -0.00096595338 -0.00036194139 0.0020763998 -0.0046123186 -330.11837 0 Loop time of 0.793216 on 1 procs for 562 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 = -330.117295976 -330.11837005 -330.11837005 Force two-norm initial, final = 0.51932 6.44389e-06 Force max component initial, final = 0.486293 5.71791e-06 Final line search alpha, max atom move = 1 5.71791e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60756 | 0.60756 | 0.60756 | 0.0 | 76.60 Neigh | 0.062969 | 0.062969 | 0.062969 | 0.0 | 7.94 Comm | 0.041832 | 0.041832 | 0.041832 | 0.0 | 5.27 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.07 Other | | 0.08022 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618608 -330.09504 -330.09504 105.25142 1.3814348 57.096774 257.27606 -330.09504 0 618700 -330.09551 -330.09551 0.6436051 1.0379797 1.1018058 -0.2089702 -330.09551 0 618800 -330.09551 -330.09551 -0.0063792614 0.13030357 -0.21420156 0.064760206 -330.09551 0 618900 -330.09551 -330.09551 0.20432519 0.05842699 0.2984646 0.25608398 -330.09551 0 619000 -330.09551 -330.09551 0.021020483 0.021635196 0.020769567 0.020656685 -330.09551 0 619099 -330.09551 -330.09551 -0.00098372067 -0.0020304717 -0.0003429668 -0.00057772347 -330.09551 0 Loop time of 0.505153 on 1 procs for 491 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 = -330.095043103 -330.095510918 -330.095510918 Force two-norm initial, final = 0.339253 5.65151e-06 Force max component initial, final = 0.318997 2.51783e-06 Final line search alpha, max atom move = 1 2.51783e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41916 | 0.41916 | 0.41916 | 0.0 | 82.98 Neigh | 0.013671 | 0.013671 | 0.013671 | 0.0 | 2.71 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 4.34 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.10 Other | | 0.04984 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619099 -330.08402 -330.08402 47.352071 6.6285933 22.623842 112.80378 -330.08402 0 619100 -330.08402 -330.08402 -33.023546 -52.706068 -44.042786 -2.3217828 -330.08402 0 619200 -330.08412 -330.08412 0.63788813 0.63710923 -0.034296308 1.3108515 -330.08412 0 619300 -330.08412 -330.08412 0.79510698 0.37369991 1.0128963 0.99872473 -330.08412 0 619400 -330.08412 -330.08412 -0.33656714 -0.3293212 -0.3136076 -0.36677261 -330.08412 0 619500 -330.08412 -330.08412 0.10690962 0.11573005 0.22139952 -0.016400706 -330.08412 0 619600 -330.08412 -330.08412 0.019838929 0.022102316 0.020042199 0.017372272 -330.08412 0 619700 -330.08412 -330.08412 5.8536831e-05 0.00015682488 -0.00089351382 0.00091229943 -330.08412 0 619800 -330.08412 -330.08412 7.3378772e-06 -1.5746109e-05 6.2447245e-06 3.1515016e-05 -330.08412 0 619810 -330.08412 -330.08412 6.5038729e-06 6.5577709e-06 6.3326608e-06 6.621187e-06 -330.08412 0 Loop time of 0.814295 on 1 procs for 711 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 = -330.084018601 -330.084116145 -330.084116145 Force two-norm initial, final = 0.148699 1.4904e-08 Force max component initial, final = 0.139878 8.21027e-09 Final line search alpha, max atom move = 1 8.21027e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67888 | 0.67888 | 0.67888 | 0.0 | 83.37 Neigh | 0.007509 | 0.007509 | 0.007509 | 0.0 | 0.92 Comm | 0.027736 | 0.027736 | 0.027736 | 0.0 | 3.41 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.08 Other | | 0.09935 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619810 -330.08455 -330.08455 -18.33308 -7.744441 -11.281376 -35.973423 -330.08455 0 619900 -330.08457 -330.08457 -0.10329057 0.020479174 0.98086531 -1.3112162 -330.08457 0 620000 -330.08457 -330.08457 -0.0067178335 -0.23311319 -0.044548303 0.25750799 -330.08457 0 620100 -330.08457 -330.08457 0.013133029 0.015384602 0.033809462 -0.009794976 -330.08457 0 620200 -330.08457 -330.08457 -0.00015280778 -0.00014195655 -0.0001629219 -0.00015354489 -330.08457 0 620300 -330.08457 -330.08457 -2.4912774e-07 -3.2871132e-07 -2.0863313e-07 -2.1003876e-07 -330.08457 0 620303 -330.08457 -330.08457 5.5547216e-08 8.4953182e-08 4.9039421e-08 3.2649044e-08 -330.08457 0 Loop time of 0.433433 on 1 procs for 493 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 = -330.084545591 -330.084568974 -330.084568974 Force two-norm initial, final = 0.0520311 1.37083e-10 Force max component initial, final = 0.0446091 1.05346e-10 Final line search alpha, max atom move = 1 1.05346e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38022 | 0.38022 | 0.38022 | 0.0 | 87.72 Neigh | 0.0046952 | 0.0046952 | 0.0046952 | 0.0 | 1.08 Comm | 0.01115 | 0.01115 | 0.01115 | 0.0 | 2.57 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.03676 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 620303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620303 -330.09651 -330.09651 -79.352647 -14.297304 -44.384666 -179.37597 -330.09651 0 620400 -330.09677 -330.09677 -2.0059931 -2.6035776 0.14423656 -3.5586384 -330.09677 0 620500 -330.09677 -330.09677 -1.9407244 -1.4360167 -3.4718134 -0.91434313 -330.09677 0 620600 -330.09677 -330.09677 -0.56863776 -1.2014544 -0.043868194 -0.4605907 -330.09677 0 620700 -330.09677 -330.09677 -0.54301963 -0.85466803 0.056294347 -0.8306852 -330.09677 0 620800 -330.09677 -330.09677 0.017784872 0.022426931 0.020409464 0.010518222 -330.09677 0 620900 -330.09677 -330.09677 3.1330049e-05 -0.00036519319 -2.6400257e-05 0.00048558359 -330.09677 0 621000 -330.09677 -330.09677 -2.4751495e-05 -2.4345096e-05 -2.3516745e-05 -2.6392644e-05 -330.09677 0 621100 -330.09677 -330.09677 -2.9353171e-07 -1.9272032e-07 -4.3005842e-07 -2.578164e-07 -330.09677 0 621168 -330.09677 -330.09677 1.0223945e-08 3.1380709e-08 6.2695798e-10 -1.3358315e-09 -330.09677 0 Loop time of 0.742454 on 1 procs for 865 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 = -330.09651251 -330.096770938 -330.096770938 Force two-norm initial, final = 0.239403 4.16985e-11 Force max component initial, final = 0.222433 3.89107e-11 Final line search alpha, max atom move = 1 3.89107e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64682 | 0.64682 | 0.64682 | 0.0 | 87.12 Neigh | 0.0094748 | 0.0094748 | 0.0094748 | 0.0 | 1.28 Comm | 0.02006 | 0.02006 | 0.02006 | 0.0 | 2.70 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.12 Other | | 0.0651 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621168 -330.11941 -330.11941 -129.27076 0.99841128 -76.567771 -312.24292 -330.11941 0 621200 -330.12013 -330.12013 13.255185 -1.5418624 10.113669 31.193748 -330.12013 0 621300 -330.12017 -330.12017 -0.9119717 -1.3945807 -0.72183706 -0.61949734 -330.12017 0 621400 -330.12017 -330.12017 -0.14735007 -0.0095906083 -0.26369912 -0.16876048 -330.12017 0 621500 -330.12017 -330.12017 -0.1509587 -0.18544117 -0.22677631 -0.040658613 -330.12017 0 621600 -330.12017 -330.12017 0.0040816125 -0.0098964171 0.0083587244 0.01378253 -330.12017 0 621700 -330.12017 -330.12017 0.0049798479 0.0050696047 0.0050185139 0.0048514252 -330.12017 0 621800 -330.12017 -330.12017 0.0031365536 0.0025875804 0.0032307736 0.0035913068 -330.12017 0 621826 -330.12017 -330.12017 0.00015757383 0.00036117076 0.0002288415 -0.00011729075 -330.12017 0 Loop time of 0.920132 on 1 procs for 658 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 = -330.119412563 -330.120166967 -330.120166967 Force two-norm initial, final = 0.414292 1.24416e-06 Force max component initial, final = 0.387167 4.47775e-07 Final line search alpha, max atom move = 1 4.47775e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76123 | 0.76123 | 0.76123 | 0.0 | 82.73 Neigh | 0.017558 | 0.017558 | 0.017558 | 0.0 | 1.91 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 4.18 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.07 Other | | 0.1021 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621826 -330.15233 -330.15233 -170.02118 30.272948 -106.53207 -433.80442 -330.15233 0 621900 -330.15375 -330.15375 -10.716368 5.9279341 -29.918457 -8.1585823 -330.15375 0 622000 -330.15378 -330.15378 -0.59473674 -0.41434372 -0.37177273 -0.99809378 -330.15378 0 622100 -330.15378 -330.15378 -0.2276709 -0.0074179706 -0.455815 -0.21977974 -330.15378 0 622200 -330.15378 -330.15378 0.00044745515 0.020993693 -0.015941228 -0.0037101002 -330.15378 0 622300 -330.15378 -330.15378 -0.00036423347 -0.0031706572 0.0040091988 -0.001931242 -330.15378 0 622400 -330.15378 -330.15378 -1.8402762e-06 -1.1958831e-05 8.0883678e-06 -1.650365e-06 -330.15378 0 622495 -330.15378 -330.15378 4.2323679e-07 5.0065719e-07 3.72621e-07 3.9643217e-07 -330.15378 0 Loop time of 0.532602 on 1 procs for 669 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 = -330.15232958 -330.153779535 -330.153779535 Force two-norm initial, final = 0.576046 9.31509e-10 Force max component initial, final = 0.537839 6.2059e-10 Final line search alpha, max atom move = 1 6.2059e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45528 | 0.45528 | 0.45528 | 0.0 | 85.48 Neigh | 0.015988 | 0.015988 | 0.015988 | 0.0 | 3.00 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 2.83 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.10 Other | | 0.04555 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 622495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622495 -330.19375 -330.19375 -201.72474 66.847818 -132.24745 -539.7746 -330.19375 0 622500 -330.19517 -330.19517 -30.004624 -429.95589 410.97522 -71.033203 -330.19517 0 622600 -330.196 -330.196 -8.189792 -6.0353696 -8.4858014 -10.048205 -330.196 0 622700 -330.19601 -330.19601 -0.13859436 -1.1248537 -0.39406254 1.1031332 -330.19601 0 622800 -330.19601 -330.19601 -0.36381291 0.52877591 -0.56440986 -1.0558048 -330.19601 0 622900 -330.19601 -330.19601 0.041181089 0.034091409 0.06473463 0.02471723 -330.19601 0 623000 -330.19601 -330.19601 -0.0039725338 0.00061357909 -0.002511658 -0.010019523 -330.19601 0 623100 -330.19601 -330.19601 -7.7173895e-06 -2.686412e-05 -6.282137e-05 6.6533322e-05 -330.19601 0 623200 -330.19601 -330.19601 -3.8894034e-08 2.3753328e-08 -1.0335878e-07 -3.707665e-08 -330.19601 0 623294 -330.19601 -330.19601 8.2735294e-09 -1.2120933e-07 -5.0662359e-08 1.9669227e-07 -330.19601 0 Loop time of 0.614995 on 1 procs for 799 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 = -330.193753298 -330.196009632 -330.196009632 Force two-norm initial, final = 0.719112 2.9469e-10 Force max component initial, final = 0.669128 2.43853e-10 Final line search alpha, max atom move = 1 2.43853e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51053 | 0.51053 | 0.51053 | 0.0 | 83.01 Neigh | 0.031939 | 0.031939 | 0.031939 | 0.0 | 5.19 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 3.02 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.11 Other | | 0.05315 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 623294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623294 -330.24122 -330.24122 -224.99023 100.78058 -153.96673 -621.78456 -330.24122 0 623300 -330.24352 -330.24352 234.48097 230.2449 245.91627 227.28175 -330.24352 0 623400 -330.24423 -330.24423 9.6746691 12.157414 11.614691 5.2519025 -330.24423 0 623500 -330.24426 -330.24426 -0.98494457 -1.3326186 0.1651911 -1.7874063 -330.24426 0 623600 -330.24426 -330.24426 -0.55135036 -0.62748526 0.29050204 -1.3170679 -330.24426 0 623700 -330.24426 -330.24426 -0.073664116 -0.24129455 -0.28987172 0.31017392 -330.24426 0 623795 -330.24426 -330.24426 0.015953532 0.015875666 0.018984639 0.013000291 -330.24426 0 Loop time of 0.508379 on 1 procs for 501 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 = -330.241220317 -330.244257916 -330.244257916 Force two-norm initial, final = 0.832023 4.40058e-05 Force max component initial, final = 0.770662 2.35272e-05 Final line search alpha, max atom move = 1 2.35272e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36201 | 0.36201 | 0.36201 | 0.0 | 71.21 Neigh | 0.078221 | 0.078221 | 0.078221 | 0.0 | 15.39 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 2.50 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.09 Other | | 0.05486 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 623795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623795 -330.29116 -330.29116 -238.9249 121.5394 -172.4822 -665.8319 -330.29116 0 623800 -330.29326 -330.29326 -70.050622 -524.28409 556.89806 -242.76584 -330.29326 0 623900 -330.29472 -330.29472 3.2393164 4.9501263 3.9103544 0.85746844 -330.29472 0 624000 -330.29474 -330.29474 1.3457604 -0.12469074 1.2821234 2.8798484 -330.29474 0 624100 -330.29474 -330.29474 0.55130345 0.13182988 1.0269079 0.49517252 -330.29474 0 624200 -330.29475 -330.29475 0.11865814 0.33114044 -0.10040101 0.12523501 -330.29475 0 624300 -330.29475 -330.29475 0.00039216388 0.00053817342 0.00029862684 0.00033969137 -330.29475 0 624400 -330.29475 -330.29475 6.3406405e-07 8.2300204e-06 6.9134267e-06 -1.3241255e-05 -330.29475 0 624500 -330.29475 -330.29475 -1.932863e-08 -1.9104338e-08 -2.0428526e-08 -1.8453026e-08 -330.29475 0 624553 -330.29475 -330.29475 -4.5893827e-09 4.2470435e-08 7.1714523e-08 -1.2795311e-07 -330.29475 0 Loop time of 0.693503 on 1 procs for 758 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 = -330.291159662 -330.29474501 -330.29474501 Force two-norm initial, final = 0.895593 2.00412e-10 Force max component initial, final = 0.825102 1.58588e-10 Final line search alpha, max atom move = 1 1.58588e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58205 | 0.58205 | 0.58205 | 0.0 | 83.93 Neigh | 0.026747 | 0.026747 | 0.026747 | 0.0 | 3.86 Comm | 0.018123 | 0.018123 | 0.018123 | 0.0 | 2.61 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.06574 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624553 -330.33861 -330.33861 -236.51765 128.44475 -185.54668 -652.45103 -330.33861 0 624600 -330.34211 -330.34211 -8.7336324 6.5629628 -7.9695312 -24.794329 -330.34211 0 624700 -330.34223 -330.34223 0.20366997 1.3389263 -0.19159683 -0.53631953 -330.34223 0 624800 -330.34223 -330.34223 -0.28944489 0.19035726 -1.4615113 0.40281935 -330.34223 0 624900 -330.34223 -330.34223 -0.83826591 -1.2934612 -0.45875815 -0.76257838 -330.34223 0 624962 -330.34223 -330.34223 0.018944381 0.0046322699 0.030397963 0.02180291 -330.34223 0 Loop time of 0.725028 on 1 procs for 409 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 = -330.33860893 -330.34223044 -330.34223044 Force two-norm initial, final = 0.885096 7.03603e-05 Force max component initial, final = 0.808362 3.76589e-05 Final line search alpha, max atom move = 1 3.76589e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55514 | 0.55514 | 0.55514 | 0.0 | 76.57 Neigh | 0.079024 | 0.079024 | 0.079024 | 0.0 | 10.90 Comm | 0.028122 | 0.028122 | 0.028122 | 0.0 | 3.88 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.06 Other | | 0.06224 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 107 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 : 624962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624962 -330.37688 -330.37688 -207.50641 125.97042 -187.64688 -560.84276 -330.37688 0 625000 -330.37959 -330.37959 -5.4237745 20.279471 -12.419314 -24.131481 -330.37959 0 625100 -330.37978 -330.37978 6.0302924 13.743087 -4.5483566 8.8961465 -330.37978 0 625200 -330.37979 -330.37979 -0.87656788 0.52184894 -1.8410859 -1.3104666 -330.37979 0 625300 -330.37979 -330.37979 -0.90043565 -1.2651646 -1.7408007 0.3046584 -330.37979 0 625400 -330.37979 -330.37979 -0.0064228534 -0.13573889 0.025285691 0.091184642 -330.37979 0 625500 -330.37979 -330.37979 0.00010180072 0.00038422366 0.00095372208 -0.0010325436 -330.37979 0 625600 -330.37979 -330.37979 -3.9649879e-07 -6.2483417e-06 3.3535821e-06 1.7052633e-06 -330.37979 0 625653 -330.37979 -330.37979 -4.958252e-06 -4.6222283e-06 -3.8608337e-06 -6.3916941e-06 -330.37979 0 Loop time of 0.726191 on 1 procs for 691 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 = -330.376884343 -330.379790655 -330.379790655 Force two-norm initial, final = 0.77515 1.09833e-08 Force max component initial, final = 0.694728 7.91891e-09 Final line search alpha, max atom move = 1 7.91891e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59884 | 0.59884 | 0.59884 | 0.0 | 82.46 Neigh | 0.057009 | 0.057009 | 0.057009 | 0.0 | 7.85 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 2.45 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.09 Other | | 0.05178 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 97 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 : 625653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625653 -330.398 -330.398 -138.36843 120.43624 -170.83089 -364.71063 -330.398 0 625700 -330.39934 -330.39934 1.702747 -8.6102041 38.814223 -25.095777 -330.39934 0 625800 -330.39945 -330.39945 3.7915937 2.4056984 5.7816735 3.1874093 -330.39945 0 625900 -330.39945 -330.39945 -0.52121714 -0.26680286 -0.94874918 -0.34809939 -330.39945 0 626000 -330.39945 -330.39945 -0.49964562 -0.72660077 -0.022228675 -0.75010741 -330.39945 0 626100 -330.39945 -330.39945 -0.26186265 -0.54865325 -0.68831283 0.45137813 -330.39945 0 626200 -330.39945 -330.39945 -0.11939422 0.078525308 -0.1552958 -0.28141218 -330.39945 0 626300 -330.39945 -330.39945 -0.77140295 -0.98931162 -0.60144682 -0.72345042 -330.39945 0 626400 -330.39945 -330.39945 0.042247036 0.10115157 -0.085111635 0.11070117 -330.39945 0 626500 -330.39945 -330.39945 0.023173786 0.020882016 0.038091261 0.010548082 -330.39945 0 626535 -330.39945 -330.39945 -0.0067346458 -0.034947659 0.018279529 -0.0035358066 -330.39945 0 Loop time of 0.657043 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 = -330.397995356 -330.399450328 -330.399450328 Force two-norm initial, final = 0.538109 4.94063e-05 Force max component initial, final = 0.451697 4.32651e-05 Final line search alpha, max atom move = 1 4.32651e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54437 | 0.54437 | 0.54437 | 0.0 | 82.85 Neigh | 0.032301 | 0.032301 | 0.032301 | 0.0 | 4.92 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 3.09 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.11 Other | | 0.05916 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 95 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 : 626535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626535 -330.39458 -330.39458 -3.2552074 131.85071 -126.72173 -14.894601 -330.39458 0 626600 -330.3948 -330.3948 11.704309 4.7235706 14.334271 16.055086 -330.3948 0 626700 -330.39481 -330.39481 0.93449394 1.9755558 0.61679143 0.21113455 -330.39481 0 626800 -330.39481 -330.39481 0.43961331 -0.058902511 0.73188386 0.6458586 -330.39481 0 626900 -330.39481 -330.39481 -0.058884821 -0.053670974 -0.052782949 -0.070200539 -330.39481 0 627000 -330.39481 -330.39481 0.070820938 0.10945253 0.031227443 0.071782836 -330.39481 0 627100 -330.39481 -330.39481 -8.3441174e-05 -5.6444107e-05 -0.00011108086 -8.2798556e-05 -330.39481 0 627200 -330.39481 -330.39481 -3.692739e-09 7.0716948e-08 7.6238204e-08 -1.5803337e-07 -330.39481 0 627270 -330.39481 -330.39481 2.2937363e-09 -2.3857772e-09 2.7128062e-09 6.55418e-09 -330.39481 0 Loop time of 0.680061 on 1 procs for 735 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 = -330.394582973 -330.394809201 -330.394809201 Force two-norm initial, final = 0.232519 1.27091e-11 Force max component initial, final = 0.163278 8.11647e-12 Final line search alpha, max atom move = 1 8.11647e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59287 | 0.59287 | 0.59287 | 0.0 | 87.18 Neigh | 0.018334 | 0.018334 | 0.018334 | 0.0 | 2.70 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 2.49 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.10 Other | | 0.05113 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627270 -330.36109 -330.36109 234.8258 199.88052 -64.871927 569.4688 -330.36109 0 627300 -330.36363 -330.36363 -9.4610662 -0.70985091 -11.340726 -16.332622 -330.36363 0 627400 -330.36377 -330.36377 2.5490707 4.6237145 2.0151174 1.0083802 -330.36377 0 627500 -330.36377 -330.36377 2.8900637 0.63816228 2.987432 5.0445969 -330.36377 0 627600 -330.36378 -330.36378 0.4206515 0.81815856 0.29997821 0.14381774 -330.36378 0 627700 -330.36378 -330.36378 -0.052618505 -0.45235053 0.061076596 0.23341842 -330.36378 0 627800 -330.36378 -330.36378 0.2853284 0.17067127 0.38553661 0.29977731 -330.36378 0 627900 -330.36378 -330.36378 -0.037931263 0.12081447 -0.15848645 -0.076121806 -330.36378 0 628000 -330.36378 -330.36378 -0.23925658 -0.21615419 -0.23168498 -0.26993057 -330.36378 0 628100 -330.36378 -330.36378 0.0013293565 0.0090547709 -0.00024518849 -0.004821513 -330.36378 0 628200 -330.36378 -330.36378 0.0071931757 -0.0025136758 0.014375753 0.0097174499 -330.36378 0 628254 -330.36378 -330.36378 -0.0015268533 -0.0021141798 -0.0013964375 -0.0010699427 -330.36378 0 Loop time of 0.831066 on 1 procs for 984 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 = -330.361089834 -330.363776379 -330.363776379 Force two-norm initial, final = 0.779329 4.67826e-06 Force max component initial, final = 0.705199 2.61845e-06 Final line search alpha, max atom move = 1 2.61845e-06 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 86.04 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 2.29 Comm | 0.022814 | 0.022814 | 0.022814 | 0.0 | 2.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.11 Other | | 0.07297 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 628254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628254 -330.30193 -330.30193 388.52679 197.31265 -14.718772 982.9865 -330.30193 0 628300 -330.30862 -330.30862 33.009937 72.061887 -13.019086 39.98701 -330.30862 0 628400 -330.30883 -330.30883 -0.52939781 -2.8389828 0.15764542 1.0931439 -330.30883 0 628500 -330.30884 -330.30884 -0.64017316 -0.0054903796 -1.3506991 -0.56432999 -330.30884 0 628600 -330.30884 -330.30884 -0.97568317 -0.72056745 -1.4886404 -0.71784168 -330.30884 0 628671 -330.30884 -330.30884 0.056412219 0.040985319 0.081914058 0.046337279 -330.30884 0 Loop time of 0.430402 on 1 procs for 417 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301927247 -330.308838354 -330.308838354 Force two-norm initial, final = 1.28946 0.000153724 Force max component initial, final = 1.2175 0.000101496 Final line search alpha, max atom move = 1 0.000101496 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32257 | 0.32257 | 0.32257 | 0.0 | 74.95 Neigh | 0.054535 | 0.054535 | 0.054535 | 0.0 | 12.67 Comm | 0.01193 | 0.01193 | 0.01193 | 0.0 | 2.77 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.09 Other | | 0.04093 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 628671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628671 -330.2274 -330.2274 446.36647 134.34492 19.827418 1184.9271 -330.2274 0 628700 -330.23651 -330.23651 52.410597 8.5332583 -29.781018 178.47955 -330.23651 0 628800 -330.2369 -330.2369 -4.0300965 -1.9440707 -7.3351745 -2.8110443 -330.2369 0 628900 -330.23692 -330.23692 1.1214542 0.026355327 0.53626796 2.8017392 -330.23692 0 629000 -330.23692 -330.23692 -0.079172632 0.41056883 -0.079911936 -0.56817479 -330.23692 0 629100 -330.23692 -330.23692 -0.46615286 0.057033005 -0.49206302 -0.96342857 -330.23692 0 629200 -330.23692 -330.23692 -0.057186511 0.026029384 -0.039789216 -0.1577997 -330.23692 0 629300 -330.23692 -330.23692 -0.015090252 -0.023791076 -0.01137638 -0.0101033 -330.23692 0 629400 -330.23692 -330.23692 0.0012551963 0.0019652571 0.0038305524 -0.0020302207 -330.23692 0 629500 -330.23692 -330.23692 -9.6094236e-05 -0.0010909468 0.00017669442 0.00062596964 -330.23692 0 629600 -330.23692 -330.23692 -2.4249225e-06 4.1382722e-05 -1.8062487e-05 -3.0595002e-05 -330.23692 0 629700 -330.23692 -330.23692 -1.2169374e-05 -9.9921583e-06 -1.5696372e-05 -1.0819591e-05 -330.23692 0 629800 -330.23692 -330.23692 3.2249093e-08 -1.037377e-07 6.9137019e-08 1.3134796e-07 -330.23692 0 629807 -330.23692 -330.23692 -1.7231294e-08 -3.6493302e-08 -1.9146069e-08 3.9454886e-09 -330.23692 0 Loop time of 1.41931 on 1 procs for 1136 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 = -330.227404187 -330.236919041 -330.236919041 Force two-norm initial, final = 1.53533 5.40865e-11 Force max component initial, final = 1.46802 4.52346e-11 Final line search alpha, max atom move = 1 4.52346e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 85.43 Neigh | 0.032747 | 0.032747 | 0.032747 | 0.0 | 2.31 Comm | 0.078581 | 0.078581 | 0.078581 | 0.0 | 5.54 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.07 Other | | 0.09421 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629807 -330.14513 -330.14513 454.19332 58.781529 38.015347 1265.7831 -330.14513 0 629900 -330.15556 -330.15556 -22.655804 5.4099635 -32.039829 -41.337545 -330.15556 0 630000 -330.1556 -330.1556 -0.54596697 0.97723687 0.80549845 -3.4206362 -330.1556 0 630100 -330.1556 -330.1556 0.095397824 0.26685343 -0.22707717 0.24641721 -330.1556 0 630200 -330.1556 -330.1556 -0.020653414 0.076179874 0.13937301 -0.27751313 -330.1556 0 630300 -330.1556 -330.1556 -0.018682375 0.022122138 0.0027960247 -0.080965288 -330.1556 0 630400 -330.1556 -330.1556 -0.000215258 -0.00056032872 9.8716854e-05 -0.00018416213 -330.1556 0 630500 -330.1556 -330.1556 -0.00019618401 -0.00020043872 -0.00021526693 -0.00017284638 -330.1556 0 630564 -330.1556 -330.1556 -3.4421308e-07 2.4993342e-06 -7.6001286e-06 4.0681551e-06 -330.1556 0 Loop time of 1.22874 on 1 procs for 757 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 = -330.145128548 -330.155603365 -330.155603365 Force two-norm initial, final = 1.63214 1.11613e-08 Force max component initial, final = 1.56869 9.42188e-09 Final line search alpha, max atom move = 1 9.42188e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 83.71 Neigh | 0.058521 | 0.058521 | 0.058521 | 0.0 | 4.76 Comm | 0.046012 | 0.046012 | 0.046012 | 0.0 | 3.74 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.06 Other | | 0.0948 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 630564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630564 -330.06117 -330.06117 439.03479 -1.5065656 46.729156 1271.8818 -330.06117 0 630600 -330.07114 -330.07114 27.188875 76.536693 2.6011102 2.4288216 -330.07114 0 630700 -330.07141 -330.07141 0.96812197 -0.59330021 5.719966 -2.2222999 -330.07141 0 630800 -330.07141 -330.07141 0.50951455 0.39981192 0.69450615 0.43422558 -330.07141 0 630900 -330.07141 -330.07141 0.40185005 0.39010475 0.80913931 0.0063060845 -330.07141 0 631000 -330.07141 -330.07141 -0.03047517 -0.01020154 -0.030912961 -0.05031101 -330.07141 0 631100 -330.07141 -330.07141 0.0049161823 -0.027100346 0.025874779 0.015974114 -330.07141 0 631200 -330.07141 -330.07141 0.0036532454 0.0026203436 0.0029964424 0.0053429503 -330.07141 0 631291 -330.07141 -330.07141 -0.0018481308 -0.0020601436 -0.0016305764 -0.0018536724 -330.07141 0 Loop time of 0.937831 on 1 procs for 727 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 = -330.061168856 -330.071412314 -330.071412314 Force two-norm initial, final = 1.6377 4.0855e-06 Force max component initial, final = 1.57675 2.55545e-06 Final line search alpha, max atom move = 1 2.55545e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72993 | 0.72993 | 0.72993 | 0.0 | 77.83 Neigh | 0.063644 | 0.063644 | 0.063644 | 0.0 | 6.79 Comm | 0.035501 | 0.035501 | 0.035501 | 0.0 | 3.79 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.08 Other | | 0.1079 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 631291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631291 -329.98045 -329.98045 415.50727 -32.759455 51.956055 1227.3252 -329.98045 0 631300 -329.98763 -329.98763 -324.58547 -841.53481 53.064763 -185.28637 -329.98763 0 631400 -329.98967 -329.98967 5.2649799 3.1883221 10.23333 2.3732874 -329.98967 0 631500 -329.98971 -329.98971 -0.85180327 -0.31383198 -0.66503418 -1.5765437 -329.98971 0 631600 -329.98971 -329.98971 -1.1686001 -0.97133007 -2.0312389 -0.50323139 -329.98971 0 631700 -329.98971 -329.98971 0.22455675 0.265524 0.22865739 0.17948887 -329.98971 0 631800 -329.98971 -329.98971 0.015377004 0.011342835 0.027952247 0.0068359294 -329.98971 0 631900 -329.98971 -329.98971 -3.2779407e-05 -0.00030785755 -8.8096813e-06 0.00021832901 -329.98971 0 632000 -329.98971 -329.98971 -1.8616134e-06 -1.3663254e-06 -1.0213877e-06 -3.197127e-06 -329.98971 0 632008 -329.98971 -329.98971 1.0493967e-08 3.6356064e-07 -3.5782029e-07 2.5741554e-08 -329.98971 0 Loop time of 0.920369 on 1 procs for 717 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.980452924 -329.989711734 -329.989711734 Force two-norm initial, final = 1.57982 1.01938e-09 Force max component initial, final = 1.52201 4.51104e-10 Final line search alpha, max atom move = 1 4.51104e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6839 | 0.6839 | 0.6839 | 0.0 | 74.31 Neigh | 0.072166 | 0.072166 | 0.072166 | 0.0 | 7.84 Comm | 0.018837 | 0.018837 | 0.018837 | 0.0 | 2.05 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.08 Other | | 0.1446 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 632008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632008 -329.96374 -329.96374 119.97357 41.774599 -41.171722 359.31782 -329.96374 0 632100 -329.96453 -329.96453 3.6108388 2.6730782 4.7559162 3.403522 -329.96453 0 632200 -329.96453 -329.96453 0.0032915503 0.090139798 -0.06742758 -0.012837567 -329.96453 0 632300 -329.96453 -329.96453 -0.11623451 -0.180096 -0.1420231 -0.026584431 -329.96453 0 632400 -329.96453 -329.96453 -0.0054017476 0.0096829025 0.012335055 -0.038223201 -329.96453 0 632500 -329.96453 -329.96453 3.6908219e-05 4.6948165e-05 4.6302692e-05 1.7473801e-05 -329.96453 0 632600 -329.96453 -329.96453 -1.3102273e-06 -1.2022358e-06 -1.5033522e-05 1.2305076e-05 -329.96453 0 632700 -329.96453 -329.96453 -5.5210572e-09 2.9410175e-08 1.6538039e-08 -6.2511386e-08 -329.96453 0 632725 -329.96453 -329.96453 1.2857631e-08 1.3374633e-08 6.488296e-09 1.8709963e-08 -329.96453 0 Loop time of 0.56518 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963738123 -329.964530402 -329.964530402 Force two-norm initial, final = 0.466392 3.72257e-11 Force max component initial, final = 0.445735 2.32084e-11 Final line search alpha, max atom move = 1 2.32084e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47129 | 0.47129 | 0.47129 | 0.0 | 83.39 Neigh | 0.021734 | 0.021734 | 0.021734 | 0.0 | 3.85 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 3.12 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.12 Other | | 0.0537 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 632725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632725 -329.88071 -329.88071 396.53429 -29.635109 53.791293 1165.4467 -329.88071 0 632800 -329.8886 -329.8886 -34.795117 -63.955046 0.36375531 -40.794061 -329.8886 0 632900 -329.88875 -329.88875 -0.18282602 1.6651719 -0.68857153 -1.5250784 -329.88875 0 633000 -329.88875 -329.88875 0.57781209 -0.30226832 1.0180216 1.017683 -329.88875 0 633100 -329.88875 -329.88875 -0.018496247 -0.09090236 -0.0080202247 0.043433843 -329.88875 0 633200 -329.88875 -329.88875 0.00017761614 0.003169254 0.0051207179 -0.0077571235 -329.88875 0 633224 -329.88875 -329.88875 0.0001149031 -0.0033723531 0.0044389552 -0.00072189286 -329.88875 0 Loop time of 0.412131 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.880709936 -329.888753284 -329.888753284 Force two-norm initial, final = 1.49871 8.89376e-06 Force max component initial, final = 1.44589 5.50867e-06 Final line search alpha, max atom move = 1 5.50867e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32652 | 0.32652 | 0.32652 | 0.0 | 79.23 Neigh | 0.034999 | 0.034999 | 0.034999 | 0.0 | 8.49 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 3.26 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.03659 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 633224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633224 -329.81649 -329.81649 344.1336 -43.165669 46.146209 1029.4203 -329.81649 0 633300 -329.8226 -329.8226 -1.5916552 -2.4141722 -3.1322966 0.7715031 -329.8226 0 633400 -329.82264 -329.82264 -0.85898454 -0.64936911 -0.84158783 -1.0859967 -329.82264 0 633500 -329.82264 -329.82264 -1.5805173 -1.5449882 -1.7826111 -1.4139527 -329.82264 0 633600 -329.82264 -329.82264 -2.0651145 -0.59277294 -2.0322258 -3.5703447 -329.82264 0 633700 -329.82264 -329.82264 0.14865165 0.45146301 -0.015039906 0.0095318408 -329.82264 0 633800 -329.82264 -329.82264 -8.007384e-06 0.001276162 0.0039674178 -0.005267602 -329.82264 0 633900 -329.82264 -329.82264 -0.001733323 -0.0017904516 -0.00028930642 -0.003120211 -329.82264 0 634000 -329.82264 -329.82264 -2.2844117e-10 7.387754e-06 -7.6659393e-06 2.7749999e-07 -329.82264 0 634100 -329.82264 -329.82264 -1.8293283e-09 5.2261867e-09 -1.2757068e-08 2.0428964e-09 -329.82264 0 634140 -329.82264 -329.82264 1.4056756e-08 1.6038548e-08 1.7058905e-08 9.0728138e-09 -329.82264 0 Loop time of 0.715595 on 1 procs for 916 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 = -329.816486401 -329.822644628 -329.822644628 Force two-norm initial, final = 1.32364 3.68359e-11 Force max component initial, final = 1.27754 2.11761e-11 Final line search alpha, max atom move = 1 2.11761e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60024 | 0.60024 | 0.60024 | 0.0 | 83.88 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 3.78 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 3.01 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.11 Other | | 0.06575 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 634140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634140 -329.76239 -329.76239 280.32032 -59.507888 31.539922 868.92893 -329.76239 0 634200 -329.76667 -329.76667 -10.965174 4.6307089 8.9593256 -46.485557 -329.76667 0 634300 -329.76673 -329.76673 -0.5378657 -0.46361927 -0.20794073 -0.94203711 -329.76673 0 634400 -329.76673 -329.76673 0.38126928 0.9887439 0.32646376 -0.1713998 -329.76673 0 634500 -329.76673 -329.76673 -0.29431649 -0.25487247 -0.34440498 -0.28367203 -329.76673 0 634600 -329.76673 -329.76673 -0.066608638 -0.076163137 -0.054426338 -0.069236439 -329.76673 0 634700 -329.76673 -329.76673 0.0036993298 0.0011443224 -0.02333174 0.033285407 -329.76673 0 634703 -329.76673 -329.76673 0.00092551284 -0.060712893 0.029726918 0.033762513 -329.76673 0 Loop time of 0.470404 on 1 procs for 563 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 = -329.762392823 -329.766726829 -329.766726829 Force two-norm initial, final = 1.11803 9.58641e-05 Force max component initial, final = 1.07868 7.53962e-05 Final line search alpha, max atom move = 1 7.53962e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3767 | 0.3767 | 0.3767 | 0.0 | 80.08 Neigh | 0.034063 | 0.034063 | 0.034063 | 0.0 | 7.24 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 3.15 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.04413 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 634703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634703 -329.71809 -329.71809 217.80458 -64.088969 17.734557 699.76814 -329.71809 0 634800 -329.72086 -329.72086 -2.8597977 -5.4978268 0.0027172006 -3.0842835 -329.72086 0 634900 -329.72088 -329.72088 1.6371623 2.6866836 0.25868392 1.9661195 -329.72088 0 635000 -329.72088 -329.72088 1.4954121 0.080746462 2.0092482 2.3962418 -329.72088 0 635100 -329.72088 -329.72088 0.85415567 1.0943893 0.88019669 0.58788105 -329.72088 0 635200 -329.72088 -329.72088 0.047688794 -0.047156345 0.069834068 0.12038866 -329.72088 0 635231 -329.72088 -329.72088 0.0037381422 0.031790006 -0.024166097 0.0035905177 -329.72088 0 Loop time of 0.424817 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 = -329.718087251 -329.720884059 -329.720884059 Force two-norm initial, final = 0.9015 5.01965e-05 Force max component initial, final = 0.868891 3.94847e-05 Final line search alpha, max atom move = 1 3.94847e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33755 | 0.33755 | 0.33755 | 0.0 | 79.46 Neigh | 0.035859 | 0.035859 | 0.035859 | 0.0 | 8.44 Comm | 0.013666 | 0.013666 | 0.013666 | 0.0 | 3.22 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.11 Other | | 0.03718 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635231 -329.68349 -329.68349 164.55645 -46.628707 8.3165395 531.98151 -329.68349 0 635300 -329.68509 -329.68509 -10.113523 -16.886419 -5.9873393 -7.4668112 -329.68509 0 635400 -329.68512 -329.68512 2.4305416 -0.41632377 3.0317675 4.6761811 -329.68512 0 635500 -329.68512 -329.68512 1.2630529 0.41713005 3.1450672 0.22696146 -329.68512 0 635600 -329.68512 -329.68512 -0.032128446 0.8094818 -0.0010081249 -0.90485902 -329.68512 0 635700 -329.68512 -329.68512 -0.014434889 0.0055975388 0.010850089 -0.059752296 -329.68512 0 635800 -329.68512 -329.68512 -0.0080986567 -0.020816861 0.019700511 -0.02317962 -329.68512 0 635900 -329.68512 -329.68512 -0.010475573 -0.01936185 -0.053702754 0.041637884 -329.68512 0 636000 -329.68512 -329.68512 0.00042111009 -0.00044727598 -0.00027790692 0.0019885132 -329.68512 0 636100 -329.68512 -329.68512 4.8624679e-06 -2.216625e-06 6.5719983e-06 1.023203e-05 -329.68512 0 636200 -329.68512 -329.68512 -1.1634508e-08 1.8681419e-07 -2.6953705e-08 -1.9476401e-07 -329.68512 0 636209 -329.68512 -329.68512 -7.3814401e-08 -8.1022015e-08 -6.3291878e-08 -7.712931e-08 -329.68512 0 Loop time of 0.774292 on 1 procs for 978 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 = -329.683493321 -329.685116508 -329.685116508 Force two-norm initial, final = 0.685046 1.68165e-10 Force max component initial, final = 0.660676 1.00644e-10 Final line search alpha, max atom move = 1 1.00644e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65509 | 0.65509 | 0.65509 | 0.0 | 84.60 Neigh | 0.02709 | 0.02709 | 0.02709 | 0.0 | 3.50 Comm | 0.022556 | 0.022556 | 0.022556 | 0.0 | 2.91 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.12 Other | | 0.06846 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636209 -329.65906 -329.65906 119.30162 -13.104942 3.1615303 367.84826 -329.65906 0 636300 -329.65984 -329.65984 -3.9504686 -4.8251017 1.0783311 -8.1046352 -329.65984 0 636400 -329.65985 -329.65985 -0.46696586 -0.18063641 -0.044469677 -1.1757915 -329.65985 0 636500 -329.65985 -329.65985 -0.13634288 -0.11307751 -0.31494062 0.01898948 -329.65985 0 636600 -329.65985 -329.65985 -0.065158876 -0.02930313 0.075009735 -0.24118323 -329.65985 0 636700 -329.65985 -329.65985 -0.00014171445 -0.00044215873 -0.00020704538 0.00022406077 -329.65985 0 636800 -329.65985 -329.65985 5.5133741e-07 2.3507794e-07 -3.75929e-06 5.1782243e-06 -329.65985 0 636815 -329.65985 -329.65985 -7.7967917e-07 7.235092e-06 -1.4679837e-05 5.1057073e-06 -329.65985 0 Loop time of 0.562604 on 1 procs for 606 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 = -329.659056711 -329.659845843 -329.659845843 Force two-norm initial, final = 0.472428 2.17806e-08 Force max component initial, final = 0.456902 1.82359e-08 Final line search alpha, max atom move = 1 1.82359e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47979 | 0.47979 | 0.47979 | 0.0 | 85.28 Neigh | 0.0225 | 0.0225 | 0.0225 | 0.0 | 4.00 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 2.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.10 Other | | 0.04465 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 57 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 : 636815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636815 -329.64552 -329.64552 71.066816 10.673479 0.48758811 202.03938 -329.64552 0 636900 -329.64577 -329.64577 0.23022084 0.33509576 -0.15866299 0.51422975 -329.64577 0 637000 -329.64577 -329.64577 0.34238929 0.55961798 0.2501816 0.2173683 -329.64577 0 637100 -329.64577 -329.64577 0.064361665 0.16338706 0.054670716 -0.024972781 -329.64577 0 637200 -329.64577 -329.64577 0.025767148 0.020637508 0.026502485 0.03016145 -329.64577 0 637300 -329.64577 -329.64577 1.9717716e-05 6.3176583e-05 0.00018216894 -0.00018619237 -329.64577 0 637400 -329.64577 -329.64577 8.3787535e-07 -9.8804964e-06 3.9406724e-06 8.4534501e-06 -329.64577 0 637500 -329.64577 -329.64577 2.2351025e-08 -2.7864674e-09 2.5061109e-08 4.4778434e-08 -329.64577 0 637538 -329.64577 -329.64577 -1.2674733e-09 4.1011326e-09 1.9788205e-09 -9.882373e-09 -329.64577 0 Loop time of 0.580719 on 1 procs for 723 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645517824 -329.645769559 -329.645769559 Force two-norm initial, final = 0.260074 1.52885e-11 Force max component initial, final = 0.250978 1.2276e-11 Final line search alpha, max atom move = 1 1.2276e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49268 | 0.49268 | 0.49268 | 0.0 | 84.84 Neigh | 0.0072794 | 0.0072794 | 0.0072794 | 0.0 | 1.25 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 3.50 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.12 Other | | 0.05962 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637538 -329.64338 -329.64338 11.549248 4.4160921 -0.75388549 30.985538 -329.64338 0 637600 -329.64339 -329.64339 -0.63974499 0.22036681 -0.3995977 -1.7400041 -329.64339 0 637700 -329.64339 -329.64339 -0.46600709 -0.58015057 -1.0223292 0.20445853 -329.64339 0 637800 -329.64339 -329.64339 -0.76316837 -0.20625586 -1.2300476 -0.85320168 -329.64339 0 637900 -329.64339 -329.64339 0.93161667 0.4431267 1.2454323 1.106291 -329.64339 0 638000 -329.64339 -329.64339 0.061213514 0.08146493 0.037573133 0.06460248 -329.64339 0 638100 -329.64339 -329.64339 -0.0016456503 0.0018869533 -0.0037126409 -0.0031112635 -329.64339 0 638200 -329.64339 -329.64339 2.4165149e-05 0.00023758469 -0.00041617248 0.00025108323 -329.64339 0 638300 -329.64339 -329.64339 3.5581922e-08 -2.3784517e-06 2.2466706e-06 2.3852693e-07 -329.64339 0 638400 -329.64339 -329.64339 7.9543296e-09 -1.2229372e-08 2.6361296e-08 9.7310646e-09 -329.64339 0 638416 -329.64339 -329.64339 2.7684585e-08 3.0440244e-08 3.7797345e-08 1.4816166e-08 -329.64339 0 Loop time of 0.633625 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 = -329.643375227 -329.64339482 -329.64339482 Force two-norm initial, final = 0.0431306 6.4068e-11 Force max component initial, final = 0.0384935 4.69565e-11 Final line search alpha, max atom move = 1 4.69565e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5503 | 0.5503 | 0.5503 | 0.0 | 86.85 Neigh | 0.0060246 | 0.0060246 | 0.0060246 | 0.0 | 0.95 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 2.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.12 Other | | 0.0584 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638416 -329.65268 -329.65268 -49.545114 -10.407514 -1.3823122 -136.84551 -329.65268 0 638500 -329.6528 -329.6528 2.7512764 1.4273173 4.5412753 2.2852366 -329.6528 0 638600 -329.6528 -329.6528 0.047639755 -0.030304218 0.31364836 -0.14042487 -329.6528 0 638700 -329.6528 -329.6528 0.44494461 0.5498847 0.22595391 0.5589952 -329.6528 0 638800 -329.6528 -329.6528 -0.048093242 -0.059334905 -0.055286029 -0.029658793 -329.6528 0 638900 -329.6528 -329.6528 -0.00094484985 -0.0020115346 0.0060340085 -0.0068570235 -329.6528 0 639000 -329.6528 -329.6528 0.00010373596 0.00050801648 4.8906025e-05 -0.00024571463 -329.6528 0 639100 -329.6528 -329.6528 8.3167067e-06 1.3484686e-05 -3.4289092e-05 4.5754526e-05 -329.6528 0 639200 -329.6528 -329.6528 -7.1612368e-08 -4.5119769e-08 1.7422737e-08 -1.8714007e-07 -329.6528 0 639219 -329.6528 -329.6528 1.0910776e-08 9.7689563e-09 1.2428989e-08 1.0534384e-08 -329.6528 0 Loop time of 0.605493 on 1 procs for 803 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 = -329.652676088 -329.652800033 -329.652800033 Force two-norm initial, final = 0.176589 4.44779e-11 Force max component initial, final = 0.170006 1.54399e-11 Final line search alpha, max atom move = 1 1.54399e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51872 | 0.51872 | 0.51872 | 0.0 | 85.67 Neigh | 0.0094724 | 0.0094724 | 0.0094724 | 0.0 | 1.56 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 2.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.12 Other | | 0.05905 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 639219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639219 -329.67309 -329.67309 -97.566276 0.41783073 -2.3646569 -290.752 -329.67309 0 639300 -329.67362 -329.67362 0.20176107 -0.070979803 3.0284827 -2.3522197 -329.67362 0 639400 -329.67362 -329.67362 -0.0098264618 -0.046245185 0.067924892 -0.051159092 -329.67362 0 639500 -329.67362 -329.67362 0.016467874 0.01660358 0.014467472 0.01833257 -329.67362 0 639593 -329.67362 -329.67362 5.4039108e-05 -2.4343713e-05 0.00036158022 -0.00017511918 -329.67362 0 Loop time of 0.312894 on 1 procs for 374 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 = -329.673093947 -329.673622511 -329.673622511 Force two-norm initial, final = 0.373322 5.22314e-07 Force max component initial, final = 0.36119 4.49131e-07 Final line search alpha, max atom move = 1 4.49131e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25969 | 0.25969 | 0.25969 | 0.0 | 83.00 Neigh | 0.015058 | 0.015058 | 0.015058 | 0.0 | 4.81 Comm | 0.0095596 | 0.0095596 | 0.0095596 | 0.0 | 3.06 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.10 Other | | 0.0282 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 639593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639593 -329.704 -329.704 -135.41198 31.572562 -4.7729203 -433.03558 -329.704 0 639600 -329.70495 -329.70495 -14.161185 -14.597497 4.1029735 -31.989031 -329.70495 0 639700 -329.70518 -329.70518 -1.5685078 3.5248971 -7.7564966 -0.47392393 -329.70518 0 639800 -329.70519 -329.70519 0.079997798 2.1413357 -1.0496311 -0.85171125 -329.70519 0 639900 -329.70519 -329.70519 -0.15727655 -0.70563081 -0.2003473 0.43414847 -329.70519 0 640000 -329.70519 -329.70519 -0.0074977799 -0.026776377 -0.014733005 0.019016042 -329.70519 0 640100 -329.70519 -329.70519 -0.0023943161 -0.00022788058 -0.0051807325 -0.0017743353 -329.70519 0 640200 -329.70519 -329.70519 0.00033921822 0.00031772794 9.4150921e-05 0.0006057758 -329.70519 0 640300 -329.70519 -329.70519 -7.5172693e-07 -2.9648445e-06 1.4373122e-06 -7.2764844e-07 -329.70519 0 640303 -329.70519 -329.70519 3.5151556e-05 1.9597621e-05 2.6942121e-05 5.8914927e-05 -329.70519 0 Loop time of 0.587856 on 1 procs for 710 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 = -329.70400075 -329.705189286 -329.705189286 Force two-norm initial, final = 0.557249 9.461e-08 Force max component initial, final = 0.537895 7.31851e-08 Final line search alpha, max atom move = 1 7.31851e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47829 | 0.47829 | 0.47829 | 0.0 | 81.36 Neigh | 0.040573 | 0.040573 | 0.040573 | 0.0 | 6.90 Comm | 0.01799 | 0.01799 | 0.01799 | 0.0 | 3.06 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.11 Other | | 0.05021 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 640303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640303 -329.74487 -329.74487 -176.62971 54.125901 -10.397702 -573.61731 -329.74487 0 640400 -329.74699 -329.74699 -13.338178 -3.1200551 -6.5547078 -30.33977 -329.74699 0 640500 -329.747 -329.747 0.05738741 0.89388636 -1.115413 0.39368882 -329.747 0 640600 -329.747 -329.747 -1.0340581 -1.6550795 -1.4070759 -0.040018947 -329.747 0 640700 -329.747 -329.747 0.0041649762 0.0093391604 0.0011779828 0.0019777853 -329.747 0 640800 -329.747 -329.747 0.016325484 0.019656301 0.015147231 0.014172918 -329.747 0 640900 -329.747 -329.747 -3.5066233e-05 -0.00088088805 0.00076638593 9.3034249e-06 -329.747 0 640988 -329.747 -329.747 1.2502553e-06 0.00041165545 -0.000439735 3.1830323e-05 -329.747 0 Loop time of 0.560697 on 1 procs for 685 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 = -329.744873479 -329.747004206 -329.747004206 Force two-norm initial, final = 0.739251 1.08255e-06 Force max component initial, final = 0.712429 5.46061e-07 Final line search alpha, max atom move = 1 5.46061e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 81.70 Neigh | 0.03497 | 0.03497 | 0.03497 | 0.0 | 6.24 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 3.16 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.11 Other | | 0.0492 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 640988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640988 -329.79573 -329.79573 -228.1639 53.44117 -20.678617 -717.25426 -329.79573 0 641000 -329.79862 -329.79862 171.98007 46.590088 386.20341 83.146722 -329.79862 0 641100 -329.79913 -329.79913 -0.89498469 -2.3295211 -2.3988997 2.0434668 -329.79913 0 641200 -329.79913 -329.79913 -0.24121568 0.091387558 0.88968632 -1.7047209 -329.79913 0 641300 -329.79913 -329.79913 0.90852423 1.1248154 0.57343208 1.0273252 -329.79913 0 641400 -329.79914 -329.79914 -0.0023524592 0.015770344 -0.022093965 -0.00073375643 -329.79914 0 641500 -329.79914 -329.79914 -0.0045413028 -0.0034231266 -0.0057055589 -0.0044952229 -329.79914 0 641600 -329.79914 -329.79914 -0.00020876331 -0.00053492146 7.1658417e-05 -0.00016302689 -329.79914 0 641604 -329.79914 -329.79914 0.00073054125 -0.00055648353 -0.00025758644 0.0030056937 -329.79914 0 Loop time of 0.49748 on 1 procs for 616 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 = -329.795726704 -329.799135226 -329.799135226 Force two-norm initial, final = 0.922793 3.94482e-06 Force max component initial, final = 0.890678 3.73282e-06 Final line search alpha, max atom move = 1 3.73282e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40645 | 0.40645 | 0.40645 | 0.0 | 81.70 Neigh | 0.027386 | 0.027386 | 0.027386 | 0.0 | 5.51 Comm | 0.015272 | 0.015272 | 0.015272 | 0.0 | 3.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.11 Other | | 0.04766 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 641604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641604 -329.8571 -329.8571 -285.92195 35.390404 -34.372568 -858.78367 -329.8571 0 641700 -329.8621 -329.8621 -1.2956963 -2.1604229 -1.3428279 -0.38383813 -329.8621 0 641800 -329.8621 -329.8621 0.0058196755 -0.0054417942 0.011588034 0.011312787 -329.8621 0 641900 -329.8621 -329.8621 0.016087565 0.023491209 0.029153473 -0.0043819869 -329.8621 0 642000 -329.8621 -329.8621 -0.0032357816 -0.0036858353 -0.0038254424 -0.0021960671 -329.8621 0 642049 -329.8621 -329.8621 0.00023185782 0.00025882363 0.00025593553 0.00018081429 -329.8621 0 Loop time of 0.365101 on 1 procs for 445 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 = -329.85709715 -329.862104996 -329.862104996 Force two-norm initial, final = 1.10297 5.62713e-07 Force max component initial, final = 1.0662 3.21204e-07 Final line search alpha, max atom move = 1 3.21204e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29483 | 0.29483 | 0.29483 | 0.0 | 80.75 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 8.36 Comm | 0.010842 | 0.010842 | 0.010842 | 0.0 | 2.97 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.10 Other | | 0.02845 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642049 -329.92944 -329.92944 -336.6916 16.903727 -45.61974 -981.35878 -329.92944 0 642100 -329.93601 -329.93601 66.709232 69.2397 91.926448 38.961548 -329.93601 0 642200 -329.93617 -329.93617 1.4555338 1.6268656 1.8313724 0.90836324 -329.93617 0 642300 -329.93617 -329.93617 0.18958488 0.13685035 0.20122121 0.23068307 -329.93617 0 642400 -329.93617 -329.93617 0.019479942 0.01839932 0.023700654 0.016339852 -329.93617 0 642500 -329.93617 -329.93617 -0.003970939 -0.0010831017 -0.016948726 0.0061190104 -329.93617 0 642600 -329.93617 -329.93617 -9.8408909e-05 0.00032730409 0.0009091197 -0.0015316505 -329.93617 0 642680 -329.93617 -329.93617 -0.00042600151 -0.00035409322 -0.00040490134 -0.00051900999 -329.93617 0 Loop time of 1.09254 on 1 procs for 631 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.92943939 -329.936174803 -329.936174803 Force two-norm initial, final = 1.26008 9.29803e-07 Force max component initial, final = 1.21804 6.44274e-07 Final line search alpha, max atom move = 1 6.44274e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89353 | 0.89353 | 0.89353 | 0.0 | 81.79 Neigh | 0.060109 | 0.060109 | 0.060109 | 0.0 | 5.50 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 1.60 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.07 Other | | 0.1206 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 94 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 : 642680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642680 -330.01188 -330.01188 -367.00514 10.062166 -47.932571 -1063.145 -330.01188 0 642700 -330.0195 -330.0195 8.7559945 61.218939 89.195353 -124.14631 -330.0195 0 642800 -330.0201 -330.0201 2.7228547 0.83718252 11.084792 -3.7534106 -330.0201 0 642900 -330.02011 -330.02011 0.33629487 0.26681573 0.25463739 0.48743149 -330.02011 0 643000 -330.02011 -330.02011 -0.60390018 -0.17331622 -0.57253201 -1.0658523 -330.02011 0 643100 -330.02011 -330.02011 -0.018587526 -0.036702778 -0.018091799 -0.00096800165 -330.02011 0 643181 -330.02011 -330.02011 0.0039229335 0.0052574205 0.010284638 -0.0037732583 -330.02011 0 Loop time of 0.497742 on 1 procs for 501 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 = -330.011877961 -330.020109824 -330.020109824 Force two-norm initial, final = 1.36607 1.52278e-05 Force max component initial, final = 1.31913 1.27569e-05 Final line search alpha, max atom move = 1 1.27569e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37024 | 0.37024 | 0.37024 | 0.0 | 74.38 Neigh | 0.055299 | 0.055299 | 0.055299 | 0.0 | 11.11 Comm | 0.030753 | 0.030753 | 0.030753 | 0.0 | 6.18 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.11 Other | | 0.04083 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 643181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643181 -330.10128 -330.10128 -378.14424 2.6173111 -42.196448 -1094.8536 -330.10128 0 643200 -330.10977 -330.10977 -195.4318 -94.825826 -29.902026 -461.56755 -330.10977 0 643300 -330.1105 -330.1105 1.9537003 0.83435864 -2.1955628 7.222305 -330.1105 0 643400 -330.11051 -330.11051 -4.9943234 0.3627329 -10.938017 -4.4076865 -330.11051 0 643500 -330.11051 -330.11051 0.12750785 0.1229772 0.083392631 0.17615371 -330.11051 0 643600 -330.11051 -330.11051 -0.0036457455 -0.0080741891 -0.048009149 0.045146101 -330.11051 0 643700 -330.11051 -330.11051 -0.00013082659 -0.00013153923 -0.00021880892 -4.2131608e-05 -330.11051 0 643800 -330.11051 -330.11051 -3.8585509e-05 -5.144407e-05 -3.6107287e-05 -2.8205172e-05 -330.11051 0 643834 -330.11051 -330.11051 -3.0496295e-06 2.1573658e-05 5.8154129e-06 -3.653796e-05 -330.11051 0 Loop time of 0.578765 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 = -330.101284302 -330.110514105 -330.110514105 Force two-norm initial, final = 1.40861 5.85158e-08 Force max component initial, final = 1.35801 4.53298e-08 Final line search alpha, max atom move = 1 4.53298e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46301 | 0.46301 | 0.46301 | 0.0 | 80.00 Neigh | 0.044075 | 0.044075 | 0.044075 | 0.0 | 7.62 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 3.22 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.12 Other | | 0.05219 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 114 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 : 643834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643834 -330.19268 -330.19268 -378.42817 -24.178911 -32.550942 -1078.5547 -330.19268 0 643900 -330.20216 -330.20216 2.5673803 -1.318391 -9.4844403 18.504972 -330.20216 0 644000 -330.20227 -330.20227 1.7495385 1.3515847 1.8695166 2.0275141 -330.20227 0 644100 -330.20228 -330.20228 0.041896458 0.24667565 0.30493418 -0.42592046 -330.20228 0 644200 -330.20228 -330.20228 0.3410166 -0.28839742 1.1167759 0.19467129 -330.20228 0 644300 -330.20228 -330.20228 -0.019591615 -0.030457535 0.057969576 -0.086286887 -330.20228 0 644390 -330.20228 -330.20228 0.010221844 -0.017611497 0.077405416 -0.029128387 -330.20228 0 Loop time of 0.64643 on 1 procs for 556 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 = -330.192682163 -330.202276525 -330.202276525 Force two-norm initial, final = 1.39014 0.00011006 Force max component initial, final = 1.33735 9.59482e-05 Final line search alpha, max atom move = 1 9.59482e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52535 | 0.52535 | 0.52535 | 0.0 | 81.27 Neigh | 0.046225 | 0.046225 | 0.046225 | 0.0 | 7.15 Comm | 0.016732 | 0.016732 | 0.016732 | 0.0 | 2.59 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.05746 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 644390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644390 -330.27997 -330.27997 -364.79656 -68.792584 -17.24128 -1008.3558 -330.27997 0 644400 -330.28759 -330.28759 60.768659 -368.58372 188.64405 362.24565 -330.28759 0 644500 -330.28899 -330.28899 -1.9107782 16.197916 -7.0268259 -14.903425 -330.28899 0 644600 -330.28905 -330.28905 -0.083883389 0.03354751 -0.33874869 0.053551017 -330.28905 0 644700 -330.28905 -330.28905 0.48293023 0.12408478 0.77696356 0.54774235 -330.28905 0 644800 -330.28905 -330.28905 -0.049276859 0.091359025 0.19582838 -0.43501799 -330.28905 0 644900 -330.28905 -330.28905 -0.003249215 0.024265744 -0.043034214 0.0090208246 -330.28905 0 645000 -330.28905 -330.28905 0.060504949 0.0653615 0.042590893 0.073562453 -330.28905 0 645100 -330.28905 -330.28905 0.00061850708 -0.010239623 0.010461691 0.0016334534 -330.28905 0 645200 -330.28905 -330.28905 0.00011003262 0.00010252301 0.00011053483 0.00011704002 -330.28905 0 645258 -330.28905 -330.28905 3.196231e-05 4.8580559e-05 2.0278964e-05 2.7027405e-05 -330.28905 0 Loop time of 0.949979 on 1 procs for 868 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279972607 -330.289054015 -330.289054015 Force two-norm initial, final = 1.30395 7.52949e-08 Force max component initial, final = 1.2499 6.01861e-08 Final line search alpha, max atom move = 1 6.01861e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79063 | 0.79063 | 0.79063 | 0.0 | 83.23 Neigh | 0.053061 | 0.053061 | 0.053061 | 0.0 | 5.59 Comm | 0.036768 | 0.036768 | 0.036768 | 0.0 | 3.87 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.10 Other | | 0.06842 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 645258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645258 -330.35594 -330.35594 -320.85009 -112.10841 10.281306 -860.72318 -330.35594 0 645300 -330.36299 -330.36299 17.372572 33.382553 8.8934521 9.8417103 -330.36299 0 645400 -330.36325 -330.36325 -0.26956358 -0.91290535 0.11700749 -0.012792876 -330.36325 0 645500 -330.36325 -330.36325 -0.35306082 -0.45302205 -1.4398855 0.83372511 -330.36325 0 645600 -330.36325 -330.36325 -1.0751461 -1.7653475 -1.2678574 -0.19223347 -330.36325 0 645700 -330.36325 -330.36325 0.016238285 0.1714602 0.064499778 -0.18724512 -330.36325 0 645800 -330.36325 -330.36325 0.00018614378 -0.0034044833 0.0030320613 0.00093085327 -330.36325 0 645900 -330.36325 -330.36325 6.360692e-08 -1.1229553e-07 2.668454e-07 3.6270893e-08 -330.36325 0 645958 -330.36325 -330.36325 1.8239555e-08 -2.3136715e-07 2.6127575e-07 2.481006e-08 -330.36325 0 Loop time of 0.545175 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35593585 -330.363252636 -330.363252636 Force two-norm initial, final = 1.1209 5.04367e-10 Force max component initial, final = 1.06657 3.23646e-10 Final line search alpha, max atom move = 1 3.23646e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44488 | 0.44488 | 0.44488 | 0.0 | 81.60 Neigh | 0.034921 | 0.034921 | 0.034921 | 0.0 | 6.41 Comm | 0.016913 | 0.016913 | 0.016913 | 0.0 | 3.10 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.11 Other | | 0.04773 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645958 -330.41258 -330.41258 -228.30825 -133.40524 51.856536 -603.37606 -330.41258 0 646000 -330.41653 -330.41653 27.41604 46.808896 32.542292 2.8969313 -330.41653 0 646100 -330.41674 -330.41674 2.7751289 2.2955283 4.5924565 1.4374018 -330.41674 0 646200 -330.41677 -330.41677 -0.19891518 -0.29070831 -0.83935082 0.53331358 -330.41677 0 646300 -330.41677 -330.41677 0.0037805317 -0.013788091 0.00078937165 0.024340314 -330.41677 0 646400 -330.41677 -330.41677 2.2695889e-05 0.00010886105 6.0554476e-05 -0.00010132786 -330.41677 0 646500 -330.41677 -330.41677 3.4480626e-06 -8.6307865e-06 -1.8144639e-06 2.0789438e-05 -330.41677 0 646600 -330.41677 -330.41677 -1.6634149e-07 -3.3403858e-07 -6.7486293e-08 -9.7499609e-08 -330.41677 0 646676 -330.41677 -330.41677 -1.3245359e-08 -1.1131649e-08 -2.6050126e-08 -2.5543025e-09 -330.41677 0 Loop time of 0.583366 on 1 procs for 718 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412584244 -330.416765984 -330.416765984 Force two-norm initial, final = 0.801127 3.53613e-11 Force max component initial, final = 0.74747 3.22596e-11 Final line search alpha, max atom move = 1 3.22596e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47543 | 0.47543 | 0.47543 | 0.0 | 81.50 Neigh | 0.036495 | 0.036495 | 0.036495 | 0.0 | 6.26 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 3.10 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.13 Other | | 0.05251 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646676 -330.44357 -330.44357 -92.911976 -126.1305 99.872037 -252.47747 -330.44357 0 646700 -330.44445 -330.44445 2.2758057 5.6922734 0.11665101 1.0184927 -330.44445 0 646800 -330.44452 -330.44452 0.8006099 1.8754618 0.61303023 -0.086662272 -330.44452 0 646900 -330.44452 -330.44452 -0.36364357 0.60772643 -1.3004696 -0.39818754 -330.44452 0 647000 -330.44452 -330.44452 -0.19586635 0.45162117 -0.68007988 -0.35914036 -330.44452 0 647100 -330.44452 -330.44452 0.14759429 -0.013071433 0.21056209 0.24529221 -330.44452 0 647200 -330.44452 -330.44452 0.0089002 -0.0290222 0.021251633 0.034471167 -330.44452 0 647250 -330.44452 -330.44452 0.019535591 -0.044883866 0.071632995 0.031857645 -330.44452 0 Loop time of 0.440156 on 1 procs for 574 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 = -330.443573962 -330.444519881 -330.444519881 Force two-norm initial, final = 0.385249 0.000117977 Force max component initial, final = 0.312704 8.86965e-05 Final line search alpha, max atom move = 1 8.86965e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36472 | 0.36472 | 0.36472 | 0.0 | 82.86 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 5.02 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 3.06 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.03925 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 647250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647250 -330.4466 -330.4466 61.16915 -116.59289 161.73826 138.36208 -330.4466 0 647300 -330.44689 -330.44689 1.8310907 1.4279788 1.2915198 2.7737736 -330.44689 0 647400 -330.4469 -330.4469 -0.046353714 -0.44381008 -0.2232265 0.52797544 -330.4469 0 647500 -330.4469 -330.4469 0.19158198 0.21362334 0.33650707 0.024615536 -330.4469 0 647600 -330.4469 -330.4469 0.23969828 0.19293413 0.5509174 -0.024756705 -330.4469 0 647700 -330.4469 -330.4469 0.0027898614 0.0016431375 0.0055117436 0.0012147032 -330.4469 0 647741 -330.4469 -330.4469 -0.00014996944 0.0013322712 -0.0022655701 0.00048339054 -330.4469 0 Loop time of 0.67594 on 1 procs for 491 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44660386 -330.44689654 -330.44689654 Force two-norm initial, final = 0.306978 3.33679e-06 Force max component initial, final = 0.200301 2.80537e-06 Final line search alpha, max atom move = 1 2.80537e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61387 | 0.61387 | 0.61387 | 0.0 | 90.82 Neigh | 0.01241 | 0.01241 | 0.01241 | 0.0 | 1.84 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 1.77 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.08 Other | | 0.03707 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 647741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647741 -330.42503 -330.42503 172.6175 -132.20083 209.89999 440.15334 -330.42503 0 647800 -330.42668 -330.42668 -2.1758901 0.20123132 -2.6143763 -4.1145252 -330.42668 0 647900 -330.42669 -330.42669 -0.041786223 0.057986181 -0.062376836 -0.12096801 -330.42669 0 648000 -330.42669 -330.42669 -0.40467785 -0.65233597 -0.57934571 0.017648111 -330.42669 0 648100 -330.42669 -330.42669 -0.01063975 -0.012410587 0.0064665793 -0.025975241 -330.42669 0 648134 -330.42669 -330.42669 -0.0040248328 -0.024030021 0.024595086 -0.012639563 -330.42669 0 Loop time of 0.48627 on 1 procs for 393 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 = -330.425030388 -330.426692668 -330.426692668 Force two-norm initial, final = 0.646643 5.78659e-05 Force max component initial, final = 0.545124 3.04589e-05 Final line search alpha, max atom move = 1 3.04589e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39389 | 0.39389 | 0.39389 | 0.0 | 81.00 Neigh | 0.034444 | 0.034444 | 0.034444 | 0.0 | 7.08 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 5.48 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.08 Other | | 0.03086 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 648134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648134 -330.38726 -330.38726 220.13897 -154.01573 222.5688 591.86383 -330.38726 0 648200 -330.39002 -330.39002 -0.32841721 -7.8533097 9.3916509 -2.5235929 -330.39002 0 648300 -330.39005 -330.39005 -0.091038141 -0.14736019 2.5769737 -2.7027279 -330.39005 0 648400 -330.39005 -330.39005 -0.11990587 0.51683265 0.23656033 -1.1131106 -330.39005 0 648500 -330.39005 -330.39005 -0.22679469 -1.9971854 0.59458468 0.72221666 -330.39005 0 648600 -330.39005 -330.39005 -0.079894666 -0.11628589 -0.065973376 -0.057424729 -330.39005 0 648700 -330.39005 -330.39005 -0.038904601 -0.085899975 -0.015978382 -0.014835447 -330.39005 0 648800 -330.39005 -330.39005 -0.019407395 -0.01857837 -0.028381814 -0.011261999 -330.39005 0 648900 -330.39005 -330.39005 -0.010165613 -0.0088866351 -0.0090019174 -0.012608286 -330.39005 0 648902 -330.39005 -330.39005 0.00087946598 -0.019094413 0.020972033 0.00076077751 -330.39005 0 Loop time of 0.605394 on 1 procs for 768 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387256698 -330.390047158 -330.390047158 Force two-norm initial, final = 0.835223 3.5272e-05 Force max component initial, final = 0.733104 2.59763e-05 Final line search alpha, max atom move = 1 2.59763e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50043 | 0.50043 | 0.50043 | 0.0 | 82.66 Neigh | 0.031081 | 0.031081 | 0.031081 | 0.0 | 5.13 Comm | 0.018621 | 0.018621 | 0.018621 | 0.0 | 3.08 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.11 Other | | 0.05445 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 89 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 : 648902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648902 -330.34082 -330.34082 231.60584 -163.94815 213.59137 645.17432 -330.34082 0 649000 -330.34397 -330.34397 -37.496799 -42.749121 -58.2813 -11.459976 -330.34397 0 649100 -330.344 -330.344 0.35842593 0.36840744 0.63412332 0.072747046 -330.344 0 649200 -330.344 -330.344 0.40041006 0.83906734 0.63218938 -0.27002655 -330.344 0 649300 -330.344 -330.344 -0.38718289 -0.26334148 -0.47262639 -0.42558081 -330.344 0 649366 -330.344 -330.344 -0.040755247 -0.043253043 -0.033768258 -0.04524444 -330.344 0 Loop time of 0.51982 on 1 procs for 464 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 = -330.340817428 -330.343998056 -330.343998056 Force two-norm initial, final = 0.897933 9.78465e-05 Force max component initial, final = 0.799253 5.60404e-05 Final line search alpha, max atom move = 1 5.60404e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41674 | 0.41674 | 0.41674 | 0.0 | 80.17 Neigh | 0.028935 | 0.028935 | 0.028935 | 0.0 | 5.57 Comm | 0.011957 | 0.011957 | 0.011957 | 0.0 | 2.30 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.06166 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 649366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649366 -330.29176 -330.29176 223.51447 -154.735 192.53197 632.74644 -330.29176 0 649400 -330.29461 -330.29461 -29.61729 -96.471646 19.025241 -11.405463 -330.29461 0 649500 -330.29473 -330.29473 -0.046900297 5.9454288 0.51380891 -6.5999386 -330.29473 0 649600 -330.29473 -330.29473 1.231701 1.3043542 1.7674094 0.62333928 -330.29473 0 649700 -330.29473 -330.29473 -0.24474915 -0.46719911 -0.059814277 -0.20723406 -330.29473 0 649800 -330.29473 -330.29473 -0.029845812 -0.034408617 -0.043482398 -0.011646422 -330.29473 0 649819 -330.29473 -330.29473 0.015803592 0.0083499623 -0.00050109274 0.039561906 -330.29473 0 Loop time of 0.3602 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 = -330.291757389 -330.294728988 -330.294728988 Force two-norm initial, final = 0.872704 8.01963e-05 Force max component initial, final = 0.783976 4.90099e-05 Final line search alpha, max atom move = 1 4.90099e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29117 | 0.29117 | 0.29117 | 0.0 | 80.84 Neigh | 0.024819 | 0.024819 | 0.024819 | 0.0 | 6.89 Comm | 0.011201 | 0.011201 | 0.011201 | 0.0 | 3.11 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.12 Other | | 0.03248 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 649819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649819 -330.24485 -330.24485 205.76608 -123.13447 165.51085 574.92187 -330.24485 0 649900 -330.24723 -330.24723 -28.516489 -39.732854 -26.215315 -19.601298 -330.24723 0 650000 -330.24726 -330.24726 -0.80091688 -1.1721045 -0.20753878 -1.0231074 -330.24726 0 650100 -330.24726 -330.24726 -0.32728748 -0.34939209 -0.42858404 -0.20388631 -330.24726 0 650200 -330.24726 -330.24726 0.13860655 0.19999523 0.063118976 0.15270544 -330.24726 0 650300 -330.24726 -330.24726 -0.010203246 -0.056588161 -0.088408066 0.11438649 -330.24726 0 650400 -330.24726 -330.24726 -0.0025526241 -2.2001708e-05 -0.026555903 0.018920033 -330.24726 0 650500 -330.24726 -330.24726 -0.00016099706 -0.0016682606 0.00050665163 0.00067861783 -330.24726 0 650600 -330.24726 -330.24726 1.82963e-06 -1.6176876e-06 -2.0645287e-07 7.3130304e-06 -330.24726 0 650697 -330.24726 -330.24726 4.1375876e-10 8.5209603e-10 8.8254763e-10 -4.9336738e-10 -330.24726 0 Loop time of 0.895094 on 1 procs for 878 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 = -330.244853848 -330.24726121 -330.24726121 Force two-norm initial, final = 0.785122 4.57091e-12 Force max component initial, final = 0.712437 1.37436e-12 Final line search alpha, max atom move = 1 1.37436e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71654 | 0.71654 | 0.71654 | 0.0 | 80.05 Neigh | 0.077094 | 0.077094 | 0.077094 | 0.0 | 8.61 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 2.49 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.07825 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 650697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650697 -330.20385 -330.20385 181.75493 -74.665987 134.8495 485.08129 -330.20385 0 650700 -330.20408 -330.20408 230.41189 206.36362 150.2573 334.61474 -330.20408 0 650800 -330.20554 -330.20554 -0.55752041 -0.54457905 -0.016199278 -1.1117829 -330.20554 0 650900 -330.20555 -330.20555 -0.015687339 -0.03700354 -0.043792305 0.033733828 -330.20555 0 651000 -330.20555 -330.20555 0.076364675 0.090707781 0.11767988 0.020706367 -330.20555 0 651100 -330.20555 -330.20555 -6.7699573e-05 0.00012887185 0.00014017622 -0.00047214679 -330.20555 0 651155 -330.20555 -330.20555 0.00013341959 0.00012969002 0.00012042154 0.0001501472 -330.20555 0 Loop time of 0.464366 on 1 procs for 458 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 = -330.203846069 -330.20554723 -330.20554723 Force two-norm initial, final = 0.654751 2.88297e-07 Force max component initial, final = 0.601193 1.86072e-07 Final line search alpha, max atom move = 1 1.86072e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36264 | 0.36264 | 0.36264 | 0.0 | 78.09 Neigh | 0.032384 | 0.032384 | 0.032384 | 0.0 | 6.97 Comm | 0.011451 | 0.011451 | 0.011451 | 0.0 | 2.47 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.023906 | 0.023906 | 0.023906 | 0.0 | 5.15 Other | | 0.03388 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 651155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651155 -330.17144 -330.17144 148.50572 -26.497517 100.2356 371.77908 -330.17144 0 651200 -330.17243 -330.17243 2.8224815 5.4905308 0.15898193 2.8179317 -330.17243 0 651300 -330.17245 -330.17245 0.25517483 0.20525029 0.44546167 0.11481253 -330.17245 0 651400 -330.17245 -330.17245 0.051649875 -0.059007634 0.064383259 0.149574 -330.17245 0 651500 -330.17245 -330.17245 0.058579122 0.035886511 0.07767972 0.062171135 -330.17245 0 651600 -330.17245 -330.17245 -4.6766582e-06 -2.2133299e-05 2.3907425e-05 -1.5804101e-05 -330.17245 0 651700 -330.17245 -330.17245 -3.6382513e-07 -3.6373439e-07 -3.3326365e-07 -3.9447735e-07 -330.17245 0 651725 -330.17245 -330.17245 -1.4990548e-08 -2.8910456e-09 -2.2917086e-08 -1.9163513e-08 -330.17245 0 Loop time of 0.59311 on 1 procs for 570 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 = -330.171443255 -330.172447604 -330.172447604 Force two-norm initial, final = 0.496968 4.58893e-11 Force max component initial, final = 0.460831 2.84093e-11 Final line search alpha, max atom move = 1 2.84093e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49032 | 0.49032 | 0.49032 | 0.0 | 82.67 Neigh | 0.0142 | 0.0142 | 0.0142 | 0.0 | 2.39 Comm | 0.013596 | 0.013596 | 0.013596 | 0.0 | 2.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.08 Other | | 0.07438 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 651725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651725 -330.14933 -330.14933 102.63452 4.3277412 62.33048 241.24533 -330.14933 0 651800 -330.14975 -330.14975 4.6856379 1.3662777 11.004376 1.6862599 -330.14975 0 651900 -330.14976 -330.14976 1.1136415 -0.222851 1.6003398 1.9634356 -330.14976 0 652000 -330.14976 -330.14976 1.3191645 3.6450562 0.91201566 -0.59957842 -330.14976 0 652100 -330.14976 -330.14976 -0.44770596 -0.22083664 -1.4602066 0.33792538 -330.14976 0 652200 -330.14976 -330.14976 -0.13934103 -0.39662513 -0.041542141 0.020144183 -330.14976 0 652300 -330.14976 -330.14976 -0.096618746 -0.19940748 0.17017402 -0.26062278 -330.14976 0 652400 -330.14976 -330.14976 -0.038012568 0.06008215 -0.049899132 -0.12422072 -330.14976 0 652500 -330.14976 -330.14976 -0.0011644953 -0.0033151809 7.5638656e-05 -0.00025394356 -330.14976 0 652507 -330.14976 -330.14976 0.00018602296 -0.0003194056 -0.00020711481 0.0010845893 -330.14976 0 Loop time of 0.687675 on 1 procs for 782 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.14932746 -330.149761488 -330.149761488 Force two-norm initial, final = 0.321238 1.99529e-06 Force max component initial, final = 0.299064 1.34451e-06 Final line search alpha, max atom move = 1 1.34451e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59498 | 0.59498 | 0.59498 | 0.0 | 86.52 Neigh | 0.016731 | 0.016731 | 0.016731 | 0.0 | 2.43 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 2.62 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.11 Other | | 0.05709 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 652507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652507 -330.13838 -330.13838 43.317966 7.5674298 23.286756 99.099712 -330.13838 0 652600 -330.13846 -330.13846 1.8012517 3.7837186 -1.8572749 3.4773114 -330.13846 0 652700 -330.13846 -330.13846 0.76101691 0.73484717 2.0229182 -0.4747146 -330.13846 0 652800 -330.13846 -330.13846 0.080506425 0.081211098 -0.0089526103 0.16926079 -330.13846 0 652900 -330.13846 -330.13846 0.0023125697 0.0015464185 0.0030248682 0.0023664224 -330.13846 0 653000 -330.13846 -330.13846 2.532448e-06 2.6432633e-06 3.0271197e-06 1.926961e-06 -330.13846 0 653092 -330.13846 -330.13846 -6.9657331e-10 1.4966991e-09 1.2420313e-09 -4.8284503e-09 -330.13846 0 Loop time of 0.667945 on 1 procs for 585 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 = -330.138378243 -330.138463131 -330.138463131 Force two-norm initial, final = 0.132372 1.79601e-11 Force max component initial, final = 0.122861 5.98614e-12 Final line search alpha, max atom move = 1 5.98614e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57012 | 0.57012 | 0.57012 | 0.0 | 85.35 Neigh | 0.0063679 | 0.0063679 | 0.0063679 | 0.0 | 0.95 Comm | 0.012705 | 0.012705 | 0.012705 | 0.0 | 1.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.08 Other | | 0.07816 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 653092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653092 -330.13889 -330.13889 -24.641276 -10.823357 -15.56418 -47.53629 -330.13889 0 653100 -330.13891 -330.13891 3.5507338 3.1169236 3.5578997 3.9773782 -330.13891 0 653200 -330.13892 -330.13892 1.3717433 1.6928798 1.2254723 1.1968779 -330.13892 0 653300 -330.13892 -330.13892 0.27629673 0.38490028 -0.25078326 0.69477316 -330.13892 0 653400 -330.13892 -330.13892 -0.0081702998 0.077765687 -0.1185191 0.016242512 -330.13892 0 653500 -330.13892 -330.13892 0.0014144364 0.00058910554 0.0015544685 0.002099735 -330.13892 0 653600 -330.13892 -330.13892 6.6205581e-06 6.1115373e-06 6.9762685e-06 6.7738686e-06 -330.13892 0 653700 -330.13892 -330.13892 3.7647027e-08 -2.0855767e-08 1.1076577e-07 2.3031076e-08 -330.13892 0 653724 -330.13892 -330.13892 1.5759781e-08 1.5162858e-08 1.0326166e-08 2.1790317e-08 -330.13892 0 Loop time of 0.597956 on 1 procs for 632 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.13888904 -330.138917042 -330.138917042 Force two-norm initial, final = 0.067167 4.07074e-11 Force max component initial, final = 0.0589361 2.70158e-11 Final line search alpha, max atom move = 1 2.70158e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4965 | 0.4965 | 0.4965 | 0.0 | 83.03 Neigh | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.89 Comm | 0.015334 | 0.015334 | 0.015334 | 0.0 | 2.56 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.12 Other | | 0.06796 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 653724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653724 -330.15077 -330.15077 -86.767042 -19.453647 -53.182322 -187.66516 -330.15077 0 653800 -330.15104 -330.15104 -0.40515778 3.8083876 0.50259871 -5.5264597 -330.15104 0 653900 -330.15104 -330.15104 -0.11890067 -0.12985696 -0.01466148 -0.21218356 -330.15104 0 654000 -330.15104 -330.15104 -0.086691957 -0.04331612 -0.15090943 -0.065850319 -330.15104 0 654100 -330.15104 -330.15104 -0.0061364051 0.060868057 -0.094416035 0.015138762 -330.15104 0 654172 -330.15104 -330.15104 -0.0014049518 0.0010688384 -0.00050167903 -0.0047820147 -330.15104 0 Loop time of 0.364936 on 1 procs for 448 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 = -330.150767489 -330.151042173 -330.151042173 Force two-norm initial, final = 0.252409 6.1458e-06 Force max component initial, final = 0.232665 5.92869e-06 Final line search alpha, max atom move = 1 5.92869e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3083 | 0.3083 | 0.3083 | 0.0 | 84.48 Neigh | 0.0098755 | 0.0098755 | 0.0098755 | 0.0 | 2.71 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 3.09 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.12 Other | | 0.03497 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 654172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654172 -330.17351 -330.17351 -135.10917 -1.504641 -88.800816 -315.02207 -330.17351 0 654200 -330.17424 -330.17424 6.160744 0.049060504 9.2129522 9.2202193 -330.17424 0 654300 -330.17428 -330.17428 3.0670283 3.4778918 3.6675174 2.0556756 -330.17428 0 654400 -330.17428 -330.17428 -0.083399474 -0.28812047 -0.13735591 0.17527796 -330.17428 0 654500 -330.17428 -330.17428 -0.26993227 -0.3228567 -0.28337299 -0.20356712 -330.17428 0 654600 -330.17428 -330.17428 -0.0082751109 0.1134952 0.024316929 -0.16263746 -330.17428 0 654700 -330.17428 -330.17428 0.012012013 0.011226596 0.012316761 0.01249268 -330.17428 0 654800 -330.17428 -330.17428 0.00017284138 0.0001547077 0.00016894614 0.0001948703 -330.17428 0 654821 -330.17428 -330.17428 9.5840067e-07 2.4110355e-05 -2.9252482e-05 8.0173295e-06 -330.17428 0 Loop time of 0.598005 on 1 procs for 649 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 = -330.173511265 -330.174277406 -330.174277406 Force two-norm initial, final = 0.421103 9.50433e-08 Force max component initial, final = 0.390532 3.62603e-08 Final line search alpha, max atom move = 1 3.62603e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50606 | 0.50606 | 0.50606 | 0.0 | 84.62 Neigh | 0.022808 | 0.022808 | 0.022808 | 0.0 | 3.81 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 2.76 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.10 Other | | 0.05186 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654821 -330.20601 -330.20601 -170.8645 36.325644 -121.02421 -427.89494 -330.20601 0 654900 -330.20742 -330.20742 -1.6183638 2.6561095 -7.0099513 -0.50124974 -330.20742 0 655000 -330.20744 -330.20744 0.72526675 0.199145 1.195697 0.78095825 -330.20744 0 655100 -330.20744 -330.20744 0.12709963 -0.048817098 -0.044753333 0.47486933 -330.20744 0 655197 -330.20744 -330.20744 0.077202807 0.088312327 0.07249899 0.070797105 -330.20744 0 Loop time of 0.34358 on 1 procs for 376 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 = -330.206010369 -330.20743575 -330.20743575 Force two-norm initial, final = 0.573413 0.000181652 Force max component initial, final = 0.5304 0.000109444 Final line search alpha, max atom move = 1 0.000109444 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2655 | 0.2655 | 0.2655 | 0.0 | 77.27 Neigh | 0.02667 | 0.02667 | 0.02667 | 0.0 | 7.76 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 3.10 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.11 Other | | 0.04034 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 655197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655197 -330.24634 -330.24634 -197.05789 81.049413 -148.90093 -523.32214 -330.24634 0 655200 -330.24662 -330.24662 198.02908 -18.571619 231.71035 380.94851 -330.24662 0 655300 -330.24849 -330.24849 1.5911543 0.6735786 0.72902683 3.3708575 -330.24849 0 655400 -330.2485 -330.2485 0.15808246 0.16285997 -0.12102563 0.43241303 -330.2485 0 655500 -330.2485 -330.2485 -0.00056705539 0.059478642 -0.052639477 -0.0085403316 -330.2485 0 655600 -330.2485 -330.2485 1.7179159e-05 9.0822186e-06 4.3497381e-05 -1.0421234e-06 -330.2485 0 655700 -330.2485 -330.2485 4.7443554e-08 -8.1743661e-08 -1.4400198e-07 3.6807631e-07 -330.2485 0 655705 -330.2485 -330.2485 -2.5628525e-06 2.1111425e-06 3.0488058e-06 -1.2848506e-05 -330.2485 0 Loop time of 0.595853 on 1 procs for 508 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 = -330.246339432 -330.248501463 -330.248501463 Force two-norm initial, final = 0.705991 1.66362e-08 Force max component initial, final = 0.648597 1.5926e-08 Final line search alpha, max atom move = 1 1.5926e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47044 | 0.47044 | 0.47044 | 0.0 | 78.95 Neigh | 0.030735 | 0.030735 | 0.030735 | 0.0 | 5.16 Comm | 0.037903 | 0.037903 | 0.037903 | 0.0 | 6.36 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.09 Other | | 0.05612 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 655705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655705 -330.29163 -330.29163 -217.0777 116.50437 -173.67768 -594.05979 -330.29163 0 655800 -330.29445 -330.29445 0.67098066 -5.2266366 -8.0678892 15.307468 -330.29445 0 655900 -330.29447 -330.29447 0.49073027 1.5677883 -0.059263487 -0.036334044 -330.29447 0 656000 -330.29447 -330.29447 0.86952854 1.6559783 1.2819033 -0.329296 -330.29447 0 656100 -330.29447 -330.29447 0.10879411 -0.15000607 0.072301784 0.40408661 -330.29447 0 656200 -330.29447 -330.29447 0.044337761 -0.019079523 0.046722851 0.10536996 -330.29447 0 656300 -330.29447 -330.29447 0.00080502812 0.0032262271 0.0030267716 -0.0038379143 -330.29447 0 656385 -330.29447 -330.29447 -0.00016024273 -0.00097886783 0.00071517039 -0.00021703075 -330.29447 0 Loop time of 0.685673 on 1 procs for 680 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 = -330.291626955 -330.294468802 -330.294468802 Force two-norm initial, final = 0.807203 1.57402e-06 Force max component initial, final = 0.736149 1.21251e-06 Final line search alpha, max atom move = 1 1.21251e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54708 | 0.54708 | 0.54708 | 0.0 | 79.79 Neigh | 0.072802 | 0.072802 | 0.072802 | 0.0 | 10.62 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 2.43 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.04841 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 656385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656385 -330.33795 -330.33795 -227.44961 136.04657 -194.84522 -623.55017 -330.33795 0 656400 -330.34074 -330.34074 -100.62969 -130.11966 2.2536652 -174.02309 -330.34074 0 656500 -330.34118 -330.34118 -1.5391815 -4.5550404 -4.4318862 4.369382 -330.34118 0 656600 -330.3412 -330.3412 -0.082450213 -0.49003585 -0.10559196 0.34827718 -330.3412 0 656700 -330.3412 -330.3412 -0.55149482 -0.72686425 -0.36008079 -0.56753943 -330.3412 0 656800 -330.3412 -330.3412 0.026711422 0.0073557769 -0.017466089 0.090244578 -330.3412 0 656900 -330.3412 -330.3412 0.097872833 0.085614176 0.11154099 0.096463328 -330.3412 0 657000 -330.3412 -330.3412 0.21890177 0.28368424 0.13118843 0.24183263 -330.3412 0 657100 -330.3412 -330.3412 0.012070275 0.023204071 0.004066472 0.0089402817 -330.3412 0 657200 -330.3412 -330.3412 5.2684721e-05 -4.0985974e-05 -0.00072247486 0.000921515 -330.3412 0 657300 -330.3412 -330.3412 7.6932686e-05 7.0048745e-05 8.4612808e-05 7.6136505e-05 -330.3412 0 657400 -330.3412 -330.3412 3.0563594e-08 2.4001757e-07 4.8006482e-08 -1.9633327e-07 -330.3412 0 657500 -330.3412 -330.3412 -1.6889906e-08 -1.745692e-08 -2.0108395e-08 -1.3104403e-08 -330.3412 0 657527 -330.3412 -330.3412 2.3625825e-08 2.5822592e-08 2.8848545e-09 4.217003e-08 -330.3412 0 Loop time of 1.74545 on 1 procs for 1142 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337954551 -330.341197536 -330.341197536 Force two-norm initial, final = 0.854567 6.28784e-11 Force max component initial, final = 0.772556 5.22565e-11 Final line search alpha, max atom move = 1 5.22565e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3684 | 1.3684 | 1.3684 | 0.0 | 78.40 Neigh | 0.051227 | 0.051227 | 0.051227 | 0.0 | 2.93 Comm | 0.13677 | 0.13677 | 0.13677 | 0.0 | 7.84 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.1878 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 657527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657527 -330.37994 -330.37994 -218.3384 143.1854 -208.74754 -589.45307 -330.37994 0 657600 -330.38296 -330.38296 -11.536628 -10.362137 -2.4189829 -21.828763 -330.38296 0 657700 -330.38301 -330.38301 1.9272245 4.4357229 -1.169348 2.5152986 -330.38301 0 657800 -330.38301 -330.38301 0.81402848 -0.781067 0.68245707 2.5406954 -330.38301 0 657900 -330.38301 -330.38301 -2.570267 -1.8778821 -3.476238 -2.3566809 -330.38301 0 658000 -330.38301 -330.38301 -0.013612862 -0.055965997 -0.007205415 0.022332825 -330.38301 0 658100 -330.38301 -330.38301 -0.00085966533 0.017272685 -0.021134276 0.001282595 -330.38301 0 658200 -330.38301 -330.38301 -2.2793305e-05 -5.7510621e-05 -0.00028384145 0.00027297216 -330.38301 0 658300 -330.38301 -330.38301 4.7087476e-08 1.242323e-05 1.1758077e-05 -2.4040045e-05 -330.38301 0 658345 -330.38301 -330.38301 -1.4376053e-07 -2.0361952e-07 -1.7014486e-07 -5.7517216e-08 -330.38301 0 Loop time of 0.640731 on 1 procs for 818 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 = -330.379935345 -330.383012953 -330.383012953 Force two-norm initial, final = 0.821106 3.42919e-10 Force max component initial, final = 0.730175 2.52103e-10 Final line search alpha, max atom move = 1 2.52103e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52497 | 0.52497 | 0.52497 | 0.0 | 81.93 Neigh | 0.035763 | 0.035763 | 0.035763 | 0.0 | 5.58 Comm | 0.020638 | 0.020638 | 0.020638 | 0.0 | 3.22 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.11 Other | | 0.05849 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 658345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658345 -330.4104 -330.4104 -177.76664 143.05663 -208.76881 -467.58775 -330.4104 0 658400 -330.41249 -330.41249 -52.670261 -20.84571 -73.957306 -63.207766 -330.41249 0 658500 -330.41255 -330.41255 -4.74097 -2.4413342 -4.0558479 -7.7257278 -330.41255 0 658600 -330.41256 -330.41256 -0.082058214 -0.5056664 0.38821969 -0.12872793 -330.41256 0 658700 -330.41256 -330.41256 -0.00074119216 -0.036180696 0.025382639 0.0085744805 -330.41256 0 658800 -330.41256 -330.41256 -0.0006904574 -0.0092716966 -0.0032709447 0.010471269 -330.41256 0 658900 -330.41256 -330.41256 -0.0058052847 -0.0053570939 -0.0076652556 -0.0043935047 -330.41256 0 659000 -330.41256 -330.41256 -6.6533168e-05 -8.7625687e-05 -5.3451543e-06 -0.00010662866 -330.41256 0 659033 -330.41256 -330.41256 -0.0001007678 -0.00011341668 -8.3039856e-05 -0.00010584687 -330.41256 0 Loop time of 0.596191 on 1 procs for 688 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.410401021 -330.412559753 -330.412559753 Force two-norm initial, final = 0.67975 2.21224e-07 Force max component initial, final = 0.579112 1.404e-07 Final line search alpha, max atom move = 1 1.404e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47745 | 0.47745 | 0.47745 | 0.0 | 80.08 Neigh | 0.050919 | 0.050919 | 0.050919 | 0.0 | 8.54 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 2.94 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.11 Other | | 0.04953 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659033 -330.42123 -330.42123 -91.243771 141.8535 -185.71176 -229.87305 -330.42123 0 659100 -330.42193 -330.42193 -13.723731 -23.431292 -1.6962279 -16.043673 -330.42193 0 659200 -330.42195 -330.42195 -0.97419993 3.1777956 -4.7041318 -1.3962636 -330.42195 0 659300 -330.42195 -330.42195 -0.11972132 -0.20821642 -0.19361913 0.042671591 -330.42195 0 659400 -330.42195 -330.42195 -0.025682148 -0.019554555 -0.083413323 0.025921433 -330.42195 0 659500 -330.42195 -330.42195 -0.0015231015 0.028486146 -0.034579313 0.0015238626 -330.42195 0 659600 -330.42195 -330.42195 -7.0892157e-05 -7.2277341e-05 -5.7259088e-05 -8.3140042e-05 -330.42195 0 659700 -330.42195 -330.42195 -6.0122369e-06 -6.2572947e-06 -2.3021539e-06 -9.4772621e-06 -330.42195 0 659800 -330.42195 -330.42195 8.6160944e-09 1.3492725e-08 3.3263405e-09 9.029218e-09 -330.42195 0 659822 -330.42195 -330.42195 5.2459945e-10 -1.8739575e-09 4.2855977e-09 -8.3784194e-10 -330.42195 0 Loop time of 0.634165 on 1 procs for 789 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 = -330.421227952 -330.42195164 -330.42195164 Force two-norm initial, final = 0.416404 7.90598e-12 Force max component initial, final = 0.284656 5.30758e-12 Final line search alpha, max atom move = 1 5.30758e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52476 | 0.52476 | 0.52476 | 0.0 | 82.75 Neigh | 0.02843 | 0.02843 | 0.02843 | 0.0 | 4.48 Comm | 0.019947 | 0.019947 | 0.019947 | 0.0 | 3.15 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.12 Other | | 0.06015 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659822 -330.40547 -330.40547 80.828281 175.41965 -135.38466 202.44986 -330.40547 0 659900 -330.40605 -330.40605 0.76861026 -0.58824174 0.67581936 2.2182532 -330.40605 0 660000 -330.40607 -330.40607 -0.67832853 -1.1718221 -0.73220005 -0.13096343 -330.40607 0 660100 -330.40607 -330.40607 -0.58506588 -0.73737108 -0.47907612 -0.53875045 -330.40607 0 660200 -330.40607 -330.40607 0.49706388 0.27648408 0.59018063 0.62452693 -330.40607 0 660300 -330.40607 -330.40607 0.010018914 0.020014626 -0.0021560381 0.012198154 -330.40607 0 660400 -330.40607 -330.40607 -0.0001130086 -0.00020615615 -0.00010526878 -2.760087e-05 -330.40607 0 660413 -330.40607 -330.40607 -9.367893e-06 1.9000319e-06 -8.2802805e-06 -2.172343e-05 -330.40607 0 Loop time of 0.423897 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405469922 -330.406069167 -330.406069167 Force two-norm initial, final = 0.382141 1.47857e-07 Force max component initial, final = 0.250676 4.87964e-08 Final line search alpha, max atom move = 1 4.87964e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36111 | 0.36111 | 0.36111 | 0.0 | 85.19 Neigh | 0.0098495 | 0.0098495 | 0.0098495 | 0.0 | 2.32 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 3.02 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.12 Other | | 0.03952 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 660413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660413 -330.3592 -330.3592 310.87426 236.95996 -79.228206 774.89104 -330.3592 0 660500 -330.36376 -330.36376 2.1291119 -4.921833 3.3363077 7.9728611 -330.36376 0 660600 -330.36378 -330.36378 -1.0989413 -1.1977932 -0.98749125 -1.1115394 -330.36378 0 660700 -330.36379 -330.36379 0.19031202 0.19904663 0.18823099 0.18365844 -330.36379 0 660800 -330.36379 -330.36379 0.097225021 0.11843484 0.048657694 0.12458253 -330.36379 0 660900 -330.36379 -330.36379 0.00067268326 6.8293434e-05 0.0010646402 0.00088511617 -330.36379 0 661000 -330.36379 -330.36379 -1.6967807e-07 -0.00013283045 -0.00016664012 0.00029896154 -330.36379 0 661012 -330.36379 -330.36379 -3.6069838e-06 -0.00012291721 0.00012660875 -1.4512493e-05 -330.36379 0 Loop time of 0.640416 on 1 procs for 599 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 = -330.359204564 -330.363785472 -330.363785472 Force two-norm initial, final = 1.04467 2.39529e-07 Force max component initial, final = 0.959544 1.56846e-07 Final line search alpha, max atom move = 1 1.56846e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50722 | 0.50722 | 0.50722 | 0.0 | 79.20 Neigh | 0.061043 | 0.061043 | 0.061043 | 0.0 | 9.53 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 2.32 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.08 Other | | 0.0567 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 661012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661012 -330.29045 -330.29045 430.33606 210.21193 -30.42715 1111.2234 -330.29045 0 661100 -330.29901 -330.29901 -11.975697 -4.9950884 -5.5552242 -25.376779 -330.29901 0 661200 -330.29906 -330.29906 1.3420987 -1.0877549 0.62964163 4.4844093 -330.29906 0 661300 -330.29906 -330.29906 0.87991861 0.69783448 0.49754849 1.4443729 -330.29906 0 661400 -330.29906 -330.29906 -0.015802313 -0.013024721 -0.019398782 -0.014983434 -330.29906 0 661496 -330.29906 -330.29906 -0.00019117012 -0.00023759668 -0.00065888284 0.00032296917 -330.29906 0 Loop time of 0.566758 on 1 procs for 484 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 = -330.290449386 -330.299058539 -330.299058539 Force two-norm initial, final = 1.45474 1.2557e-06 Force max component initial, final = 1.37634 8.16427e-07 Final line search alpha, max atom move = 1 8.16427e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48209 | 0.48209 | 0.48209 | 0.0 | 85.06 Neigh | 0.037367 | 0.037367 | 0.037367 | 0.0 | 6.59 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 2.28 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.07 Other | | 0.03388 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 661496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661496 -330.20883 -330.20883 474.693 142.96302 7.4913916 1273.6246 -330.20883 0 661500 -330.21186 -330.21186 -358.98466 -928.73338 -928.70267 780.48209 -330.21186 0 661600 -330.21959 -330.21959 -1.6370442 -0.46701416 -1.0259915 -3.4181268 -330.21959 0 661700 -330.21964 -330.21964 0.34671424 0.11486516 0.23587687 0.68940069 -330.21964 0 661800 -330.21964 -330.21964 0.068835956 0.093357373 0.070935431 0.042215065 -330.21964 0 661900 -330.21964 -330.21964 0.011437315 0.019341137 0.002892845 0.012077965 -330.21964 0 662000 -330.21964 -330.21964 -0.00030485916 -0.0016758181 0.0010663163 -0.00030507563 -330.21964 0 662100 -330.21964 -330.21964 -1.9231633e-05 1.6048721e-06 -4.4650498e-05 -1.4649273e-05 -330.21964 0 662200 -330.21964 -330.21964 3.1015751e-08 -3.1305647e-06 3.0126137e-07 2.9223506e-06 -330.21964 0 662271 -330.21964 -330.21964 1.0005603e-09 4.169506e-10 2.5311979e-11 2.5594184e-09 -330.21964 0 Loop time of 0.98764 on 1 procs for 775 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 = -330.20882534 -330.219640664 -330.219640664 Force two-norm initial, final = 1.64954 8.05754e-12 Force max component initial, final = 1.57796 3.1702e-12 Final line search alpha, max atom move = 1 3.1702e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81091 | 0.81091 | 0.81091 | 0.0 | 82.11 Neigh | 0.042577 | 0.042577 | 0.042577 | 0.0 | 4.31 Comm | 0.035777 | 0.035777 | 0.035777 | 0.0 | 3.62 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.08 Other | | 0.09747 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 99 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 : 662271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662271 -330.12172 -330.12172 476.94767 69.630038 30.22666 1330.9863 -330.12172 0 662300 -330.13274 -330.13274 -8.914567 -42.054837 -4.1527668 19.463903 -330.13274 0 662400 -330.13313 -330.13313 -5.9928267 0.61518384 -3.2613679 -15.332296 -330.13313 0 662500 -330.13313 -330.13313 0.20275623 -0.21732178 0.33446881 0.49112166 -330.13313 0 662600 -330.13313 -330.13313 1.4379598 0.56853854 1.3460211 2.3993198 -330.13313 0 662700 -330.13313 -330.13313 0.046923131 0.0079217167 0.1187273 0.014120379 -330.13313 0 662800 -330.13313 -330.13313 0.014355653 0.005714612 0.023070875 0.014281473 -330.13313 0 662900 -330.13313 -330.13313 0.0033183976 -0.00026105086 0.0037911453 0.0064250985 -330.13313 0 663000 -330.13313 -330.13313 -0.003171167 -0.0034583381 -0.0034100464 -0.0026451163 -330.13313 0 663100 -330.13313 -330.13313 -1.5403794e-07 -2.1168279e-07 -4.3783826e-07 1.8740723e-07 -330.13313 0 663159 -330.13313 -330.13313 -1.3247614e-10 3.7012707e-09 -2.5609437e-10 -3.8426048e-09 -330.13313 0 Loop time of 0.752777 on 1 procs for 888 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 = -330.121718738 -330.133131458 -330.133131458 Force two-norm initial, final = 1.71585 9.31976e-12 Force max component initial, final = 1.64958 4.76123e-12 Final line search alpha, max atom move = 1 4.76123e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63724 | 0.63724 | 0.63724 | 0.0 | 84.65 Neigh | 0.02882 | 0.02882 | 0.02882 | 0.0 | 3.83 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.83 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.11 Other | | 0.06443 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663159 -330.03487 -330.03487 458.67454 12.230099 43.003978 1320.7895 -330.03487 0 663200 -330.04552 -330.04552 -0.95538248 6.0823628 -12.285128 3.3366176 -330.04552 0 663300 -330.04576 -330.04576 6.3882985 -4.2114598 13.154896 10.22146 -330.04576 0 663400 -330.04576 -330.04576 0.5326881 0.72348826 0.42312606 0.45144997 -330.04576 0 663500 -330.04576 -330.04576 0.30546421 0.17563179 0.077957844 0.662803 -330.04576 0 663600 -330.04576 -330.04576 -0.053563647 0.023308616 -0.066103058 -0.1178965 -330.04576 0 663700 -330.04576 -330.04576 -0.0045664775 -0.0064011751 -0.0040669325 -0.003231325 -330.04576 0 663764 -330.04576 -330.04576 -3.8504884e-05 -5.7860717e-05 -8.0883582e-05 2.3229647e-05 -330.04576 0 Loop time of 0.476911 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034874071 -330.045763791 -330.045763791 Force two-norm initial, final = 1.69987 3.0005e-07 Force max component initial, final = 1.6375 1.0031e-07 Final line search alpha, max atom move = 1 1.0031e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38098 | 0.38098 | 0.38098 | 0.0 | 79.88 Neigh | 0.037184 | 0.037184 | 0.037184 | 0.0 | 7.80 Comm | 0.015493 | 0.015493 | 0.015493 | 0.0 | 3.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.12 Other | | 0.04257 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 663764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663764 -329.95282 -329.95282 432.0628 -17.700917 51.450122 1262.4392 -329.95282 0 663800 -329.9621 -329.9621 15.697343 35.744616 -69.401233 80.748646 -329.9621 0 663900 -329.96248 -329.96248 7.0954562 9.5375911 5.5864237 6.1623537 -329.96248 0 664000 -329.96249 -329.96249 1.2487722 -0.71609493 2.0823049 2.3801066 -329.96249 0 664100 -329.96249 -329.96249 0.14397405 -0.38392395 0.46802078 0.3478253 -329.96249 0 664200 -329.96249 -329.96249 0.10889461 0.17717001 0.058658727 0.090855097 -329.96249 0 664300 -329.96249 -329.96249 0.0057696594 0.0022346323 0.013602333 0.0014720128 -329.96249 0 664317 -329.96249 -329.96249 -0.0034551353 -0.0045684698 -0.0028491319 -0.0029478043 -329.96249 0 Loop time of 0.446407 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 = -329.952824615 -329.962490219 -329.962490219 Force two-norm initial, final = 1.62395 9.84984e-06 Force max component initial, final = 1.5657 5.66909e-06 Final line search alpha, max atom move = 1 5.66909e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36332 | 0.36332 | 0.36332 | 0.0 | 81.39 Neigh | 0.027646 | 0.027646 | 0.027646 | 0.0 | 6.19 Comm | 0.014132 | 0.014132 | 0.014132 | 0.0 | 3.17 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.04067 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 664317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664317 -329.94051 -329.94051 103.4471 36.751347 -40.487288 314.07725 -329.94051 0 664400 -329.9411 -329.9411 -1.4570554 3.5470916 -1.8026174 -6.1156403 -329.9411 0 664500 -329.94111 -329.94111 0.24205777 0.95866992 0.14685674 -0.37935335 -329.94111 0 664600 -329.94111 -329.94111 0.2547296 0.36398529 -0.32947578 0.72967929 -329.94111 0 664700 -329.94111 -329.94111 0.0013760806 -0.00011051984 0.00083652505 0.0034022366 -329.94111 0 664800 -329.94111 -329.94111 0.0038521806 -0.0033702395 -0.00029287028 0.015219652 -329.94111 0 664849 -329.94111 -329.94111 -0.00043146749 -0.00032131011 -0.00041460222 -0.00055849014 -329.94111 0 Loop time of 0.385404 on 1 procs for 532 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.940514699 -329.941107496 -329.941107496 Force two-norm initial, final = 0.407968 1.23699e-06 Force max component initial, final = 0.389656 6.92847e-07 Final line search alpha, max atom move = 1 6.92847e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32162 | 0.32162 | 0.32162 | 0.0 | 83.45 Neigh | 0.016123 | 0.016123 | 0.016123 | 0.0 | 4.18 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 3.10 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.12 Other | | 0.03514 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 664849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664849 -329.85691 -329.85691 404.12179 -21.27802 52.977512 1180.6659 -329.85691 0 664900 -329.86492 -329.86492 -2.3031426 -33.881761 44.40256 -17.430227 -329.86492 0 665000 -329.86508 -329.86508 -0.39452814 -0.50671362 2.1854193 -2.8622901 -329.86508 0 665100 -329.86508 -329.86508 0.33622028 1.4157604 -0.36081475 -0.046284783 -329.86508 0 665200 -329.86508 -329.86508 1.0500489 1.0565092 1.1538799 0.93975766 -329.86508 0 665300 -329.86508 -329.86508 -0.39205212 -1.0400328 -0.63339815 0.49727458 -329.86508 0 665400 -329.86508 -329.86508 -0.058986246 -0.10439832 -0.070355469 -0.0022049456 -329.86508 0 665500 -329.86508 -329.86508 -0.022258923 -0.080065953 -0.0084534577 0.021742642 -329.86508 0 665600 -329.86508 -329.86508 -7.5120975e-05 3.498555e-05 -0.00018081981 -7.9528666e-05 -329.86508 0 665700 -329.86508 -329.86508 -1.0607862e-08 -1.951423e-07 1.5956595e-08 1.4736212e-07 -329.86508 0 665778 -329.86508 -329.86508 4.9760283e-09 9.1725311e-09 -2.5796398e-10 6.0135177e-09 -329.86508 0 Loop time of 0.751605 on 1 procs for 929 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 = -329.856907777 -329.865077434 -329.865077434 Force two-norm initial, final = 1.51771 1.65721e-11 Force max component initial, final = 1.46491 1.13866e-11 Final line search alpha, max atom move = 1 1.13866e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6303 | 0.6303 | 0.6303 | 0.0 | 83.86 Neigh | 0.037093 | 0.037093 | 0.037093 | 0.0 | 4.94 Comm | 0.020749 | 0.020749 | 0.020749 | 0.0 | 2.76 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.11 Other | | 0.06251 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 665778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665778 -329.79279 -329.79279 345.89887 -41.763503 44.845672 1034.6144 -329.79279 0 665800 -329.79862 -329.79862 102.31655 110.73631 110.47894 85.734413 -329.79862 0 665900 -329.79896 -329.79896 -1.7614746 0.23122825 -4.0903308 -1.4253211 -329.79896 0 666000 -329.79896 -329.79896 0.49229835 0.47780625 1.1083294 -0.10924058 -329.79896 0 666100 -329.79896 -329.79896 0.74720891 0.47999081 0.20966653 1.5519694 -329.79896 0 666200 -329.79896 -329.79896 0.28825815 0.48335257 0.46137468 -0.079952796 -329.79896 0 666300 -329.79896 -329.79896 0.10470881 0.084343286 0.32622625 -0.096443102 -329.79896 0 666400 -329.79896 -329.79896 0.011210563 -0.055139625 0.014113634 0.074657679 -329.79896 0 666500 -329.79896 -329.79896 0.0034227302 0.0034585699 0.0034871938 0.003322427 -329.79896 0 666600 -329.79896 -329.79896 9.2579707e-05 9.2529606e-05 9.850758e-05 8.6701935e-05 -329.79896 0 666700 -329.79896 -329.79896 -8.0398547e-07 -7.3551836e-07 -9.2133149e-07 -7.5510655e-07 -329.79896 0 666790 -329.79896 -329.79896 8.7144511e-09 1.0239852e-08 7.7488549e-09 8.1546464e-09 -329.79896 0 Loop time of 0.944815 on 1 procs for 1012 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 = -329.792793482 -329.798962218 -329.798962218 Force two-norm initial, final = 1.33008 1.97783e-11 Force max component initial, final = 1.28412 1.27149e-11 Final line search alpha, max atom move = 1 1.27149e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78616 | 0.78616 | 0.78616 | 0.0 | 83.21 Neigh | 0.03934 | 0.03934 | 0.03934 | 0.0 | 4.16 Comm | 0.037599 | 0.037599 | 0.037599 | 0.0 | 3.98 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.12 Other | | 0.08044 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 666790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666790 -329.7387 -329.7387 279.26227 -60.428423 29.7995 868.41573 -329.7387 0 666800 -329.74231 -329.74231 -9.9383359 -374.46149 77.624541 267.02194 -329.74231 0 666900 -329.74298 -329.74298 -7.2023001 1.4924556 -13.566825 -9.5325311 -329.74298 0 667000 -329.743 -329.743 -0.2097142 0.060202628 1.136213 -1.8255583 -329.743 0 667100 -329.743 -329.743 -0.36477947 -0.2319512 -0.32447319 -0.53791402 -329.743 0 667200 -329.743 -329.743 6.6347012e-05 0.0014835492 -0.0021197118 0.00083520366 -329.743 0 667256 -329.743 -329.743 5.319866e-05 0.00059513265 -0.0006091085 0.00017357183 -329.743 0 Loop time of 0.404118 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.738698242 -329.743001304 -329.743001304 Force two-norm initial, final = 1.11742 1.09812e-06 Force max component initial, final = 1.07816 7.56378e-07 Final line search alpha, max atom move = 1 7.56378e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31849 | 0.31849 | 0.31849 | 0.0 | 78.81 Neigh | 0.034925 | 0.034925 | 0.034925 | 0.0 | 8.64 Comm | 0.013543 | 0.013543 | 0.013543 | 0.0 | 3.35 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.11 Other | | 0.0366 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667256 -329.69431 -329.69431 215.74175 -64.231978 15.097238 696.35998 -329.69431 0 667300 -329.69699 -329.69699 5.8929849 -4.6827398 61.924087 -39.562393 -329.69699 0 667400 -329.69707 -329.69707 -3.1549838 -0.27864246 -2.2627524 -6.9235566 -329.69707 0 667500 -329.69707 -329.69707 -0.59303213 0.11894194 -1.2674545 -0.63058381 -329.69707 0 667600 -329.69707 -329.69707 -1.2295376 -2.3796212 -0.32525257 -0.98373894 -329.69707 0 667700 -329.69707 -329.69707 -0.16478296 -0.20035334 -0.24448861 -0.049506919 -329.69707 0 667800 -329.69707 -329.69707 -0.056013689 0.080800007 0.036481131 -0.2853222 -329.69707 0 667900 -329.69707 -329.69707 0.0048616357 -0.04984489 -0.049092245 0.11352204 -329.69707 0 668000 -329.69707 -329.69707 -0.00089362418 -0.0077735954 -0.028874014 0.033966737 -329.69707 0 668100 -329.69707 -329.69707 0.00015143371 9.2270304e-05 7.6678498e-05 0.00028535232 -329.69707 0 668200 -329.69707 -329.69707 3.0567444e-05 3.1838961e-05 2.9156288e-05 3.0707082e-05 -329.69707 0 668300 -329.69707 -329.69707 -4.8514106e-08 -1.1885661e-07 -8.9570235e-08 6.2884526e-08 -329.69707 0 668400 -329.69707 -329.69707 2.1111322e-09 6.2903736e-09 -2.2515234e-09 2.2945463e-09 -329.69707 0 668438 -329.69707 -329.69707 -6.0175625e-08 -6.1191394e-08 -5.4056517e-08 -6.5278965e-08 -329.69707 0 Loop time of 1.43088 on 1 procs for 1182 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 = -329.694308501 -329.697068656 -329.697068656 Force two-norm initial, final = 0.897195 1.31568e-10 Force max component initial, final = 0.86475 8.10572e-11 Final line search alpha, max atom move = 1 8.10572e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2522 | 1.2522 | 1.2522 | 0.0 | 87.51 Neigh | 0.028511 | 0.028511 | 0.028511 | 0.0 | 1.99 Comm | 0.038026 | 0.038026 | 0.038026 | 0.0 | 2.66 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.08 Other | | 0.1108 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 65 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668438 -329.65966 -329.65966 161.89802 -45.995935 4.5943679 527.09562 -329.65966 0 668500 -329.66123 -329.66123 -3.5576189 10.431347 -37.231858 16.127655 -329.66123 0 668600 -329.66125 -329.66125 -2.2372177 -2.4125957 -1.7943231 -2.5047344 -329.66125 0 668700 -329.66125 -329.66125 0.21182802 0.16579583 0.2704841 0.19920414 -329.66125 0 668800 -329.66125 -329.66125 0.19775338 0.26221314 0.30396028 0.027086722 -329.66125 0 668900 -329.66125 -329.66125 0.0039903326 -0.0033479057 0.0082774526 0.0070414511 -329.66125 0 668985 -329.66125 -329.66125 0.00034486707 0.010408719 -0.00060356107 -0.0087705572 -329.66125 0 Loop time of 0.452237 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 = -329.659658523 -329.66124928 -329.66124928 Force two-norm initial, final = 0.678792 1.71384e-05 Force max component initial, final = 0.654676 1.29308e-05 Final line search alpha, max atom move = 1 1.29308e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37515 | 0.37515 | 0.37515 | 0.0 | 82.95 Neigh | 0.020823 | 0.020823 | 0.020823 | 0.0 | 4.60 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 3.07 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.12 Other | | 0.04172 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 668985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668985 -329.63527 -329.63527 116.18308 -12.650106 -1.0375169 362.23687 -329.63527 0 669000 -329.63595 -329.63595 23.16676 20.715793 40.955297 7.8291889 -329.63595 0 669100 -329.63603 -329.63603 -1.4646238 0.4250353 -0.96927392 -3.8496329 -329.63603 0 669200 -329.63603 -329.63603 -0.49148771 -0.69700883 -0.50986791 -0.2675864 -329.63603 0 669300 -329.63603 -329.63603 -0.61069795 -0.69719116 -0.90367147 -0.23123121 -329.63603 0 669400 -329.63603 -329.63603 0.0020310166 -0.019878349 0.00074657364 0.025224825 -329.63603 0 669500 -329.63603 -329.63603 0.00058198373 0.0022215837 0.0045823075 -0.00505794 -329.63603 0 669600 -329.63603 -329.63603 -2.4374872e-05 -3.8794274e-05 -4.3268377e-05 8.9380358e-06 -329.63603 0 669700 -329.63603 -329.63603 1.4043524e-07 -9.7578403e-06 8.8750503e-06 1.3040958e-06 -329.63603 0 669775 -329.63603 -329.63603 2.4303773e-08 2.4796855e-08 2.1115369e-08 2.6999096e-08 -329.63603 0 Loop time of 0.735593 on 1 procs for 790 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 = -329.63526926 -329.636034613 -329.636034613 Force two-norm initial, final = 0.465293 5.45881e-11 Force max component initial, final = 0.449978 3.35377e-11 Final line search alpha, max atom move = 1 3.35377e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60908 | 0.60908 | 0.60908 | 0.0 | 82.80 Neigh | 0.030093 | 0.030093 | 0.030093 | 0.0 | 4.09 Comm | 0.019942 | 0.019942 | 0.019942 | 0.0 | 2.71 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.11 Other | | 0.07552 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 669775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669775 -329.62191 -329.62191 68.093208 10.353483 -2.5596227 196.48576 -329.62191 0 669800 -329.62213 -329.62213 -1.4105663 -1.2866065 -4.21432 1.2692275 -329.62213 0 669900 -329.62215 -329.62215 0.64151707 1.3638918 0.42998726 0.13067213 -329.62215 0 670000 -329.62215 -329.62215 0.59208048 1.0298352 0.49338122 0.25302502 -329.62215 0 670100 -329.62215 -329.62215 0.38316359 0.32181585 0.68682084 0.14085408 -329.62215 0 670200 -329.62215 -329.62215 0.00072955525 0.021529257 -0.027513206 0.0081726149 -329.62215 0 670239 -329.62215 -329.62215 0.036723218 0.030402702 0.038349447 0.041417506 -329.62215 0 Loop time of 0.385172 on 1 procs for 464 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 = -329.621906894 -329.622145848 -329.622145848 Force two-norm initial, final = 0.253023 8.3931e-05 Force max component initial, final = 0.244104 5.14546e-05 Final line search alpha, max atom move = 1 5.14546e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32254 | 0.32254 | 0.32254 | 0.0 | 83.74 Neigh | 0.013222 | 0.013222 | 0.013222 | 0.0 | 3.43 Comm | 0.012061 | 0.012061 | 0.012061 | 0.0 | 3.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.11 Other | | 0.03681 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 670239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670239 -329.62007 -329.62007 9.5400002 3.8542836 -1.3971539 26.162871 -329.62007 0 670300 -329.62009 -329.62009 -0.087762403 -0.29648533 0.047017828 -0.013819703 -329.62009 0 670390 -329.62009 -329.62009 -0.092398555 -0.090283052 -0.093521954 -0.09339066 -329.62009 0 Loop time of 0.13626 on 1 procs for 151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.620072047 -329.620089763 -329.620089763 Force two-norm initial, final = 0.0373955 0.000214898 Force max component initial, final = 0.0325054 0.000116196 Final line search alpha, max atom move = 1 0.000116196 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11285 | 0.11285 | 0.11285 | 0.0 | 82.82 Neigh | 0.0061839 | 0.0061839 | 0.0061839 | 0.0 | 4.54 Comm | 0.0041656 | 0.0041656 | 0.0041656 | 0.0 | 3.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.12 Other | | 0.01287 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670390 -329.62981 -329.62981 -50.245292 -10.249254 0.28927312 -140.7759 -329.62981 0 670400 -329.62992 -329.62992 18.375142 4.8685153 8.4454631 41.811449 -329.62992 0 670500 -329.62994 -329.62994 1.0407016 1.857612 -0.063966451 1.3284593 -329.62994 0 670600 -329.62994 -329.62994 0.66172859 0.30209412 -0.26699233 1.950084 -329.62994 0 670700 -329.62994 -329.62994 0.26191973 0.027846078 0.52649593 0.23141719 -329.62994 0 670800 -329.62994 -329.62994 -0.095285394 -0.13423964 0.022299088 -0.17391563 -329.62994 0 670900 -329.62994 -329.62994 0.012331997 0.013693193 0.010637347 0.012665452 -329.62994 0 671000 -329.62994 -329.62994 2.8034648e-05 -0.00022965579 0.00017361519 0.00014014454 -329.62994 0 671100 -329.62994 -329.62994 4.4478411e-06 3.9973048e-06 4.3872912e-06 4.9589274e-06 -329.62994 0 671200 -329.62994 -329.62994 -6.5084783e-09 -7.9605871e-09 -7.3340763e-09 -4.2307716e-09 -329.62994 0 671260 -329.62994 -329.62994 -2.5086116e-09 -3.9737086e-09 -1.0720398e-09 -2.4800862e-09 -329.62994 0 Loop time of 1.32561 on 1 procs for 870 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.629811612 -329.629941752 -329.629941752 Force two-norm initial, final = 0.181569 9.04516e-12 Force max component initial, final = 0.174905 4.93689e-12 Final line search alpha, max atom move = 1 4.93689e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 89.64 Neigh | 0.0087016 | 0.0087016 | 0.0087016 | 0.0 | 0.66 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 1.52 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.07 Other | | 0.1075 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 671260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671260 -329.6508 -329.6508 -97.137684 1.6514022 0.83234742 -293.8968 -329.6508 0 671300 -329.65132 -329.65132 2.6930436 -1.9205247 4.4596273 5.5400282 -329.65132 0 671400 -329.65134 -329.65134 0.06892668 0.018644024 0.13155998 0.056576038 -329.65134 0 671500 -329.65134 -329.65134 0.017965629 0.040671804 0.050912676 -0.037687595 -329.65134 0 671562 -329.65134 -329.65134 0.0088605413 -0.0089988075 0.01796339 0.017617041 -329.65134 0 Loop time of 0.466266 on 1 procs for 302 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.650797681 -329.651337118 -329.651337118 Force two-norm initial, final = 0.377373 3.32914e-05 Force max component initial, final = 0.365131 2.2315e-05 Final line search alpha, max atom move = 1 2.2315e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41309 | 0.41309 | 0.41309 | 0.0 | 88.60 Neigh | 0.013251 | 0.013251 | 0.013251 | 0.0 | 2.84 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 4.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.05 Other | | 0.02011 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671562 -329.68239 -329.68239 -135.31168 32.634601 -2.0135634 -436.55608 -329.68239 0 671600 -329.68355 -329.68355 -4.0764182 -8.7532009 -1.1329708 -2.343083 -329.68355 0 671700 -329.6836 -329.6836 -0.19921775 0.44549438 -0.79555689 -0.24759074 -329.6836 0 671800 -329.6836 -329.6836 0.81226081 1.0211401 0.72266328 0.69297902 -329.6836 0 671900 -329.6836 -329.6836 -0.0019344981 -0.0054633892 -0.0048584126 0.0045183075 -329.6836 0 671960 -329.6836 -329.6836 -0.00054379181 -0.00038698678 -0.00071596183 -0.00052842683 -329.6836 0 Loop time of 0.648129 on 1 procs for 398 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682393058 -329.683600637 -329.683600637 Force two-norm initial, final = 0.561866 1.26172e-06 Force max component initial, final = 0.542319 8.89301e-07 Final line search alpha, max atom move = 1 8.89301e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51458 | 0.51458 | 0.51458 | 0.0 | 79.40 Neigh | 0.047825 | 0.047825 | 0.047825 | 0.0 | 7.38 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 3.42 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.06 Other | | 0.06307 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 671960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671960 -329.72405 -329.72405 -177.63737 54.850543 -9.3209025 -578.44176 -329.72405 0 672000 -329.72612 -329.72612 19.317984 -12.32782 34.133683 36.14809 -329.72612 0 672100 -329.72621 -329.72621 -3.2530676 -6.1417348 1.6682879 -5.2857559 -329.72621 0 672200 -329.72622 -329.72622 -0.093331032 0.0097091025 -0.13183748 -0.15786472 -329.72622 0 672300 -329.72622 -329.72622 0.00091759797 0.03043618 0.024980458 -0.052663844 -329.72622 0 672376 -329.72622 -329.72622 0.00038865635 -0.026279234 -0.0066271067 0.03407231 -329.72622 0 Loop time of 0.786504 on 1 procs for 416 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 = -329.724051528 -329.726216651 -329.726216651 Force two-norm initial, final = 0.74552 5.49946e-05 Force max component initial, final = 0.718488 4.2325e-05 Final line search alpha, max atom move = 1 4.2325e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5902 | 0.5902 | 0.5902 | 0.0 | 75.04 Neigh | 0.085562 | 0.085562 | 0.085562 | 0.0 | 10.88 Comm | 0.028257 | 0.028257 | 0.028257 | 0.0 | 3.59 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.06 Other | | 0.08196 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 119 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 : 672376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672376 -329.77574 -329.77574 -230.26136 54.220856 -21.147521 -723.85741 -329.77574 0 672400 -329.77898 -329.77898 84.134041 60.008699 150.3916 42.001827 -329.77898 0 672500 -329.7792 -329.7792 -0.94464715 -0.68548135 -1.1709508 -0.97750924 -329.7792 0 672600 -329.7792 -329.7792 -0.21411332 -0.06216847 -0.32373023 -0.25644126 -329.7792 0 672700 -329.7792 -329.7792 -0.61723287 -0.33396151 -0.19009138 -1.3276457 -329.7792 0 672800 -329.7792 -329.7792 -0.061090176 -0.062168676 -0.093035785 -0.028066068 -329.7792 0 672900 -329.7792 -329.7792 0.00098403631 0.010655432 -0.0074973266 -0.00020599658 -329.7792 0 672920 -329.7792 -329.7792 0.0014160839 -0.00093339059 -0.0016195839 0.0068012262 -329.7792 0 Loop time of 0.738807 on 1 procs for 544 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.775735879 -329.779202186 -329.779202186 Force two-norm initial, final = 0.931359 1.5426e-05 Force max component initial, final = 0.898959 8.44729e-06 Final line search alpha, max atom move = 1 8.44729e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5609 | 0.5609 | 0.5609 | 0.0 | 75.92 Neigh | 0.081371 | 0.081371 | 0.081371 | 0.0 | 11.01 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.43 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.07796 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 672920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672920 -329.83795 -329.83795 -289.28436 35.486796 -35.276409 -868.06347 -329.83795 0 673000 -329.84301 -329.84301 -5.7110887 -1.3415498 -9.2643807 -6.5273357 -329.84301 0 673100 -329.84305 -329.84305 0.37438035 1.1091068 0.029301698 -0.015267392 -329.84305 0 673200 -329.84305 -329.84305 0.54532094 2.0329132 -0.38681251 -0.010137873 -329.84305 0 673300 -329.84305 -329.84305 0.47859199 0.58474851 0.47839949 0.37262797 -329.84305 0 673400 -329.84305 -329.84305 0.004372507 0.0068773887 0.0006266618 0.0056134704 -329.84305 0 673500 -329.84305 -329.84305 1.5763382e-05 -2.8957121e-05 9.8920153e-07 7.5258065e-05 -329.84305 0 673600 -329.84305 -329.84305 -1.2292911e-06 -9.2254667e-06 3.9827529e-06 1.5548404e-06 -329.84305 0 673700 -329.84305 -329.84305 5.617043e-11 -1.7080067e-08 1.9862659e-08 -2.6140814e-09 -329.84305 0 673725 -329.84305 -329.84305 -3.3752765e-09 6.0964757e-09 -1.8126045e-08 1.9037396e-09 -329.84305 0 Loop time of 0.866432 on 1 procs for 805 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 = -329.837949307 -329.843053258 -329.843053258 Force two-norm initial, final = 1.1149 4.38451e-11 Force max component initial, final = 1.07781 2.24999e-11 Final line search alpha, max atom move = 1 2.24999e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67895 | 0.67895 | 0.67895 | 0.0 | 78.36 Neigh | 0.074456 | 0.074456 | 0.074456 | 0.0 | 8.59 Comm | 0.030646 | 0.030646 | 0.030646 | 0.0 | 3.54 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.08153 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 673725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673725 -329.91126 -329.91126 -342.98103 12.658663 -46.137307 -995.46444 -329.91126 0 673800 -329.9181 -329.9181 -10.907348 -11.64842 -14.851981 -6.221642 -329.9181 0 673900 -329.91816 -329.91816 3.2179424 2.1976794 2.2804545 5.1756934 -329.91816 0 674000 -329.91816 -329.91816 -0.25268405 -0.50956672 -0.47519363 0.2267082 -329.91816 0 674100 -329.91817 -329.91817 -0.72009629 -1.1714145 0.1636738 -1.1525482 -329.91817 0 674200 -329.91817 -329.91817 -0.057329268 -0.22393756 0.0053863973 0.046563362 -329.91817 0 674300 -329.91817 -329.91817 -0.00067369117 -0.0028757293 0.0014827297 -0.00062807394 -329.91817 0 674319 -329.91817 -329.91817 0.0023635016 -0.0001751221 0.0033951361 0.0038704908 -329.91817 0 Loop time of 0.624781 on 1 procs for 594 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911259513 -329.918165268 -329.918165268 Force two-norm initial, final = 1.27805 6.42534e-06 Force max component initial, final = 1.23565 4.805e-06 Final line search alpha, max atom move = 1 4.805e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52335 | 0.52335 | 0.52335 | 0.0 | 83.76 Neigh | 0.039699 | 0.039699 | 0.039699 | 0.0 | 6.35 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 3.03 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.04216 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 674319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674319 -329.99516 -329.99516 -377.63418 -0.99193853 -47.429386 -1084.4812 -329.99516 0 674400 -330.0036 -330.0036 25.178066 47.528753 -10.272524 38.27797 -330.0036 0 674500 -330.00368 -330.00368 0.099037244 -0.26723782 2.7879567 -2.2236072 -330.00368 0 674600 -330.00369 -330.00369 0.71999869 0.8675701 -0.68966456 1.9820905 -330.00369 0 674700 -330.00369 -330.00369 1.339068 1.4053192 0.95253561 1.6593493 -330.00369 0 674800 -330.00369 -330.00369 -0.0023756717 -0.044512411 0.024752915 0.012632481 -330.00369 0 674900 -330.00369 -330.00369 0.0058626872 -0.0094155929 0.019925961 0.0070776939 -330.00369 0 675000 -330.00369 -330.00369 -0.0045226224 -0.0072213421 -0.0028366459 -0.0035098793 -330.00369 0 675100 -330.00369 -330.00369 -0.0009917601 0.002710185 -0.0028279309 -0.0028575343 -330.00369 0 675200 -330.00369 -330.00369 4.7153676e-05 4.4140291e-05 3.5616852e-05 6.1703886e-05 -330.00369 0 675205 -330.00369 -330.00369 -2.539373e-07 9.4504455e-07 3.1812461e-06 -4.8881025e-06 -330.00369 0 Loop time of 0.731412 on 1 procs for 886 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 = -329.995164344 -330.003686005 -330.003686005 Force two-norm initial, final = 1.39323 1.10215e-08 Force max component initial, final = 1.3457 6.06652e-09 Final line search alpha, max atom move = 1 6.06652e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60885 | 0.60885 | 0.60885 | 0.0 | 83.24 Neigh | 0.035429 | 0.035429 | 0.035429 | 0.0 | 4.84 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 2.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.11 Other | | 0.06506 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675205 -330.08702 -330.08702 -391.73621 -11.779896 -39.137158 -1124.2916 -330.08702 0 675300 -330.09659 -330.09659 5.2872599 3.2955134 16.22267 -3.6564034 -330.09659 0 675400 -330.09668 -330.09668 0.11747797 -1.9308234 0.046708783 2.2365486 -330.09668 0 675500 -330.09668 -330.09668 -0.21132396 -1.2278037 -0.083910762 0.67774258 -330.09668 0 675600 -330.09668 -330.09668 0.025482371 0.0057999838 0.023422055 0.047225076 -330.09668 0 675700 -330.09668 -330.09668 0.0022164948 -0.032366882 -0.0066876561 0.045704022 -330.09668 0 Loop time of 0.413794 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 = -330.087018885 -330.096679372 -330.096679372 Force two-norm initial, final = 1.44617 7.07337e-05 Force max component initial, final = 1.39461 5.67045e-05 Final line search alpha, max atom move = 1 5.67045e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31535 | 0.31535 | 0.31535 | 0.0 | 76.21 Neigh | 0.050383 | 0.050383 | 0.050383 | 0.0 | 12.18 Comm | 0.013828 | 0.013828 | 0.013828 | 0.0 | 3.34 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.11 Other | | 0.0337 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 140 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 : 675700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675700 -330.1822 -330.1822 -393.37819 -37.592084 -25.711484 -1116.831 -330.1822 0 675800 -330.19231 -330.19231 4.2187927 5.6674675 3.4807449 3.5081657 -330.19231 0 675900 -330.19238 -330.19238 -0.40281957 -1.1697072 -0.49168679 0.45293529 -330.19238 0 676000 -330.19238 -330.19238 -0.58339001 -0.13307488 -0.80429129 -0.81280386 -330.19238 0 676100 -330.19238 -330.19238 1.3527695 0.66457697 1.8283785 1.5653531 -330.19238 0 676200 -330.19238 -330.19238 0.0020990534 0.0031134941 0.0016484538 0.0015352123 -330.19238 0 676300 -330.19238 -330.19238 0.00025358603 0.0014697155 3.5634242e-05 -0.00074459164 -330.19238 0 676338 -330.19238 -330.19238 1.6442847e-05 2.5193169e-05 1.603059e-05 8.1047833e-06 -330.19238 0 Loop time of 0.653394 on 1 procs for 638 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 = -330.182198132 -330.192381943 -330.192381943 Force two-norm initial, final = 1.43939 5.02321e-08 Force max component initial, final = 1.38487 3.12218e-08 Final line search alpha, max atom move = 1 3.12218e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.543 | 0.543 | 0.543 | 0.0 | 83.10 Neigh | 0.034171 | 0.034171 | 0.034171 | 0.0 | 5.23 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 2.50 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.09 Other | | 0.05916 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 676338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676338 -330.27479 -330.27479 -380.51901 -78.613316 -5.7294898 -1057.2142 -330.27479 0 676400 -330.2845 -330.2845 65.520085 -14.152646 82.773618 127.93928 -330.2845 0 676500 -330.28464 -330.28464 1.6828506 1.6412463 1.633644 1.7736614 -330.28464 0 676600 -330.28464 -330.28464 2.0460959 0.72932316 1.6091854 3.7997792 -330.28464 0 676700 -330.28464 -330.28464 4.4251044 5.4957855 3.1464325 4.6330952 -330.28464 0 676800 -330.28464 -330.28464 -0.30384259 -1.0100467 0.20008519 -0.10156626 -330.28464 0 676900 -330.28464 -330.28464 -0.30311257 -0.48121864 -0.19336127 -0.2347578 -330.28464 0 677000 -330.28464 -330.28464 -0.040314688 -0.19909035 0.048783494 0.029362792 -330.28464 0 677100 -330.28464 -330.28464 -0.0033436939 -0.010471418 -0.020158043 0.020598379 -330.28464 0 677196 -330.28464 -330.28464 -0.00040139792 -0.00037705303 -0.00033348366 -0.00049365708 -330.28464 0 Loop time of 0.648139 on 1 procs for 858 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 = -330.274793138 -330.284643072 -330.284643072 Force two-norm initial, final = 1.36728 1.02644e-06 Force max component initial, final = 1.31051 6.12082e-07 Final line search alpha, max atom move = 1 6.12082e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54002 | 0.54002 | 0.54002 | 0.0 | 83.32 Neigh | 0.028904 | 0.028904 | 0.028904 | 0.0 | 4.46 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 3.35 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.11 Other | | 0.05664 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 677196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677196 -330.35758 -330.35758 -339.13259 -119.36975 26.314284 -924.34229 -330.35758 0 677200 -330.36023 -330.36023 -900.66666 -1027.7055 -1592.6163 -81.678187 -330.36023 0 677300 -330.36585 -330.36585 -40.930446 5.4388411 -85.868474 -42.361705 -330.36585 0 677400 -330.36586 -330.36586 0.19393642 0.092062136 0.54966735 -0.059920216 -330.36586 0 677500 -330.36586 -330.36586 0.3556561 0.40365985 0.36618784 0.29712061 -330.36586 0 677600 -330.36586 -330.36586 -0.054665991 -0.16916149 -0.10340146 0.10856497 -330.36586 0 677700 -330.36586 -330.36586 -0.016172176 -0.030184444 -0.013535909 -0.0047961752 -330.36586 0 677800 -330.36586 -330.36586 2.6917262e-07 -3.6989469e-06 -0.00042262348 0.00042712994 -330.36586 0 677854 -330.36586 -330.36586 -9.486874e-05 -0.0004176637 -1.3334117e-05 0.0001463916 -330.36586 0 Loop time of 0.554299 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 = -330.35758338 -330.36586159 -330.36586159 Force two-norm initial, final = 1.20373 5.93922e-07 Force max component initial, final = 1.14543 5.17334e-07 Final line search alpha, max atom move = 1 5.17334e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44695 | 0.44695 | 0.44695 | 0.0 | 80.63 Neigh | 0.039252 | 0.039252 | 0.039252 | 0.0 | 7.08 Comm | 0.017642 | 0.017642 | 0.017642 | 0.0 | 3.18 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.11 Other | | 0.04968 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677854 -330.42235 -330.42235 -254.60347 -144.55888 68.931091 -688.18263 -330.42235 0 677900 -330.42747 -330.42747 13.218036 11.86583 14.94289 12.845387 -330.42747 0 678000 -330.42762 -330.42762 -0.10217575 -5.733143 7.9268449 -2.5002292 -330.42762 0 678100 -330.42763 -330.42763 1.1639214 1.7951026 -0.71949102 2.4161527 -330.42763 0 678200 -330.42763 -330.42763 0.0054794437 0.0012679218 0.015823281 -0.00065287167 -330.42763 0 678300 -330.42763 -330.42763 0.00033388438 0.00016633548 0.00081236379 2.2953868e-05 -330.42763 0 678400 -330.42763 -330.42763 1.7651811e-06 5.728954e-08 2.4285528e-06 2.8097008e-06 -330.42763 0 678500 -330.42763 -330.42763 2.3834762e-09 -1.2980076e-09 9.3431727e-09 -8.947364e-10 -330.42763 0 678531 -330.42763 -330.42763 1.1138676e-09 1.2804326e-09 1.8185552e-09 2.4261484e-10 -330.42763 0 Loop time of 0.568901 on 1 procs for 677 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 = -330.422350616 -330.427628363 -330.427628363 Force two-norm initial, final = 0.912494 7.22593e-12 Force max component initial, final = 0.852542 2.34014e-12 Final line search alpha, max atom move = 1 2.34014e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4743 | 0.4743 | 0.4743 | 0.0 | 83.37 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 4.01 Comm | 0.017303 | 0.017303 | 0.017303 | 0.0 | 3.04 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.11 Other | | 0.05368 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 678531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678531 -330.46214 -330.46214 -127.18352 -143.38078 114.06662 -352.23641 -330.46214 0 678600 -330.46379 -330.46379 -2.9573195 28.786746 -20.376993 -17.281711 -330.46379 0 678700 -330.46383 -330.46383 -1.4592867 -1.3636696 -5.4175225 2.4033321 -330.46383 0 678800 -330.46383 -330.46383 -1.9934616 0.90978445 -3.5255975 -3.3645716 -330.46383 0 678900 -330.46383 -330.46383 0.043620325 0.079435337 0.33343659 -0.28201095 -330.46383 0 679000 -330.46383 -330.46383 0.0018413594 0.040189627 -0.020994826 -0.013670722 -330.46383 0 679100 -330.46383 -330.46383 2.1132336e-06 -5.8397532e-05 4.9073862e-06 5.9829846e-05 -330.46383 0 679111 -330.46383 -330.46383 -1.2199756e-05 5.1326086e-05 -0.0001303951 4.2469746e-05 -330.46383 0 Loop time of 0.551542 on 1 procs for 580 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 = -330.462140503 -330.463831233 -330.463831233 Force two-norm initial, final = 0.511142 1.84346e-07 Force max component initial, final = 0.43626 1.61445e-07 Final line search alpha, max atom move = 1 1.61445e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43875 | 0.43875 | 0.43875 | 0.0 | 79.55 Neigh | 0.041455 | 0.041455 | 0.041455 | 0.0 | 7.52 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 3.69 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.12 Other | | 0.05024 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 679111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679111 -330.47432 -330.47432 6.2222671 -138.33497 163.05969 -6.0579207 -330.47432 0 679200 -330.47446 -330.47446 -0.25712689 -0.92020229 -0.33274252 0.48156413 -330.47446 0 679300 -330.47446 -330.47446 -0.20501622 -0.26629018 -0.014161618 -0.33459687 -330.47446 0 679400 -330.47446 -330.47446 -0.062192405 0.2398614 -0.094437407 -0.3320012 -330.47446 0 679500 -330.47446 -330.47446 0.0031279166 -0.00013453199 0.0018433933 0.0076748885 -330.47446 0 679600 -330.47446 -330.47446 2.7935694e-06 2.7644201e-06 1.1151961e-05 -5.5356726e-06 -330.47446 0 679700 -330.47446 -330.47446 -4.0740938e-07 -2.875197e-07 -4.9958071e-07 -4.3512773e-07 -330.47446 0 679770 -330.47446 -330.47446 -3.2157036e-09 -1.3779874e-09 -5.1774404e-09 -3.0916831e-09 -330.47446 0 Loop time of 0.563889 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.474321661 -330.47445914 -330.47445914 Force two-norm initial, final = 0.267433 1.10619e-11 Force max component initial, final = 0.20193 6.4103e-12 Final line search alpha, max atom move = 1 6.4103e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47512 | 0.47512 | 0.47512 | 0.0 | 84.26 Neigh | 0.016328 | 0.016328 | 0.016328 | 0.0 | 2.90 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 3.05 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.13 Other | | 0.05441 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 679770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679770 -330.46102 -330.46102 126.37198 -150.47785 217.49829 312.09549 -330.46102 0 679800 -330.46189 -330.46189 -10.518685 -16.627976 -20.285339 5.3572592 -330.46189 0 679900 -330.46195 -330.46195 10.067165 1.5743885 25.17966 3.4474475 -330.46195 0 680000 -330.46196 -330.46196 -0.086461314 -0.12497513 -0.12701068 -0.0073981326 -330.46196 0 680100 -330.46196 -330.46196 -0.034291215 -0.039732168 -0.030850766 -0.032290712 -330.46196 0 680138 -330.46196 -330.46196 -0.013711371 -0.015136321 -0.012626762 -0.013371032 -330.46196 0 Loop time of 0.353546 on 1 procs for 368 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.461015384 -330.461955633 -330.461955633 Force two-norm initial, final = 0.520178 3.49787e-05 Force max component initial, final = 0.386495 1.87518e-05 Final line search alpha, max atom move = 1 1.87518e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26325 | 0.26325 | 0.26325 | 0.0 | 74.46 Neigh | 0.047775 | 0.047775 | 0.047775 | 0.0 | 13.51 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 3.42 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.10 Other | | 0.03001 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 680138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680138 -330.42932 -330.42932 190.29125 -168.87546 238.26979 501.4794 -330.42932 0 680200 -330.43141 -330.43141 -0.3289387 -2.1009541 0.54289928 0.57123877 -330.43141 0 680300 -330.43144 -330.43144 2.4233199 5.1079361 1.17106 0.99096357 -330.43144 0 680400 -330.43144 -330.43144 0.5104185 0.35474379 0.026564947 1.1499468 -330.43144 0 680500 -330.43145 -330.43145 0.027208111 0.002072877 0.051738612 0.027812843 -330.43145 0 680600 -330.43145 -330.43145 0.0005419101 0.014887816 -0.044913474 0.031651389 -330.43145 0 680659 -330.43145 -330.43145 -5.4652472e-05 0.00011623406 0.0013517221 -0.0016319136 -330.43145 0 Loop time of 0.464175 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429321709 -330.431445372 -330.431445372 Force two-norm initial, final = 0.74261 2.70031e-06 Force max component initial, final = 0.621083 2.02085e-06 Final line search alpha, max atom move = 1 2.02085e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38004 | 0.38004 | 0.38004 | 0.0 | 81.87 Neigh | 0.026232 | 0.026232 | 0.026232 | 0.0 | 5.65 Comm | 0.014363 | 0.014363 | 0.014363 | 0.0 | 3.09 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.11 Other | | 0.04292 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 680659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680659 -330.38717 -330.38717 210.67033 -177.99923 231.56945 578.44076 -330.38717 0 680700 -330.38976 -330.38976 -0.15729665 20.924002 3.9005278 -25.29642 -330.38976 0 680800 -330.38984 -330.38984 -0.98340515 -3.4731628 6.6466193 -6.1236719 -330.38984 0 680900 -330.38985 -330.38985 -1.4299511 -0.81586589 -2.6155565 -0.85843084 -330.38985 0 681000 -330.38985 -330.38985 0.12399479 0.034087499 0.87312608 -0.5352292 -330.38985 0 681100 -330.38985 -330.38985 -0.12191703 -0.053791051 -0.059367562 -0.25259247 -330.38985 0 681200 -330.38985 -330.38985 -0.024372826 -0.071894941 -0.0026974464 0.0014739085 -330.38985 0 681300 -330.38985 -330.38985 -0.026137348 -0.023278891 -0.046238209 -0.0088949457 -330.38985 0 681400 -330.38985 -330.38985 -0.0083328302 0.038540915 -0.018331687 -0.045207718 -330.38985 0 681500 -330.38985 -330.38985 -0.0011811731 -0.0012984881 -0.0013342524 -0.00091077868 -330.38985 0 681600 -330.38985 -330.38985 -8.7503819e-08 5.9027302e-06 -5.0705639e-06 -1.0946777e-06 -330.38985 0 681700 -330.38985 -330.38985 -4.2896e-08 -1.4700637e-07 4.6219352e-08 -2.7900986e-08 -330.38985 0 681734 -330.38985 -330.38985 -7.7005564e-10 -7.857884e-11 -1.1824634e-09 -1.0491247e-09 -330.38985 0 Loop time of 0.96175 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387171459 -330.389851118 -330.389851118 Force two-norm initial, final = 0.830864 7.2903e-12 Force max component initial, final = 0.716491 1.62483e-12 Final line search alpha, max atom move = 1 1.62483e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79125 | 0.79125 | 0.79125 | 0.0 | 82.27 Neigh | 0.047554 | 0.047554 | 0.047554 | 0.0 | 4.94 Comm | 0.029821 | 0.029821 | 0.029821 | 0.0 | 3.10 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.03 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.13 Other | | 0.09165 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 681734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681734 -330.34096 -330.34096 207.45509 -169.33267 209.53401 582.16392 -330.34096 0 681800 -330.34355 -330.34355 -5.1561662 -8.4124292 4.6779373 -11.734007 -330.34355 0 681900 -330.34358 -330.34358 -0.2038543 -0.060634577 -1.0887208 0.53779246 -330.34358 0 682000 -330.34358 -330.34358 -0.64565119 -1.3953037 -0.55888517 0.017235264 -330.34358 0 682100 -330.34358 -330.34358 0.39561318 0.24477677 1.4198824 -0.47781967 -330.34358 0 682200 -330.34358 -330.34358 0.15447796 0.17005275 -0.013389172 0.30677031 -330.34358 0 682300 -330.34358 -330.34358 0.038615206 0.14074708 -0.017215739 -0.0076857249 -330.34358 0 682400 -330.34358 -330.34358 0.090562086 0.19106431 0.13480187 -0.05417992 -330.34358 0 682500 -330.34358 -330.34358 -0.0017040994 0.0056968557 -0.012974175 0.0021650212 -330.34358 0 682600 -330.34358 -330.34358 -8.3863214e-06 -9.7492921e-05 0.00011311641 -4.0782456e-05 -330.34358 0 682700 -330.34358 -330.34358 -3.5604735e-05 -4.8716279e-05 -1.9884969e-05 -3.8212955e-05 -330.34358 0 682779 -330.34358 -330.34358 2.2388969e-08 -2.3706956e-08 -5.5591855e-09 9.6433047e-08 -330.34358 0 Loop time of 0.915082 on 1 procs for 1045 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 = -330.340956494 -330.343580783 -330.343580783 Force two-norm initial, final = 0.823206 2.34109e-10 Force max component initial, final = 0.721202 1.19446e-10 Final line search alpha, max atom move = 1 1.19446e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77727 | 0.77727 | 0.77727 | 0.0 | 84.94 Neigh | 0.022374 | 0.022374 | 0.022374 | 0.0 | 2.44 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 2.95 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.12 Other | | 0.08713 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 682779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682779 -330.29575 -330.29575 192.40501 -138.25592 179.63173 535.83923 -330.29575 0 682800 -330.29777 -330.29777 -36.077783 -79.538643 18.451107 -47.145814 -330.29777 0 682900 -330.29793 -330.29793 -0.56897536 -1.1497538 -0.47238938 -0.084782914 -330.29793 0 683000 -330.29793 -330.29793 0.52089603 0.64463836 -0.14462428 1.062674 -330.29793 0 683100 -330.29793 -330.29793 0.18694672 0.16995369 0.33367458 0.057211871 -330.29793 0 683200 -330.29793 -330.29793 -0.020950374 -0.089679845 0.03939794 -0.012569217 -330.29793 0 683279 -330.29793 -330.29793 -0.0058665173 -0.027839423 0.0086201473 0.001619724 -330.29793 0 Loop time of 0.505899 on 1 procs for 500 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 = -330.295749429 -330.297927493 -330.297927493 Force two-norm initial, final = 0.747246 4.09671e-05 Force max component initial, final = 0.663903 3.45047e-05 Final line search alpha, max atom move = 1 3.45047e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40456 | 0.40456 | 0.40456 | 0.0 | 79.97 Neigh | 0.039746 | 0.039746 | 0.039746 | 0.0 | 7.86 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 2.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.11 Other | | 0.04591 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 683279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683279 -330.25558 -330.25558 171.67066 -86.090718 145.76706 455.33563 -330.25558 0 683300 -330.25706 -330.25706 -0.19759179 -0.16521422 -6.3193172 5.891756 -330.25706 0 683400 -330.25714 -330.25714 -2.3094197 -2.1531937 -0.3857087 -4.3893568 -330.25714 0 683500 -330.25714 -330.25714 0.070333714 -0.064021825 -0.043770854 0.31879382 -330.25714 0 683558 -330.25714 -330.25714 -0.0013983791 -0.010549579 0.0060882073 0.00026623473 -330.25714 0 Loop time of 0.306409 on 1 procs for 279 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 = -330.255581952 -330.257143422 -330.257143422 Force two-norm initial, final = 0.624726 1.52388e-05 Force max component initial, final = 0.564233 1.30759e-05 Final line search alpha, max atom move = 1 1.30759e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23914 | 0.23914 | 0.23914 | 0.0 | 78.05 Neigh | 0.035954 | 0.035954 | 0.035954 | 0.0 | 11.73 Comm | 0.0080864 | 0.0080864 | 0.0080864 | 0.0 | 2.64 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.10 Other | | 0.02286 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 683558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683558 -330.22354 -330.22354 143.05688 -29.193417 108.30677 350.05727 -330.22354 0 683600 -330.22445 -330.22445 -19.723964 -10.764102 -29.923292 -18.484499 -330.22445 0 683700 -330.22447 -330.22447 -0.16004947 -0.3261435 -0.83640902 0.68240413 -330.22447 0 683800 -330.22447 -330.22447 0.57711139 0.030909751 0.66514982 1.0352746 -330.22447 0 683900 -330.22447 -330.22447 -0.10126164 -0.092327066 -0.19048516 -0.020972708 -330.22447 0 684000 -330.22447 -330.22447 -0.0067683486 -0.0047593196 -0.0099747844 -0.0055709417 -330.22447 0 684100 -330.22447 -330.22447 -3.0001391e-05 -6.2697998e-05 2.4131373e-05 -5.1437549e-05 -330.22447 0 684200 -330.22447 -330.22447 -1.4698856e-09 2.1452248e-08 2.9020343e-09 -2.8763939e-08 -330.22447 0 684296 -330.22447 -330.22447 2.8421595e-09 3.0281214e-09 3.3900576e-09 2.1082995e-09 -330.22447 0 Loop time of 0.632346 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.223537995 -330.224469088 -330.224469088 Force two-norm initial, final = 0.473492 7.41871e-12 Force max component initial, final = 0.43383 4.20172e-12 Final line search alpha, max atom move = 1 4.20172e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53388 | 0.53388 | 0.53388 | 0.0 | 84.43 Neigh | 0.017122 | 0.017122 | 0.017122 | 0.0 | 2.71 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 2.98 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.12 Other | | 0.06162 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 684296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684296 -330.20163 -330.20163 99.845396 7.4554155 67.084767 224.996 -330.20163 0 684300 -330.20174 -330.20174 -59.364119 -137.14288 -201.70176 160.75228 -330.20174 0 684400 -330.20202 -330.20202 -0.18604568 0.80418238 0.071006111 -1.4333255 -330.20202 0 684500 -330.20203 -330.20203 -0.45788495 -0.61901813 -0.65812389 -0.096512837 -330.20203 0 684600 -330.20203 -330.20203 -0.38353851 -0.79121448 0.4248697 -0.78427076 -330.20203 0 684700 -330.20203 -330.20203 -0.00071134653 0.0089592507 -0.020698849 0.0096055585 -330.20203 0 684792 -330.20203 -330.20203 8.9054293e-05 0.00012427982 -0.0001693694 0.00031225246 -330.20203 0 Loop time of 0.406775 on 1 procs for 496 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.201625525 -330.202026231 -330.202026231 Force two-norm initial, final = 0.303189 7.51703e-07 Force max component initial, final = 0.27887 3.87015e-07 Final line search alpha, max atom move = 1 3.87015e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33728 | 0.33728 | 0.33728 | 0.0 | 82.92 Neigh | 0.01863 | 0.01863 | 0.01863 | 0.0 | 4.58 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 3.09 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.11 Other | | 0.03772 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 684792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684792 -330.19082 -330.19082 39.386739 8.9567796 23.604157 85.59928 -330.19082 0 684800 -330.19087 -330.19087 -10.669107 -35.607321 22.023788 -18.423787 -330.19087 0 684900 -330.19089 -330.19089 -0.44893439 -0.83533892 0.16381714 -0.67528138 -330.19089 0 685000 -330.19089 -330.19089 -1.1423278 -0.32493665 -2.0206796 -1.0813672 -330.19089 0 685100 -330.19089 -330.19089 -0.41559745 -0.79071054 0.25685108 -0.71293289 -330.19089 0 685200 -330.19089 -330.19089 0.010584945 -0.024040335 0.22433228 -0.16853711 -330.19089 0 685300 -330.19089 -330.19089 3.9655922e-05 -0.00014210899 -0.00040728127 0.00066835803 -330.19089 0 685400 -330.19089 -330.19089 2.8307402e-05 0.0002847167 -0.0007952346 0.00059544011 -330.19089 0 685500 -330.19089 -330.19089 1.2517866e-06 5.3450458e-05 -8.4037202e-05 3.4342103e-05 -330.19089 0 685574 -330.19089 -330.19089 1.0795121e-08 5.0119213e-08 6.6456609e-08 -8.4190459e-08 -330.19089 0 Loop time of 0.657796 on 1 procs for 782 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 = -330.190819726 -330.190893267 -330.190893267 Force two-norm initial, final = 0.116473 1.58688e-10 Force max component initial, final = 0.106104 1.04357e-10 Final line search alpha, max atom move = 1 1.04357e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56578 | 0.56578 | 0.56578 | 0.0 | 86.01 Neigh | 0.0065179 | 0.0065179 | 0.0065179 | 0.0 | 0.99 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 2.94 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.13 Other | | 0.06518 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685574 -330.1914 -330.1914 -31.119383 -14.115111 -20.195086 -59.047953 -330.1914 0 685600 -330.19143 -330.19143 -1.1839493 -5.3875237 -2.0032512 3.838927 -330.19143 0 685700 -330.19143 -330.19143 -1.3386759 -2.5730198 0.059674964 -1.502683 -330.19143 0 685800 -330.19143 -330.19143 0.29686732 0.90364096 -0.22466196 0.21162298 -330.19143 0 685900 -330.19143 -330.19143 0.26937808 -0.36174661 0.54654925 0.62333161 -330.19143 0 686000 -330.19143 -330.19143 0.0026880342 0.017243671 -0.083671436 0.074491867 -330.19143 0 686100 -330.19143 -330.19143 0.00054089978 0.00040499132 0.00056383981 0.00065386822 -330.19143 0 686200 -330.19143 -330.19143 3.9913582e-07 9.474973e-06 -2.4643167e-06 -5.8132489e-06 -330.19143 0 686235 -330.19143 -330.19143 -5.0666841e-07 -1.9756477e-06 1.041997e-06 -5.8635455e-07 -330.19143 0 Loop time of 0.525339 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 = -330.191395264 -330.191429083 -330.191429083 Force two-norm initial, final = 0.08269 3.03892e-09 Force max component initial, final = 0.0731946 2.44893e-09 Final line search alpha, max atom move = 1 2.44893e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45124 | 0.45124 | 0.45124 | 0.0 | 85.89 Neigh | 0.0074623 | 0.0074623 | 0.0074623 | 0.0 | 1.42 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 2.96 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.12 Other | | 0.0503 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 686235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686235 -330.20326 -330.20326 -94.453895 -24.899341 -62.301691 -196.16065 -330.20326 0 686300 -330.20355 -330.20355 11.135291 11.149946 19.732926 2.5230001 -330.20355 0 686400 -330.20355 -330.20355 0.78715703 -0.12735939 0.44979782 2.0390327 -330.20355 0 686500 -330.20355 -330.20355 0.82456142 -0.28191189 0.92813566 1.8274605 -330.20355 0 686600 -330.20356 -330.20356 0.16757434 0.36514068 0.011445305 0.12613703 -330.20356 0 686700 -330.20356 -330.20356 -0.18423466 -0.12165008 -0.1065862 -0.3244677 -330.20356 0 686800 -330.20356 -330.20356 -0.0012906281 0.017707072 0.11147001 -0.13304897 -330.20356 0 686900 -330.20356 -330.20356 -0.058088253 -0.092121092 -0.045636386 -0.036507281 -330.20356 0 687000 -330.20356 -330.20356 -0.0080417489 -0.0083680591 -0.0084775276 -0.0072796601 -330.20356 0 687100 -330.20356 -330.20356 -5.3070233e-07 4.0641771e-07 -8.4458006e-06 6.4472759e-06 -330.20356 0 687200 -330.20356 -330.20356 2.5391241e-08 -7.9224664e-08 3.7037346e-08 1.1836104e-07 -330.20356 0 687231 -330.20356 -330.20356 -3.1467142e-09 -5.9677098e-09 3.8948634e-09 -7.3672964e-09 -330.20356 0 Loop time of 0.857096 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 = -330.203264027 -330.20355596 -330.20355596 Force two-norm initial, final = 0.2661 1.3231e-11 Force max component initial, final = 0.24315 9.13211e-12 Final line search alpha, max atom move = 1 9.13211e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7292 | 0.7292 | 0.7292 | 0.0 | 85.08 Neigh | 0.016321 | 0.016321 | 0.016321 | 0.0 | 1.90 Comm | 0.025434 | 0.025434 | 0.025434 | 0.0 | 2.97 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.12 Other | | 0.08491 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 37 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 : 687231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687231 -330.22587 -330.22587 -140.48377 -2.4426783 -101.17735 -317.83128 -330.22587 0 687300 -330.22664 -330.22664 -0.88768241 -1.2660892 0.73044753 -2.1274055 -330.22664 0 687400 -330.22665 -330.22665 -1.3719804 -0.84193569 -1.4763801 -1.7976254 -330.22665 0 687500 -330.22665 -330.22665 -0.031888852 -0.11335825 0.080891022 -0.063199329 -330.22665 0 687600 -330.22665 -330.22665 0.026234004 -0.17147634 0.18438106 0.065797295 -330.22665 0 687700 -330.22665 -330.22665 -0.00028691244 0.0027177832 0.0015866629 -0.0051651834 -330.22665 0 687800 -330.22665 -330.22665 -3.0425741e-05 5.8852268e-06 3.5983949e-05 -0.0001331464 -330.22665 0 687900 -330.22665 -330.22665 3.0649086e-09 1.2159903e-07 -5.7300153e-08 -5.5104152e-08 -330.22665 0 687909 -330.22665 -330.22665 -4.3017611e-09 8.8108283e-08 -7.1116637e-08 -2.989693e-08 -330.22665 0 Loop time of 0.586587 on 1 procs for 678 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 = -330.225874116 -330.226649788 -330.226649788 Force two-norm initial, final = 0.428288 1.84643e-10 Force max component initial, final = 0.393936 1.0919e-10 Final line search alpha, max atom move = 1 1.0919e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48916 | 0.48916 | 0.48916 | 0.0 | 83.39 Neigh | 0.021997 | 0.021997 | 0.021997 | 0.0 | 3.75 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 3.07 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.12 Other | | 0.05659 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 687909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687909 -330.25785 -330.25785 -171.09957 44.773991 -135.74833 -422.32436 -330.25785 0 688000 -330.25923 -330.25923 -2.5736344 0.78721773 -1.2967363 -7.2113845 -330.25923 0 688100 -330.25925 -330.25925 -0.038861689 -0.035187822 -0.065916631 -0.015480613 -330.25925 0 688200 -330.25925 -330.25925 -0.0052126701 0.010191565 0.024321698 -0.050151273 -330.25925 0 688300 -330.25925 -330.25925 6.1851735e-05 -0.00064943908 -0.00067350161 0.0015084959 -330.25925 0 688400 -330.25925 -330.25925 2.6136477e-06 7.182412e-06 5.0585579e-06 -4.4000268e-06 -330.25925 0 688408 -330.25925 -330.25925 3.7505111e-06 2.8046103e-06 4.7620304e-06 3.6848926e-06 -330.25925 0 Loop time of 0.43835 on 1 procs for 499 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 = -330.25784955 -330.259245809 -330.259245809 Force two-norm initial, final = 0.572039 8.68386e-09 Force max component initial, final = 0.523389 5.90097e-09 Final line search alpha, max atom move = 1 5.90097e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35172 | 0.35172 | 0.35172 | 0.0 | 80.24 Neigh | 0.031494 | 0.031494 | 0.031494 | 0.0 | 7.18 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 3.21 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.04049 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 688408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688408 -330.29686 -330.29686 -193.13948 95.205227 -166.34891 -508.27476 -330.29686 0 688500 -330.29891 -330.29891 -1.1108498 -0.24350369 -5.5579074 2.4688616 -330.29891 0 688600 -330.29893 -330.29893 0.26799958 -0.26172293 0.99008461 0.075637051 -330.29893 0 688700 -330.29893 -330.29893 -0.010418567 -0.157892 0.073186871 0.05344943 -330.29893 0 688795 -330.29893 -330.29893 0.00062052625 -0.00050679527 0.0010618316 0.0013065424 -330.29893 0 Loop time of 0.341569 on 1 procs for 387 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.296860766 -330.298926104 -330.298926104 Force two-norm initial, final = 0.695909 2.57749e-06 Force max component initial, final = 0.62982 1.61917e-06 Final line search alpha, max atom move = 1 1.61917e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26797 | 0.26797 | 0.26797 | 0.0 | 78.45 Neigh | 0.030913 | 0.030913 | 0.030913 | 0.0 | 9.05 Comm | 0.011279 | 0.011279 | 0.011279 | 0.0 | 3.30 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.12 Other | | 0.03095 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 688795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688795 -330.3397 -330.3397 -210.23214 130.72091 -193.97283 -567.44449 -330.3397 0 688800 -330.34112 -330.34112 -35.475906 -366.80909 557.20545 -296.82408 -330.34112 0 688900 -330.34234 -330.34234 -2.4879542 -1.6190322 -2.4821984 -3.3626321 -330.34234 0 689000 -330.34235 -330.34235 -0.84657224 -0.41146029 -1.869398 -0.25885843 -330.34235 0 689100 -330.34235 -330.34235 -0.39966657 -0.56204021 -0.58045089 -0.056508599 -330.34235 0 689200 -330.34235 -330.34235 -0.61722409 -1.4210372 -0.68132084 0.25068578 -330.34235 0 689300 -330.34235 -330.34235 -0.0067632575 -0.0021790923 -0.00062147225 -0.017489208 -330.34235 0 689400 -330.34235 -330.34235 -7.571707e-06 4.9934346e-05 -0.00010366176 3.1012292e-05 -330.34235 0 689500 -330.34235 -330.34235 5.198055e-09 4.3042548e-09 1.2709778e-08 -1.4198681e-09 -330.34235 0 689518 -330.34235 -330.34235 6.6377734e-09 1.4374975e-08 -6.0650774e-09 1.1603422e-08 -330.34235 0 Loop time of 0.631229 on 1 procs for 723 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 = -330.339701362 -330.342346544 -330.342346544 Force two-norm initial, final = 0.78522 7.76063e-11 Force max component initial, final = 0.70303 2.07555e-11 Final line search alpha, max atom move = 1 2.07555e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51959 | 0.51959 | 0.51959 | 0.0 | 82.31 Neigh | 0.031133 | 0.031133 | 0.031133 | 0.0 | 4.93 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 3.12 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.12 Other | | 0.05993 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 689518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689518 -330.38213 -330.38213 -215.8145 149.73266 -216.89224 -580.28392 -330.38213 0 689600 -330.38498 -330.38498 -8.2523984 -19.486715 -15.034112 9.7636318 -330.38498 0 689700 -330.38502 -330.38502 -2.6507089 -3.5126337 -4.4261118 -0.013381029 -330.38502 0 689800 -330.38502 -330.38502 -0.49465704 -0.074841511 -0.57582891 -0.8333007 -330.38502 0 689900 -330.38502 -330.38502 0.49981076 0.57924994 0.42540618 0.49477615 -330.38502 0 690000 -330.38502 -330.38502 0.26793151 0.29627039 0.24078289 0.26674124 -330.38502 0 690041 -330.38502 -330.38502 0.00011900838 0.0053288649 -0.0035789662 -0.0013928736 -330.38502 0 Loop time of 0.461119 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 = -330.382134565 -330.385024239 -330.385024239 Force two-norm initial, final = 0.814538 1.11142e-05 Force max component initial, final = 0.718813 6.59782e-06 Final line search alpha, max atom move = 1 6.59782e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36308 | 0.36308 | 0.36308 | 0.0 | 78.74 Neigh | 0.040532 | 0.040532 | 0.040532 | 0.0 | 8.79 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 3.30 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.12 Other | | 0.04165 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690041 -330.41832 -330.41832 -197.38616 158.80457 -229.97624 -520.98681 -330.41832 0 690100 -330.42077 -330.42077 10.751985 14.283104 15.182917 2.7899342 -330.42077 0 690200 -330.42084 -330.42084 1.2261775 1.7101635 0.69693719 1.2714319 -330.42084 0 690300 -330.42084 -330.42084 0.98743478 -0.30610427 2.4545302 0.8138784 -330.42084 0 690400 -330.42084 -330.42084 0.21414171 0.18343455 0.28536252 0.17362806 -330.42084 0 690500 -330.42084 -330.42084 -0.0037050988 0.052931697 -0.054662718 -0.0093842759 -330.42084 0 690600 -330.42084 -330.42084 -6.6312127e-05 0.00018953911 -4.9828982e-05 -0.00033864651 -330.42084 0 690700 -330.42084 -330.42084 -5.1769536e-06 -3.7820087e-05 -1.0568718e-05 3.2857944e-05 -330.42084 0 690800 -330.42084 -330.42084 -6.9286922e-09 -1.1703815e-08 -1.1137742e-08 2.0554803e-09 -330.42084 0 690859 -330.42084 -330.42084 4.3053646e-08 3.1097873e-08 3.896241e-08 5.9100656e-08 -330.42084 0 Loop time of 0.694914 on 1 procs for 818 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418324897 -330.420840591 -330.420840591 Force two-norm initial, final = 0.75473 9.59144e-11 Force max component initial, final = 0.645245 7.32089e-11 Final line search alpha, max atom move = 1 7.32089e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58125 | 0.58125 | 0.58125 | 0.0 | 83.64 Neigh | 0.023141 | 0.023141 | 0.023141 | 0.0 | 3.33 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 3.07 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.12 Other | | 0.06821 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690859 -330.44067 -330.44067 -141.53379 162.95735 -225.27654 -362.28218 -330.44067 0 690900 -330.44198 -330.44198 -65.835778 -39.372148 -68.855612 -89.279573 -330.44198 0 691000 -330.4421 -330.4421 0.98397684 0.96668026 0.96834616 1.0169041 -330.4421 0 691100 -330.44211 -330.44211 0.097219464 -0.37483002 0.070576015 0.5959124 -330.44211 0 691200 -330.44211 -330.44211 0.098950091 0.051281362 0.058707537 0.18686137 -330.44211 0 691268 -330.44211 -330.44211 -0.011769434 -0.0070795641 -0.00038343976 -0.027845299 -330.44211 0 Loop time of 0.366171 on 1 procs for 409 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 = -330.440670387 -330.442105786 -330.442105786 Force two-norm initial, final = 0.581035 6.20482e-05 Force max component initial, final = 0.448614 3.4485e-05 Final line search alpha, max atom move = 1 3.4485e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28485 | 0.28485 | 0.28485 | 0.0 | 77.79 Neigh | 0.03591 | 0.03591 | 0.03591 | 0.0 | 9.81 Comm | 0.012222 | 0.012222 | 0.012222 | 0.0 | 3.34 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.11 Other | | 0.03271 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 691268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691268 -330.44123 -330.44123 -34.436619 168.78474 -193.83334 -78.261258 -330.44123 0 691300 -330.44147 -330.44147 -3.1069168 -2.9745808 -1.2989048 -5.0472648 -330.44147 0 691400 -330.44149 -330.44149 -0.64613254 -1.1191674 -0.035015477 -0.78421468 -330.44149 0 691500 -330.44149 -330.44149 0.357405 0.35331666 0.34687889 0.37201946 -330.44149 0 691600 -330.44149 -330.44149 0.43658519 0.2414361 0.2954951 0.77282437 -330.44149 0 691700 -330.44149 -330.44149 0.0033505949 0.040361401 -0.0098087083 -0.020500908 -330.44149 0 691800 -330.44149 -330.44149 0.00132 -0.0049736792 -0.021403669 0.030337348 -330.44149 0 691900 -330.44149 -330.44149 0.0024070979 0.002376611 0.00082047166 0.0040242109 -330.44149 0 692000 -330.44149 -330.44149 4.2044577e-07 5.320836e-07 4.9171073e-07 2.3754299e-07 -330.44149 0 692100 -330.44149 -330.44149 5.6909114e-08 1.007723e-07 -4.2448241e-08 1.1240328e-07 -330.44149 0 692200 -330.44149 -330.44149 4.3375483e-10 1.4009892e-08 -5.6431534e-09 -7.0654744e-09 -330.44149 0 692235 -330.44149 -330.44149 2.2683703e-08 2.9864892e-08 1.4422364e-08 2.3763851e-08 -330.44149 0 Loop time of 0.818881 on 1 procs for 967 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 = -330.441227778 -330.441490247 -330.441490247 Force two-norm initial, final = 0.336436 5.38938e-11 Force max component initial, final = 0.239993 3.69658e-11 Final line search alpha, max atom move = 1 3.69658e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69286 | 0.69286 | 0.69286 | 0.0 | 84.61 Neigh | 0.018816 | 0.018816 | 0.018816 | 0.0 | 2.30 Comm | 0.024711 | 0.024711 | 0.024711 | 0.0 | 3.02 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.12 Other | | 0.0813 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 692235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692235 -330.41345 -330.41345 170.51385 226.31645 -142.57478 427.79987 -330.41345 0 692300 -330.41512 -330.41512 -9.0392682 -8.3520522 1.7742994 -20.540052 -330.41512 0 692400 -330.41516 -330.41516 -0.33034099 0.19348842 -0.66340441 -0.52110699 -330.41516 0 692500 -330.41516 -330.41516 -1.4274514 -0.77430142 -1.493889 -2.0141637 -330.41516 0 692600 -330.41516 -330.41516 0.35928265 0.34349927 0.3534982 0.38085046 -330.41516 0 692700 -330.41516 -330.41516 -0.0051225084 -0.0051713383 -0.0043528531 -0.0058433338 -330.41516 0 692800 -330.41516 -330.41516 -0.0023593038 0.0084281802 -0.0095760375 -0.0059300541 -330.41516 0 692900 -330.41516 -330.41516 -0.0001015922 -2.6827579e-05 -0.00010999417 -0.00016795485 -330.41516 0 693000 -330.41516 -330.41516 2.226879e-07 -4.1001852e-08 -3.2454769e-08 7.4152033e-07 -330.41516 0 693033 -330.41516 -330.41516 -7.087321e-09 -2.1039358e-09 -1.7134295e-08 -2.0237327e-09 -330.41516 0 Loop time of 0.78659 on 1 procs for 798 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 = -330.413453076 -330.415159722 -330.415159722 Force two-norm initial, final = 0.644033 5.03419e-11 Force max component initial, final = 0.529659 2.12223e-11 Final line search alpha, max atom move = 1 2.12223e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65507 | 0.65507 | 0.65507 | 0.0 | 83.28 Neigh | 0.031648 | 0.031648 | 0.031648 | 0.0 | 4.02 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 2.97 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.12 Other | | 0.07536 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693033 -330.35628 -330.35628 369.8608 263.459 -93.550452 939.67384 -330.35628 0 693100 -330.36265 -330.36265 -47.240709 -41.601617 -26.351186 -73.769323 -330.36265 0 693200 -330.36274 -330.36274 -2.3819931 -1.7960633 -1.5017103 -3.8482057 -330.36274 0 693300 -330.36274 -330.36274 -0.92770679 -0.27120703 -0.93506166 -1.5768517 -330.36274 0 693400 -330.36274 -330.36274 -0.26831769 -0.83539096 -0.50819118 0.53862906 -330.36274 0 693500 -330.36274 -330.36274 -0.08127463 -0.1327087 -0.28391562 0.17280042 -330.36274 0 693600 -330.36274 -330.36274 -0.04902145 -0.036080279 -0.051417872 -0.0595662 -330.36274 0 693700 -330.36274 -330.36274 -0.037258027 -0.014743156 0.021138848 -0.11816977 -330.36274 0 693800 -330.36274 -330.36274 0.0011811349 0.0016534501 0.0018658798 2.407486e-05 -330.36274 0 693900 -330.36274 -330.36274 1.1326372e-06 3.0505317e-05 -2.0550827e-05 -6.5565787e-06 -330.36274 0 693965 -330.36274 -330.36274 -6.8641982e-06 -6.0118057e-06 -6.4619162e-06 -8.1188728e-06 -330.36274 0 Loop time of 1.72605 on 1 procs for 932 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 = -330.356282775 -330.362742319 -330.362742319 Force two-norm initial, final = 1.25784 1.4954e-08 Force max component initial, final = 1.16357 1.0051e-08 Final line search alpha, max atom move = 1 1.0051e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 83.17 Neigh | 0.051662 | 0.051662 | 0.051662 | 0.0 | 2.99 Comm | 0.079487 | 0.079487 | 0.079487 | 0.0 | 4.61 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.06 Other | | 0.1581 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 693965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693965 -330.27947 -330.27947 463.06304 217.67579 -45.452312 1216.9656 -330.27947 0 694000 -330.28922 -330.28922 -16.535399 -6.936328 -17.613299 -25.056569 -330.28922 0 694100 -330.2896 -330.2896 3.9677027 -0.13021174 5.1839773 6.8493425 -330.2896 0 694200 -330.28961 -330.28961 -0.7487321 0.85100675 -1.3956881 -1.701515 -330.28961 0 694300 -330.28961 -330.28961 0.37328377 2.0798288 1.1320106 -2.0919881 -330.28961 0 694400 -330.28961 -330.28961 -0.013796354 -0.035690115 -0.021359242 0.015660294 -330.28961 0 694500 -330.28961 -330.28961 0.00011940426 0.0027066998 -0.0038603822 0.0015118951 -330.28961 0 694600 -330.28961 -330.28961 6.6959658e-06 -1.7294283e-05 5.5060998e-06 3.187608e-05 -330.28961 0 694700 -330.28961 -330.28961 -3.2558254e-06 -5.1247383e-06 -2.3510638e-05 1.88679e-05 -330.28961 0 694725 -330.28961 -330.28961 -2.5174552e-08 -2.4097362e-06 5.7382977e-06 -3.4040851e-06 -330.28961 0 Loop time of 0.930091 on 1 procs for 760 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 = -330.279471405 -330.289606591 -330.289606591 Force two-norm initial, final = 1.5906 8.82992e-09 Force max component initial, final = 1.50733 7.11068e-09 Final line search alpha, max atom move = 1 7.11068e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73487 | 0.73487 | 0.73487 | 0.0 | 79.01 Neigh | 0.04236 | 0.04236 | 0.04236 | 0.0 | 4.55 Comm | 0.06394 | 0.06394 | 0.06394 | 0.0 | 6.87 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.08799 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694725 -330.19196 -330.19196 496.64366 147.91138 -4.9110094 1346.9306 -330.19196 0 694800 -330.20377 -330.20377 22.401968 3.8154791 35.976947 27.413476 -330.20377 0 694900 -330.2039 -330.2039 0.27780673 -1.4478151 0.98820999 1.2930253 -330.2039 0 695000 -330.2039 -330.2039 -1.7511691 -1.2627991 -1.7884797 -2.2022286 -330.2039 0 695100 -330.2039 -330.2039 -0.060240136 0.056771155 -0.038766402 -0.19872516 -330.2039 0 695200 -330.2039 -330.2039 -0.0024387344 0.014801885 0.01328368 -0.035401768 -330.2039 0 695300 -330.2039 -330.2039 0.016739893 0.017959483 0.012838316 0.01942188 -330.2039 0 695400 -330.2039 -330.2039 -0.00058106582 -0.0010800548 -0.0017701135 0.0011069708 -330.2039 0 695494 -330.2039 -330.2039 -2.2482882e-05 4.5897051e-06 7.7919158e-06 -7.9830265e-05 -330.2039 0 Loop time of 0.750359 on 1 procs for 769 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 = -330.19196487 -330.203903163 -330.203903163 Force two-norm initial, final = 1.74367 2.011e-07 Force max component initial, final = 1.66883 9.88827e-08 Final line search alpha, max atom move = 1 9.88827e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62228 | 0.62228 | 0.62228 | 0.0 | 82.93 Neigh | 0.033466 | 0.033466 | 0.033466 | 0.0 | 4.46 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 2.71 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.07343 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695494 -330.10096 -330.10096 495.4531 78.911874 22.137927 1385.3095 -330.10096 0 695500 -330.10952 -330.10952 90.05224 62.935972 26.324715 180.89603 -330.10952 0 695600 -330.11312 -330.11312 -1.1810721 -25.544672 24.536829 -2.5353727 -330.11312 0 695700 -330.11317 -330.11317 1.1312456 -0.60842866 3.4927717 0.50939379 -330.11317 0 695800 -330.11317 -330.11317 0.63835874 -0.48070887 1.4182962 0.97748892 -330.11317 0 695900 -330.11317 -330.11317 -0.085262799 -0.057575577 -0.10081029 -0.09740253 -330.11317 0 696000 -330.11317 -330.11317 -0.0037476287 -0.0024623517 -0.003817921 -0.0049626134 -330.11317 0 696100 -330.11317 -330.11317 -0.00026554185 -0.0012346168 7.3523397e-05 0.00036446782 -330.11317 0 696200 -330.11317 -330.11317 0.00028087424 0.00028148823 0.00027812972 0.00028300477 -330.11317 0 696300 -330.11317 -330.11317 -3.5551234e-08 -1.2365968e-08 -2.3168293e-08 -7.111944e-08 -330.11317 0 696371 -330.11317 -330.11317 2.9868261e-08 2.4541259e-08 3.1872819e-08 3.3190705e-08 -330.11317 0 Loop time of 1.20391 on 1 procs for 877 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.100955961 -330.113168608 -330.113168608 Force two-norm initial, final = 1.78557 6.5385e-11 Force max component initial, final = 1.71698 4.11272e-11 Final line search alpha, max atom move = 1 4.11272e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 83.74 Neigh | 0.043643 | 0.043643 | 0.043643 | 0.0 | 3.63 Comm | 0.051241 | 0.051241 | 0.051241 | 0.0 | 4.26 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.07 Other | | 0.09985 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 104 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 : 696371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696371 -330.01196 -330.01196 475.28471 25.793694 38.800244 1361.2602 -330.01196 0 696400 -330.02282 -330.02282 24.656368 66.471222 34.523168 -27.025288 -330.02282 0 696500 -330.02337 -330.02337 -6.375229 -2.1071303 -3.3371765 -13.68138 -330.02337 0 696600 -330.02338 -330.02338 0.60698738 -0.86454065 2.0278849 0.65761791 -330.02338 0 696700 -330.02338 -330.02338 0.17748842 -0.19095186 0.36071431 0.36270281 -330.02338 0 696800 -330.02338 -330.02338 -0.30423364 -0.21363105 -0.13127742 -0.56779244 -330.02338 0 696900 -330.02338 -330.02338 -0.09795345 -0.068368819 -0.063162089 -0.16232944 -330.02338 0 697000 -330.02338 -330.02338 -0.056136818 -0.020921296 -0.071006731 -0.076482426 -330.02338 0 697100 -330.02338 -330.02338 -0.00063823775 -0.015986457 -0.044087401 0.058159144 -330.02338 0 697200 -330.02338 -330.02338 1.9258655e-05 -1.4315897e-05 -7.4946615e-05 0.00014703848 -330.02338 0 697300 -330.02338 -330.02338 1.4582009e-05 2.0791737e-05 9.3873727e-06 1.3566918e-05 -330.02338 0 697322 -330.02338 -330.02338 -9.5910038e-08 1.0261876e-07 -2.5187578e-07 -1.3847309e-07 -330.02338 0 Loop time of 1.12001 on 1 procs for 951 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 = -330.011957661 -330.023382735 -330.023382735 Force two-norm initial, final = 1.7514 4.79818e-10 Force max component initial, final = 1.68778 3.12398e-10 Final line search alpha, max atom move = 1 3.12398e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93239 | 0.93239 | 0.93239 | 0.0 | 83.25 Neigh | 0.049982 | 0.049982 | 0.049982 | 0.0 | 4.46 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 3.46 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.08 Other | | 0.09782 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697322 -329.9291 -329.9291 445.4219 -3.7581078 49.975078 1290.0487 -329.9291 0 697400 -329.93899 -329.93899 -14.509321 -26.068124 -26.666068 9.2062288 -329.93899 0 697500 -329.93907 -329.93907 0.79180019 0.61981872 0.92734443 0.82823742 -329.93907 0 697600 -329.93907 -329.93907 -0.07568292 0.073047156 -0.10045044 -0.19964547 -329.93907 0 697700 -329.93907 -329.93907 -0.00090140124 -0.0031522025 0.0013647592 -0.00091676046 -329.93907 0 697800 -329.93907 -329.93907 -0.0001405995 -8.0006898e-05 -0.00021412181 -0.00012766978 -329.93907 0 697900 -329.93907 -329.93907 2.5767278e-07 5.9611715e-07 8.2642071e-08 9.4259137e-08 -329.93907 0 697905 -329.93907 -329.93907 -6.4999849e-08 -7.8263829e-08 -1.2353983e-07 6.8041164e-09 -329.93907 0 Loop time of 0.760802 on 1 procs for 583 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929095268 -329.939070106 -329.939070106 Force two-norm initial, final = 1.65873 2.3846e-10 Force max component initial, final = 1.60007 1.53277e-10 Final line search alpha, max atom move = 1 1.53277e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59034 | 0.59034 | 0.59034 | 0.0 | 77.59 Neigh | 0.068242 | 0.068242 | 0.068242 | 0.0 | 8.97 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 4.72 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.08 Other | | 0.06563 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697905 -329.92109 -329.92109 86.820632 31.493283 -36.606348 265.57496 -329.92109 0 698000 -329.92151 -329.92151 -4.6667221 -3.4348281 -6.9465696 -3.6187687 -329.92151 0 698100 -329.92151 -329.92151 0.099576585 -0.05942365 0.27018823 0.08796517 -329.92151 0 698200 -329.92151 -329.92151 0.17417885 0.10885216 -0.012431252 0.42611564 -329.92151 0 698300 -329.92151 -329.92151 0.03519414 0.12802078 -0.0189855 -0.0034528621 -329.92151 0 698340 -329.92151 -329.92151 0.00060910986 -0.00045812285 9.5911248e-05 0.0021895412 -329.92151 0 Loop time of 0.484388 on 1 procs for 435 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 = -329.921093789 -329.921510431 -329.921510431 Force two-norm initial, final = 0.345147 6.35874e-06 Force max component initial, final = 0.329514 2.71656e-06 Final line search alpha, max atom move = 1 2.71656e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42712 | 0.42712 | 0.42712 | 0.0 | 88.18 Neigh | 0.015812 | 0.015812 | 0.015812 | 0.0 | 3.26 Comm | 0.010464 | 0.010464 | 0.010464 | 0.0 | 2.16 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.09 Other | | 0.03049 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 698340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698340 -329.83718 -329.83718 407.73947 -16.338208 49.887523 1189.6691 -329.83718 0 698400 -329.84527 -329.84527 40.416802 -20.076585 105.93037 35.396621 -329.84527 0 698500 -329.8454 -329.8454 -1.9339287 -4.7050154 1.2254885 -2.3222593 -329.8454 0 698600 -329.8454 -329.8454 -1.2994122 0.84508011 -1.7426721 -3.0006445 -329.8454 0 698700 -329.8454 -329.8454 -0.59456798 -0.70716171 -1.0993799 0.022837702 -329.8454 0 698800 -329.8454 -329.8454 -0.38751781 -0.58862155 -0.18558735 -0.38834452 -329.8454 0 698900 -329.8454 -329.8454 -0.00088395091 0.12805569 -0.23550413 0.10479659 -329.8454 0 699000 -329.8454 -329.8454 0.026893236 0.073379507 -0.042949805 0.050250006 -329.8454 0 699100 -329.8454 -329.8454 0.0060836988 0.0075022144 0.0080223172 0.0027265648 -329.8454 0 699200 -329.8454 -329.8454 7.3376747e-07 5.6457194e-06 -1.9180172e-06 -1.5263998e-06 -329.8454 0 699300 -329.8454 -329.8454 -1.7864742e-08 -2.6081598e-08 -2.0284474e-08 -7.2281542e-09 -329.8454 0 699305 -329.8454 -329.8454 4.284424e-08 2.5396991e-08 3.922119e-08 6.3914539e-08 -329.8454 0 Loop time of 1.16224 on 1 procs for 965 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 = -329.837183901 -329.845404779 -329.845404779 Force two-norm initial, final = 1.52886 1.04934e-10 Force max component initial, final = 1.4762 7.92978e-11 Final line search alpha, max atom move = 1 7.92978e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95051 | 0.95051 | 0.95051 | 0.0 | 81.78 Neigh | 0.073128 | 0.073128 | 0.073128 | 0.0 | 6.29 Comm | 0.051096 | 0.051096 | 0.051096 | 0.0 | 4.40 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.08 Other | | 0.08643 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699305 -329.77311 -329.77311 345.90114 -41.936878 42.952937 1036.6874 -329.77311 0 699400 -329.77923 -329.77923 8.7671697 -9.8886952 12.066525 24.123679 -329.77923 0 699500 -329.77926 -329.77926 -0.79247174 -1.7723907 -2.345765 1.7407405 -329.77926 0 699600 -329.77926 -329.77926 -0.19413299 -0.97957539 1.6591788 -1.2620023 -329.77926 0 699700 -329.77926 -329.77926 -0.02998014 0.020604539 -0.04871993 -0.061825029 -329.77926 0 699800 -329.77926 -329.77926 -0.019576706 -0.034689822 -0.0053078836 -0.018732412 -329.77926 0 699900 -329.77926 -329.77926 -0.05959978 -0.030174958 -0.073615726 -0.075008655 -329.77926 0 700000 -329.77926 -329.77926 -0.010738513 -0.012386579 -0.0080000224 -0.011828936 -329.77926 0 700100 -329.77926 -329.77926 -2.4926983e-07 6.4376056e-07 -1.7761723e-06 3.8460228e-07 -329.77926 0 700108 -329.77926 -329.77926 -5.1825655e-06 -5.791683e-06 -5.4516892e-06 -4.3043244e-06 -329.77926 0 Loop time of 0.932412 on 1 procs for 803 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 = -329.773107377 -329.779256543 -329.779256543 Force two-norm initial, final = 1.33264 1.35024e-08 Force max component initial, final = 1.2868 7.1922e-09 Final line search alpha, max atom move = 1 7.1922e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76544 | 0.76544 | 0.76544 | 0.0 | 82.09 Neigh | 0.04157 | 0.04157 | 0.04157 | 0.0 | 4.46 Comm | 0.035828 | 0.035828 | 0.035828 | 0.0 | 3.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.14 Other | | 0.08811 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 96 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 : 700108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700108 -329.71887 -329.71887 279.32883 -60.364345 30.376704 867.97414 -329.71887 0 700200 -329.72311 -329.72311 -8.9803348 -3.886435 -23.238944 0.18437502 -329.72311 0 700300 -329.72315 -329.72315 -1.1042332 -1.9871064 -1.9749658 0.64937245 -329.72315 0 700400 -329.72315 -329.72315 -0.27830318 -0.27652649 -0.3112805 -0.24710255 -329.72315 0 700500 -329.72315 -329.72315 -0.12752092 -0.095054823 -0.14373661 -0.14377133 -329.72315 0 700600 -329.72315 -329.72315 -0.17286919 -0.11338934 -0.18848998 -0.21672826 -329.72315 0 700700 -329.72315 -329.72315 -0.034917923 -0.014917977 -0.089075112 -0.00076067869 -329.72315 0 700800 -329.72315 -329.72315 -0.019277668 -0.069724397 0.038737124 -0.026845733 -329.72315 0 700870 -329.72315 -329.72315 0.00071897191 0.0032966245 0.0023674478 -0.0035071566 -329.72315 0 Loop time of 1.21081 on 1 procs for 762 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 = -329.71887499 -329.723151405 -329.723151405 Force two-norm initial, final = 1.11695 1.03359e-05 Force max component initial, final = 1.0777 4.35414e-06 Final line search alpha, max atom move = 1 4.35414e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 87.85 Neigh | 0.051888 | 0.051888 | 0.051888 | 0.0 | 4.29 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 1.89 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.07146 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 700870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700870 -329.67428 -329.67428 216.49625 -62.476294 17.022485 694.94257 -329.67428 0 700900 -329.67688 -329.67688 -18.992938 -18.347471 -22.563585 -16.067758 -329.67688 0 701000 -329.67702 -329.67702 -2.3561574 -2.2067582 -2.269012 -2.592702 -329.67702 0 701100 -329.67702 -329.67702 0.22114138 0.20925451 0.45025383 0.0039158034 -329.67702 0 701200 -329.67702 -329.67702 0.075900982 -0.081015316 0.19222876 0.1164895 -329.67702 0 701300 -329.67702 -329.67702 0.041621076 0.042393334 0.041744292 0.040725601 -329.67702 0 701400 -329.67702 -329.67702 -0.0021893527 0.00091632239 -0.005950797 -0.0015335836 -329.67702 0 701500 -329.67702 -329.67702 -1.8760614e-05 -0.00010048955 0.00012557375 -8.1366044e-05 -329.67702 0 701553 -329.67702 -329.67702 1.4506866e-06 7.8631975e-06 7.0417435e-06 -1.0552881e-05 -329.67702 0 Loop time of 1.04362 on 1 procs for 683 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 = -329.674281519 -329.677021459 -329.677021459 Force two-norm initial, final = 0.895339 1.92561e-08 Force max component initial, final = 0.863062 1.31047e-08 Final line search alpha, max atom move = 1 1.31047e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85792 | 0.85792 | 0.85792 | 0.0 | 82.21 Neigh | 0.057279 | 0.057279 | 0.057279 | 0.0 | 5.49 Comm | 0.04887 | 0.04887 | 0.04887 | 0.0 | 4.68 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.06 Other | | 0.07879 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 701553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701553 -329.63947 -329.63947 162.44741 -43.577188 6.1217472 524.79767 -329.63947 0 701600 -329.641 -329.641 -3.7281609 19.722728 -11.702531 -19.20468 -329.641 0 701700 -329.64105 -329.64105 0.90996375 1.8543398 0.13252436 0.74302709 -329.64105 0 701800 -329.64105 -329.64105 -0.10314159 -0.19550661 0.099061979 -0.21298013 -329.64105 0 701900 -329.64105 -329.64105 -0.19689274 0.065762162 -0.41031433 -0.24612605 -329.64105 0 702000 -329.64105 -329.64105 0.024576521 0.17902837 -0.025966973 -0.079331833 -329.64105 0 702100 -329.64105 -329.64105 0.092326864 0.12060833 0.10142818 0.054944084 -329.64105 0 702200 -329.64105 -329.64105 0.03018754 0.026601659 0.016939718 0.047021243 -329.64105 0 702251 -329.64105 -329.64105 -0.0012472556 -0.0063337111 -0.0045979317 0.0071898759 -329.64105 0 Loop time of 0.919054 on 1 procs for 698 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 = -329.639474987 -329.641049252 -329.641049252 Force two-norm initial, final = 0.675708 1.80426e-05 Force max component initial, final = 0.651877 8.93039e-06 Final line search alpha, max atom move = 1 8.93039e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74269 | 0.74269 | 0.74269 | 0.0 | 80.81 Neigh | 0.026472 | 0.026472 | 0.026472 | 0.0 | 2.88 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 3.56 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.07 Other | | 0.1164 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702251 -329.61505 -329.61505 115.78114 -11.053563 -0.62703366 359.02403 -329.61505 0 702300 -329.61578 -329.61578 22.959937 15.775619 21.051197 32.052995 -329.61578 0 702400 -329.6158 -329.6158 0.68927985 0.49900281 0.60450148 0.96433526 -329.6158 0 702500 -329.6158 -329.6158 0.14999028 0.1129539 -0.21448413 0.55150107 -329.6158 0 702600 -329.6158 -329.6158 0.1260165 0.16501354 0.032032896 0.18100307 -329.6158 0 702700 -329.6158 -329.6158 -0.010477123 -0.0097959651 -0.01202855 -0.0096068548 -329.6158 0 702760 -329.6158 -329.6158 0.00022386284 -6.6195822e-05 -0.0081016846 0.0088394689 -329.6158 0 Loop time of 0.596082 on 1 procs for 509 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 = -329.615046958 -329.615798479 -329.615798479 Force two-norm initial, final = 0.461162 1.49375e-05 Force max component initial, final = 0.446025 1.09812e-05 Final line search alpha, max atom move = 1 1.09812e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44311 | 0.44311 | 0.44311 | 0.0 | 74.34 Neigh | 0.018654 | 0.018654 | 0.018654 | 0.0 | 3.13 Comm | 0.025385 | 0.025385 | 0.025385 | 0.0 | 4.26 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.09 Other | | 0.1083 | | | 18.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 702760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702760 -329.6018 -329.6018 66.876771 10.716122 -2.7433462 192.65754 -329.6018 0 702800 -329.60202 -329.60202 1.3613301 1.9311962 0.87412193 1.2786722 -329.60202 0 702900 -329.60203 -329.60203 -0.019796894 -0.020947249 -0.081259064 0.042815632 -329.60203 0 703000 -329.60203 -329.60203 0.011100749 0.11404364 -0.071203828 -0.0095375683 -329.60203 0 703100 -329.60203 -329.60203 0.076769002 0.052652162 0.061333191 0.11632165 -329.60203 0 703200 -329.60203 -329.60203 0.0036607958 -0.0002319675 -0.0019996756 0.01321403 -329.60203 0 703300 -329.60203 -329.60203 5.1458808e-07 1.562325e-05 -1.1267206e-05 -2.8122794e-06 -329.60203 0 703400 -329.60203 -329.60203 -1.5218785e-08 -2.260218e-08 -3.7900794e-08 1.484662e-08 -329.60203 0 703490 -329.60203 -329.60203 -7.034714e-09 -1.2252724e-08 -1.1393536e-08 2.5421173e-09 -329.60203 0 Loop time of 0.97278 on 1 procs for 730 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 = -329.601802392 -329.60203253 -329.60203253 Force two-norm initial, final = 0.248171 2.23803e-11 Force max component initial, final = 0.239369 1.52243e-11 Final line search alpha, max atom move = 1 1.52243e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80718 | 0.80718 | 0.80718 | 0.0 | 82.98 Neigh | 0.040903 | 0.040903 | 0.040903 | 0.0 | 4.20 Comm | 0.047401 | 0.047401 | 0.047401 | 0.0 | 4.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.07632 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 703490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703490 -329.60026 -329.60026 7.9932616 3.3846417 -1.5169071 22.11205 -329.60026 0 703500 -329.60027 -329.60027 -20.067902 -37.145048 -17.015882 -6.0427773 -329.60027 0 703600 -329.60028 -329.60028 0.099163536 0.11483085 0.15581732 0.026842441 -329.60028 0 703700 -329.60028 -329.60028 0.084917942 0.082325663 0.079245887 0.093182278 -329.60028 0 703800 -329.60028 -329.60028 0.20855415 0.38872785 0.048149417 0.18878518 -329.60028 0 703900 -329.60028 -329.60028 -0.0007276436 -0.0037361928 -0.00078294523 0.0023362073 -329.60028 0 704000 -329.60028 -329.60028 -0.00076543201 -0.00061274394 -0.00087822543 -0.00080532666 -329.60028 0 704100 -329.60028 -329.60028 -9.9323896e-10 2.1009494e-07 1.0439197e-07 -3.1746663e-07 -329.60028 0 704200 -329.60028 -329.60028 -2.7799654e-09 -1.4376208e-08 -2.813996e-11 6.0644518e-09 -329.60028 0 704265 -329.60028 -329.60028 1.1205453e-08 3.0455942e-08 1.2168894e-08 -9.0084758e-09 -329.60028 0 Loop time of 0.913143 on 1 procs for 775 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 = -329.60026107 -329.600277548 -329.600277548 Force two-norm initial, final = 0.0327037 4.26568e-11 Force max component initial, final = 0.0274749 3.78426e-11 Final line search alpha, max atom move = 1 3.78426e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80954 | 0.80954 | 0.80954 | 0.0 | 88.65 Neigh | 0.0060389 | 0.0060389 | 0.0060389 | 0.0 | 0.66 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 2.06 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.09 Other | | 0.07775 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704265 -329.61047 -329.61047 -51.510682 -10.333798 0.37062316 -144.56887 -329.61047 0 704300 -329.6106 -329.6106 -0.67306955 -0.65568424 -0.10253014 -1.2609943 -329.6106 0 704400 -329.61061 -329.61061 -0.13978871 0.092346036 -0.0094324997 -0.50227966 -329.61061 0 704500 -329.61061 -329.61061 0.28565457 0.11256784 0.095463207 0.64893265 -329.61061 0 704600 -329.61061 -329.61061 0.039805164 -0.064423815 0.034292709 0.1495466 -329.61061 0 704698 -329.61061 -329.61061 -0.0055652105 -0.011975224 -0.0011553186 -0.0035650888 -329.61061 0 Loop time of 0.533894 on 1 procs for 433 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 = -329.610469848 -329.610606743 -329.610606743 Force two-norm initial, final = 0.186458 2.07101e-05 Force max component initial, final = 0.179633 1.48791e-05 Final line search alpha, max atom move = 1 1.48791e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42946 | 0.42946 | 0.42946 | 0.0 | 80.44 Neigh | 0.011036 | 0.011036 | 0.011036 | 0.0 | 2.07 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 2.24 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.09 Other | | 0.08091 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 704698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704698 -329.63208 -329.63208 -98.748395 1.7544254 0.013532712 -298.01314 -329.63208 0 704700 -329.63213 -329.63213 -23.857701 -37.114798 -37.451028 2.9927234 -329.63213 0 704800 -329.63263 -329.63263 -2.0261976 -2.639932 -0.52557472 -2.9130861 -329.63263 0 704900 -329.63263 -329.63263 0.37549034 1.8107667 -0.035392984 -0.64890269 -329.63263 0 705000 -329.63263 -329.63263 0.27466188 0.20953103 -0.25309863 0.86755325 -329.63263 0 705100 -329.63263 -329.63263 0.014361439 -0.17874528 0.061491547 0.16033805 -329.63263 0 705168 -329.63263 -329.63263 0.0013412949 0.0062086231 -0.00086260091 -0.0013221374 -329.63263 0 Loop time of 0.520445 on 1 procs for 470 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 = -329.63207699 -329.632632477 -329.632632477 Force two-norm initial, final = 0.382704 9.72757e-06 Force max component initial, final = 0.370276 7.7133e-06 Final line search alpha, max atom move = 1 7.7133e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42911 | 0.42911 | 0.42911 | 0.0 | 82.45 Neigh | 0.021524 | 0.021524 | 0.021524 | 0.0 | 4.14 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 2.64 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.10 Other | | 0.05543 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 705168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705168 -329.66441 -329.66441 -138.08542 31.999251 -4.5194348 -441.73606 -329.66441 0 705200 -329.66558 -329.66558 14.249753 16.878462 22.634568 3.2362277 -329.66558 0 705300 -329.66565 -329.66565 -1.8426718 -3.0805373 3.096088 -5.543566 -329.66565 0 705400 -329.66565 -329.66565 -0.84631107 -1.4909547 -0.57937121 -0.46860734 -329.66565 0 705500 -329.66565 -329.66565 -0.66742369 -1.0407028 -0.48873198 -0.47283628 -329.66565 0 705600 -329.66565 -329.66565 -0.083209741 -0.47667887 -0.02391776 0.25096741 -329.66565 0 705700 -329.66565 -329.66565 -0.02410649 -0.02202468 -0.072721915 0.022427125 -329.66565 0 705800 -329.66565 -329.66565 -0.16993052 -0.13201037 -0.27149604 -0.10628515 -329.66565 0 705900 -329.66565 -329.66565 -0.0018336002 -0.0058016179 -0.0065876956 0.0068885129 -329.66565 0 706000 -329.66565 -329.66565 0.00016059679 0.00021664773 0.00010969078 0.00015545186 -329.66565 0 706042 -329.66565 -329.66565 2.6697638e-05 2.7475991e-05 2.5474941e-05 2.7141981e-05 -329.66565 0 Loop time of 1.02489 on 1 procs for 874 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 = -329.664412412 -329.665649727 -329.665649727 Force two-norm initial, final = 0.568516 6.84719e-08 Force max component initial, final = 0.548798 3.4129e-08 Final line search alpha, max atom move = 1 3.4129e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83816 | 0.83816 | 0.83816 | 0.0 | 81.78 Neigh | 0.065992 | 0.065992 | 0.065992 | 0.0 | 6.44 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 2.53 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.09359 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 706042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706042 -329.7069 -329.7069 -181.60009 53.461672 -13.242203 -585.01973 -329.7069 0 706100 -329.70908 -329.70908 3.6431869 2.2388448 -4.7981168 13.488833 -329.70908 0 706200 -329.70911 -329.70911 2.0454561 4.6552112 -0.45848866 1.9396459 -329.70911 0 706300 -329.70911 -329.70911 -0.29893154 0.22464839 -0.62857085 -0.49287217 -329.70911 0 706400 -329.70911 -329.70911 0.025488388 0.42319846 0.31865334 -0.66538664 -329.70911 0 706500 -329.70911 -329.70911 -0.050699663 0.041094983 0.034896684 -0.22809066 -329.70911 0 706600 -329.70911 -329.70911 -0.0061307292 -0.012347951 -0.014381771 0.0083375346 -329.70911 0 706700 -329.70911 -329.70911 -0.0054688187 -0.0033862988 -0.0035126319 -0.0095075254 -329.70911 0 706800 -329.70911 -329.70911 -3.2619287e-06 0.00012884929 -0.0002667647 0.00012812963 -329.70911 0 706900 -329.70911 -329.70911 7.320583e-10 -4.5682259e-09 -6.1525022e-09 1.2916903e-08 -329.70911 0 707000 -329.70911 -329.70911 -2.2900221e-09 -7.6818926e-09 7.4412306e-09 -6.6294041e-09 -329.70911 0 707008 -329.70911 -329.70911 -8.7126842e-10 -1.0097552e-08 -4.4589179e-09 1.1942665e-08 -329.70911 0 Loop time of 1.68405 on 1 procs for 966 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 = -329.706897663 -329.709111205 -329.709111205 Force two-norm initial, final = 0.753908 2.27434e-11 Force max component initial, final = 0.726714 1.48364e-11 Final line search alpha, max atom move = 1 1.48364e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 79.35 Neigh | 0.16163 | 0.16163 | 0.16163 | 0.0 | 9.60 Comm | 0.045751 | 0.045751 | 0.045751 | 0.0 | 2.72 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.017253 | 0.017253 | 0.017253 | 0.0 | 1.02 Other | | 0.1228 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 707008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707008 -329.75945 -329.75945 -234.28706 53.470693 -24.75693 -731.57494 -329.75945 0 707100 -329.76291 -329.76291 -32.43805 -47.902187 -28.467875 -20.944089 -329.76291 0 707200 -329.76298 -329.76298 2.7757478 3.8198485 0.87710193 3.6302929 -329.76298 0 707300 -329.76298 -329.76298 1.4287173 2.993755 1.0772756 0.21512135 -329.76298 0 707400 -329.76298 -329.76298 -0.017195427 0.0086645752 -0.072196488 0.011945631 -329.76298 0 707500 -329.76298 -329.76298 -0.071010856 0.030953997 -0.1210745 -0.12291206 -329.76298 0 707600 -329.76298 -329.76298 -0.00017673559 -0.00084178048 6.5790643e-05 0.00024578305 -329.76298 0 707700 -329.76298 -329.76298 -9.3740804e-05 -0.00018569739 3.9229463e-05 -0.00013475448 -329.76298 0 707800 -329.76298 -329.76298 -3.1347778e-09 1.7981052e-08 -1.7751618e-08 -9.6337671e-09 -329.76298 0 707900 -329.76298 -329.76298 1.491679e-08 1.1870044e-08 2.6863846e-08 6.0164809e-09 -329.76298 0 707908 -329.76298 -329.76298 -2.6313279e-08 -3.8343528e-08 -3.1845612e-08 -8.7506981e-09 -329.76298 0 Loop time of 1.51848 on 1 procs for 900 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 = -329.759445117 -329.762979234 -329.762979234 Force two-norm initial, final = 0.941323 6.31222e-11 Force max component initial, final = 0.908609 4.76058e-11 Final line search alpha, max atom move = 1 4.76058e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 83.80 Neigh | 0.075404 | 0.075404 | 0.075404 | 0.0 | 4.97 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 2.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.07 Other | | 0.1267 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 707908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707908 -329.8225 -329.8225 -292.55276 35.732505 -36.535114 -876.85566 -329.8225 0 708000 -329.82767 -329.82767 4.1362486 26.183282 -1.2202978 -12.554238 -329.82767 0 708100 -329.8277 -329.8277 1.881756 0.39279907 1.2896003 3.9628687 -329.8277 0 708200 -329.8277 -329.8277 0.29411266 0.36710108 0.15602502 0.35921187 -329.8277 0 708300 -329.8277 -329.8277 0.64601043 0.50786783 0.76363821 0.66652525 -329.8277 0 708400 -329.8277 -329.8277 -0.026626981 -0.0014886903 -0.033814802 -0.044577452 -329.8277 0 708427 -329.8277 -329.8277 -0.014353198 -0.015306543 -0.0035596918 -0.024193358 -329.8277 0 Loop time of 0.967985 on 1 procs for 519 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 = -329.822503673 -329.82769632 -329.82769632 Force two-norm initial, final = 1.12623 3.60561e-05 Force max component initial, final = 1.0888 3.00445e-05 Final line search alpha, max atom move = 1 3.00445e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72919 | 0.72919 | 0.72919 | 0.0 | 75.33 Neigh | 0.097175 | 0.097175 | 0.097175 | 0.0 | 10.04 Comm | 0.032709 | 0.032709 | 0.032709 | 0.0 | 3.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.06 Other | | 0.1082 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 708427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708427 -329.89667 -329.89667 -347.01469 10.684817 -44.683613 -1007.0453 -329.89667 0 708500 -329.90359 -329.90359 -18.383387 -1.2582401 -27.321341 -26.570581 -329.90359 0 708600 -329.90371 -329.90371 0.046515904 0.0038746933 0.89132555 -0.75565253 -329.90371 0 708700 -329.90372 -329.90372 -0.23074689 -0.35950664 -0.26130614 -0.071427895 -329.90372 0 708800 -329.90372 -329.90372 0.083055275 0.07560217 0.12893138 0.044632277 -329.90372 0 708895 -329.90372 -329.90372 0.00026886876 0.0014794713 -0.0036440283 0.0029711633 -329.90372 0 Loop time of 0.630466 on 1 procs for 468 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.896674635 -329.903715969 -329.903715969 Force two-norm initial, final = 1.29273 1.03107e-05 Force max component initial, final = 1.2501 4.52214e-06 Final line search alpha, max atom move = 1 4.52214e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47412 | 0.47412 | 0.47412 | 0.0 | 75.20 Neigh | 0.037864 | 0.037864 | 0.037864 | 0.0 | 6.01 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 2.38 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.08 Other | | 0.1029 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 708895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708895 -329.98175 -329.98175 -385.32033 -9.5918927 -44.614521 -1101.7546 -329.98175 0 708900 -329.98819 -329.98819 -200.72838 -683.98135 -273.84025 355.63644 -329.98819 0 709000 -329.9905 -329.9905 18.976088 11.134729 31.100798 14.692735 -329.9905 0 709100 -329.99051 -329.99051 0.16031041 0.58955249 0.014251581 -0.12287283 -329.99051 0 709200 -329.99051 -329.99051 -0.055477231 0.08357835 -0.070869519 -0.17914052 -329.99051 0 709253 -329.99051 -329.99051 -0.019618095 -0.011488617 -0.02490436 -0.022461307 -329.99051 0 Loop time of 0.598628 on 1 procs for 358 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 = -329.981751286 -329.990506855 -329.990506855 Force two-norm initial, final = 1.41519 6.72899e-05 Force max component initial, final = 1.36722 3.08944e-05 Final line search alpha, max atom move = 1 3.08944e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47116 | 0.47116 | 0.47116 | 0.0 | 78.71 Neigh | 0.081379 | 0.081379 | 0.081379 | 0.0 | 13.59 Comm | 0.011968 | 0.011968 | 0.011968 | 0.0 | 2.00 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.07 Other | | 0.03363 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709253 -330.07558 -330.07558 -402.99205 -25.148974 -35.043528 -1148.7836 -330.07558 0 709300 -330.08535 -330.08535 -7.2354738 3.8124487 52.088594 -77.607464 -330.08535 0 709400 -330.0856 -330.0856 -3.4082128 -0.62836422 -5.7014338 -3.8948403 -330.0856 0 709500 -330.08561 -330.08561 -0.15591499 -0.65407828 -0.12893768 0.31527099 -330.08561 0 709600 -330.08561 -330.08561 -0.0061827268 0.002273408 -0.036689165 0.015867576 -330.08561 0 709700 -330.08561 -330.08561 9.6356168e-05 0.00013275749 8.4379692e-05 7.1931319e-05 -330.08561 0 709800 -330.08561 -330.08561 -2.4563669e-08 9.7350611e-09 6.279544e-08 -1.4622151e-07 -330.08561 0 709875 -330.08561 -330.08561 -3.9309784e-08 -4.2295824e-08 -1.6115483e-09 -7.4021981e-08 -330.08561 0 Loop time of 0.897615 on 1 procs for 622 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.075582334 -330.085606449 -330.085606449 Force two-norm initial, final = 1.47758 1.06894e-10 Force max component initial, final = 1.42506 9.18424e-11 Final line search alpha, max atom move = 1 9.18424e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71926 | 0.71926 | 0.71926 | 0.0 | 80.13 Neigh | 0.044116 | 0.044116 | 0.044116 | 0.0 | 4.91 Comm | 0.051502 | 0.051502 | 0.051502 | 0.0 | 5.74 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.08188 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709875 -330.17392 -330.17392 -405.75058 -49.6945 -18.751424 -1148.8058 -330.17392 0 709900 -330.18392 -330.18392 45.260236 117.70205 -91.265471 109.34413 -330.18392 0 710000 -330.18458 -330.18458 -3.1049783 -2.2738592 -4.390398 -2.6506776 -330.18458 0 710100 -330.1846 -330.1846 0.85692221 1.04341 -0.73724127 2.2645979 -330.1846 0 710200 -330.1846 -330.1846 -0.021581984 0.053121944 -0.020255952 -0.097611944 -330.1846 0 710300 -330.1846 -330.1846 -0.007488594 -0.0037877096 -0.0085563854 -0.010121687 -330.1846 0 710310 -330.1846 -330.1846 0.0067519132 0.00021111601 0.025833431 -0.0057888071 -330.1846 0 Loop time of 0.869344 on 1 procs for 435 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 = -330.173915566 -330.184601884 -330.184601884 Force two-norm initial, final = 1.4807 3.29508e-05 Force max component initial, final = 1.42458 3.20234e-05 Final line search alpha, max atom move = 1 3.20234e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70087 | 0.70087 | 0.70087 | 0.0 | 80.62 Neigh | 0.065349 | 0.065349 | 0.065349 | 0.0 | 7.52 Comm | 0.030009 | 0.030009 | 0.030009 | 0.0 | 3.45 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.06 Other | | 0.07252 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710310 -330.27096 -330.27096 -392.42354 -85.665659 5.7010418 -1097.306 -330.27096 0 710400 -330.28139 -330.28139 5.6456117 11.308297 0.60673118 5.0218074 -330.28139 0 710500 -330.28146 -330.28146 -0.8113875 -0.68669134 0.27864835 -2.0261195 -330.28146 0 710600 -330.28146 -330.28146 -0.17241309 -0.16168877 -0.44164093 0.086090428 -330.28146 0 710700 -330.28146 -330.28146 -0.0015307012 -0.0066267965 -0.0048507951 0.006885488 -330.28146 0 710719 -330.28146 -330.28146 0.0027000384 0.018766734 0.0060676311 -0.01673425 -330.28146 0 Loop time of 0.837483 on 1 procs for 409 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 = -330.270962379 -330.281459902 -330.281459902 Force two-norm initial, final = 1.41927 3.58512e-05 Force max component initial, final = 1.36024 2.3251e-05 Final line search alpha, max atom move = 1 2.3251e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6282 | 0.6282 | 0.6282 | 0.0 | 75.01 Neigh | 0.099582 | 0.099582 | 0.099582 | 0.0 | 11.89 Comm | 0.042329 | 0.042329 | 0.042329 | 0.0 | 5.05 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.06 Other | | 0.06679 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710719 -330.35944 -330.35944 -352.90747 -123.73042 41.089209 -976.0812 -330.35944 0 710800 -330.36845 -330.36845 22.594572 27.989432 12.510706 27.283579 -330.36845 0 710900 -330.36854 -330.36854 -0.08503263 0.12393053 -0.15994922 -0.21907919 -330.36854 0 711000 -330.36854 -330.36854 1.1280236 1.6272468 1.04151 0.71531382 -330.36854 0 711100 -330.36854 -330.36854 -0.047714038 0.61730069 0.21670529 -0.97714809 -330.36854 0 711200 -330.36854 -330.36854 0.054788219 -0.076203124 -0.034446076 0.27501386 -330.36854 0 711300 -330.36854 -330.36854 0.025538944 0.046141684 0.0052525353 0.025222611 -330.36854 0 711392 -330.36854 -330.36854 0.0029005301 0.01115281 -0.0092808697 0.0068296497 -330.36854 0 Loop time of 0.989621 on 1 procs for 673 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 = -330.359441721 -330.368538641 -330.368538641 Force two-norm initial, final = 1.27112 2.08299e-05 Force max component initial, final = 1.20957 1.38144e-05 Final line search alpha, max atom move = 1 1.38144e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76557 | 0.76557 | 0.76557 | 0.0 | 77.36 Neigh | 0.089612 | 0.089612 | 0.089612 | 0.0 | 9.06 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 2.13 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.09 Other | | 0.1124 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 711392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711392 -330.43102 -330.43102 -275.92465 -153.40609 83.607838 -757.9757 -330.43102 0 711400 -330.43569 -330.43569 6.5529229 -25.710185 47.961976 -2.5930223 -330.43569 0 711500 -330.43726 -330.43726 8.6236442 15.747506 8.4415338 1.6818929 -330.43726 0 711600 -330.43728 -330.43728 -0.56693073 -0.58563189 -0.60614388 -0.50901641 -330.43728 0 711700 -330.43728 -330.43728 -0.14966339 -0.086427454 -0.10494014 -0.25762258 -330.43728 0 711800 -330.43728 -330.43728 0.00074486154 -0.072596562 0.017105555 0.057725592 -330.43728 0 711900 -330.43728 -330.43728 -7.0273037e-06 -0.00013296004 0.00018295715 -7.1079022e-05 -330.43728 0 712000 -330.43728 -330.43728 -1.0020217e-07 -1.1837538e-06 -1.5164747e-06 2.399622e-06 -330.43728 0 712100 -330.43728 -330.43728 -1.0978287e-07 -9.7472131e-08 -1.5460645e-07 -7.7270029e-08 -330.43728 0 712125 -330.43728 -330.43728 -7.5433037e-08 1.2625493e-08 -2.9889998e-08 -2.090346e-07 -330.43728 0 Loop time of 0.796811 on 1 procs for 733 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 = -330.43101865 -330.437276371 -330.437276371 Force two-norm initial, final = 1.00433 2.62885e-10 Force max component initial, final = 0.939016 2.59027e-10 Final line search alpha, max atom move = 1 2.59027e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60647 | 0.60647 | 0.60647 | 0.0 | 76.11 Neigh | 0.091149 | 0.091149 | 0.091149 | 0.0 | 11.44 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 4.50 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.10 Other | | 0.0624 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 712125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712125 -330.47836 -330.47836 -155.38944 -158.772 126.95712 -434.35344 -330.47836 0 712200 -330.48079 -330.48079 -9.7311432 -1.6539717 -22.538529 -5.0009292 -330.48079 0 712300 -330.48084 -330.48084 -1.2183469 -3.2241961 -0.83246856 0.40162403 -330.48084 0 712400 -330.48084 -330.48084 -0.05589967 -0.3379489 0.24467067 -0.074420782 -330.48084 0 712500 -330.48084 -330.48084 -0.61319428 -0.23911375 -1.0006766 -0.59979251 -330.48084 0 712600 -330.48084 -330.48084 -0.0093710884 -0.0068490381 -0.0087869194 -0.012477308 -330.48084 0 712680 -330.48084 -330.48084 -0.0014668298 -0.0041458386 0.0039464381 -0.0042010889 -330.48084 0 Loop time of 0.653532 on 1 procs for 555 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 = -330.478361088 -330.480841955 -330.480841955 Force two-norm initial, final = 0.617635 9.4734e-06 Force max component initial, final = 0.537966 5.20415e-06 Final line search alpha, max atom move = 1 5.20415e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51871 | 0.51871 | 0.51871 | 0.0 | 79.37 Neigh | 0.045841 | 0.045841 | 0.045841 | 0.0 | 7.01 Comm | 0.030864 | 0.030864 | 0.030864 | 0.0 | 4.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05744 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 712680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712680 -330.49823 -330.49823 -33.680003 -155.89093 166.33681 -111.48589 -330.49823 0 712700 -330.49847 -330.49847 -4.7808729 7.0480812 -4.5117048 -16.878995 -330.49847 0 712800 -330.49851 -330.49851 -0.20581897 -0.18108387 -0.23364649 -0.20272655 -330.49851 0 712900 -330.49851 -330.49851 0.50662627 1.3146336 0.38160092 -0.17635569 -330.49851 0 713000 -330.49851 -330.49851 0.0817659 0.092505152 0.11342304 0.039369508 -330.49851 0 713100 -330.49851 -330.49851 -0.0019520138 0.0091786802 0.0069730441 -0.022007766 -330.49851 0 713200 -330.49851 -330.49851 -6.82568e-05 -7.8069635e-05 -5.6562592e-05 -7.0138173e-05 -330.49851 0 713300 -330.49851 -330.49851 -1.4965585e-07 -2.5746122e-06 3.9930011e-07 1.7263445e-06 -330.49851 0 713312 -330.49851 -330.49851 -2.9306893e-09 -2.0616403e-08 -1.2290325e-08 2.411466e-08 -330.49851 0 Loop time of 0.541219 on 1 procs for 632 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 = -330.49823203 -330.498512429 -330.498512429 Force two-norm initial, final = 0.318778 4.42978e-10 Force max component initial, final = 0.205984 1.37394e-10 Final line search alpha, max atom move = 1 1.37394e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4499 | 0.4499 | 0.4499 | 0.0 | 83.13 Neigh | 0.02433 | 0.02433 | 0.02433 | 0.0 | 4.50 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 3.01 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.12 Other | | 0.0499 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 713312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713312 -330.4926 -330.4926 72.934961 -170.38392 215.12532 174.06348 -330.4926 0 713400 -330.493 -330.493 1.3340458 0.99041355 1.4979492 1.5137746 -330.493 0 713500 -330.493 -330.493 -0.1775765 -0.9599853 0.66881008 -0.24155429 -330.493 0 713600 -330.493 -330.493 -0.14048882 0.37087989 -0.082816289 -0.70953006 -330.493 0 713700 -330.493 -330.493 -0.21686813 -0.19916132 -0.2260422 -0.22540087 -330.493 0 713800 -330.493 -330.493 -0.0021775754 0.0084607516 0.0052618069 -0.020255285 -330.493 0 713900 -330.493 -330.493 -0.026403508 0.12085514 -0.078015724 -0.12204994 -330.493 0 714000 -330.493 -330.493 0.019345427 0.045614542 0.019543861 -0.0071221228 -330.493 0 714100 -330.493 -330.493 0.00051466465 0.0005732418 0.00040893578 0.00056181636 -330.493 0 714200 -330.493 -330.493 6.5365338e-09 3.6564195e-08 1.8092609e-08 -3.5047203e-08 -330.493 0 714300 -330.493 -330.493 -6.6382131e-09 -4.7648965e-09 -7.6521619e-09 -7.4975809e-09 -330.493 0 714302 -330.493 -330.493 -2.987727e-10 -6.0373992e-09 1.9034898e-09 3.2375913e-09 -330.493 0 Loop time of 1.11207 on 1 procs for 990 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 = -330.492599592 -330.492997212 -330.492997212 Force two-norm initial, final = 0.408591 9.81959e-12 Force max component initial, final = 0.266392 7.47875e-12 Final line search alpha, max atom move = 1 7.47875e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95214 | 0.95214 | 0.95214 | 0.0 | 85.62 Neigh | 0.013223 | 0.013223 | 0.013223 | 0.0 | 1.19 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 2.26 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.10 Other | | 0.1203 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 714302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714302 -330.46696 -330.46696 154.12216 -184.69353 246.89866 400.16134 -330.46696 0 714400 -330.46843 -330.46843 1.9016927 3.0241806 3.9115059 -1.2306084 -330.46843 0 714500 -330.46843 -330.46843 0.23853271 0.67669982 -0.57856502 0.61746332 -330.46843 0 714600 -330.46843 -330.46843 0.36982465 1.2046658 -0.25323319 0.15804134 -330.46843 0 714700 -330.46843 -330.46843 -0.00090223203 -0.012097521 -0.013050721 0.022441546 -330.46843 0 714800 -330.46843 -330.46843 0.00041794058 0.0012356693 0.0018840507 -0.0018658982 -330.46843 0 714900 -330.46843 -330.46843 -0.00024425753 -0.0002168688 -0.00020613589 -0.0003097679 -330.46843 0 715000 -330.46843 -330.46843 -7.9943107e-08 -1.2224445e-06 -1.4817545e-06 2.4643697e-06 -330.46843 0 715100 -330.46843 -330.46843 1.4226665e-08 1.4671556e-08 1.4780835e-08 1.3227603e-08 -330.46843 0 715104 -330.46843 -330.46843 2.4755909e-09 3.9270878e-10 3.2726199e-09 3.7614441e-09 -330.46843 0 Loop time of 0.810255 on 1 procs for 802 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 = -330.466960355 -330.468432273 -330.468432273 Force two-norm initial, final = 0.643525 8.22987e-12 Force max component initial, final = 0.495552 4.65756e-12 Final line search alpha, max atom move = 1 4.65756e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6812 | 0.6812 | 0.6812 | 0.0 | 84.07 Neigh | 0.040153 | 0.040153 | 0.040153 | 0.0 | 4.96 Comm | 0.021077 | 0.021077 | 0.021077 | 0.0 | 2.60 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.10 Other | | 0.06684 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 715104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715104 -330.42914 -330.42914 185.96333 -192.06619 245.19911 504.75708 -330.42914 0 715200 -330.43131 -330.43131 -1.5213799 -0.99391982 -3.0535816 -0.51663819 -330.43131 0 715300 -330.43131 -330.43131 0.38985844 0.82713992 -0.51125609 0.85369149 -330.43131 0 715400 -330.43131 -330.43131 0.37180551 0.33898416 0.67726516 0.099167195 -330.43131 0 715500 -330.43131 -330.43131 -0.0028083542 0.0018241894 -0.010552846 0.00030359406 -330.43131 0 715600 -330.43131 -330.43131 -4.436155e-05 -0.00013900941 -0.00011942256 0.00012534732 -330.43131 0 715700 -330.43131 -330.43131 -9.2975833e-07 -2.7447528e-06 1.2988957e-06 -1.3434179e-06 -330.43131 0 715794 -330.43131 -330.43131 6.0357596e-09 4.5891081e-09 -6.2706219e-08 7.622439e-08 -330.43131 0 Loop time of 0.6023 on 1 procs for 690 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 = -330.42914062 -330.431307841 -330.431307841 Force two-norm initial, final = 0.758612 1.25626e-10 Force max component initial, final = 0.625148 9.43911e-11 Final line search alpha, max atom move = 1 9.43911e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50241 | 0.50241 | 0.50241 | 0.0 | 83.42 Neigh | 0.023576 | 0.023576 | 0.023576 | 0.0 | 3.91 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 3.04 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.05713 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 61 Dangerous builds = 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 : 715794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715794 -330.38588 -330.38588 189.07186 -183.28894 223.74489 526.75961 -330.38588 0 715800 -330.38748 -330.38748 7.9524119 -5.7429813 -129.73406 159.33427 -330.38748 0 715900 -330.38814 -330.38814 -4.7665197 -9.1081245 -2.4904581 -2.7009764 -330.38814 0 716000 -330.38814 -330.38814 0.38835523 0.62182478 0.59243248 -0.049191567 -330.38814 0 716100 -330.38814 -330.38814 0.050365476 -0.14730511 0.28372046 0.014681085 -330.38814 0 716200 -330.38814 -330.38814 -0.042982129 -0.041399236 -0.045451172 -0.042095978 -330.38814 0 716300 -330.38814 -330.38814 0.0007408247 0.0017697231 0.0023078353 -0.0018550843 -330.38814 0 716400 -330.38814 -330.38814 2.1165559e-06 5.2998983e-05 1.9024053e-05 -6.5673368e-05 -330.38814 0 716500 -330.38814 -330.38814 -1.4410534e-05 -1.4514039e-05 -1.3930557e-05 -1.4787005e-05 -330.38814 0 716588 -330.38814 -330.38814 -5.478733e-09 -1.9546009e-08 -1.2515326e-08 1.5625136e-08 -330.38814 0 Loop time of 0.941908 on 1 procs for 794 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 = -330.385876117 -330.388139991 -330.388139991 Force two-norm initial, final = 0.769929 3.69178e-11 Force max component initial, final = 0.652478 2.42209e-11 Final line search alpha, max atom move = 1 2.42209e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79942 | 0.79942 | 0.79942 | 0.0 | 84.87 Neigh | 0.02665 | 0.02665 | 0.02665 | 0.0 | 2.83 Comm | 0.036658 | 0.036658 | 0.036658 | 0.0 | 3.89 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.09 Other | | 0.07816 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 716588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716588 -330.34251 -330.34251 177.53052 -152.67668 191.9243 493.34393 -330.34251 0 716600 -330.34424 -330.34424 -38.886812 -45.396379 -26.199579 -45.064479 -330.34424 0 716700 -330.34445 -330.34445 -0.70033468 -3.432531 0.22014482 1.1113821 -330.34445 0 716800 -330.34445 -330.34445 -1.4810277 -2.0332368 -0.4275075 -1.9823388 -330.34445 0 716900 -330.34445 -330.34445 -0.040225654 0.013148171 -0.015797685 -0.11802745 -330.34445 0 717000 -330.34445 -330.34445 7.7080195e-05 -0.00098857938 -0.0024399235 0.0036597435 -330.34445 0 717100 -330.34445 -330.34445 2.8455282e-07 9.0616565e-07 -2.9025317e-07 2.3774597e-07 -330.34445 0 717200 -330.34445 -330.34445 -7.4946634e-10 2.9499955e-09 1.8103146e-09 -7.0087092e-09 -330.34445 0 717262 -330.34445 -330.34445 1.4825072e-09 -8.731725e-10 4.297306e-09 1.023388e-09 -330.34445 0 Loop time of 0.580193 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342510267 -330.344449368 -330.344449368 Force two-norm initial, final = 0.706785 6.80681e-12 Force max component initial, final = 0.611163 5.32367e-12 Final line search alpha, max atom move = 1 5.32367e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47517 | 0.47517 | 0.47517 | 0.0 | 81.90 Neigh | 0.031778 | 0.031778 | 0.031778 | 0.0 | 5.48 Comm | 0.018186 | 0.018186 | 0.018186 | 0.0 | 3.13 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.05423 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 717262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717262 -330.30333 -330.30333 160.0182 -98.042419 155.2047 422.89231 -330.30333 0 717300 -330.30468 -330.30468 9.5889746 10.241079 1.1417835 17.384061 -330.30468 0 717400 -330.30474 -330.30474 -1.0367435 -1.6484642 -0.52578303 -0.93598336 -330.30474 0 717500 -330.30474 -330.30474 -0.192478 -0.31318218 -0.074315042 -0.18993678 -330.30474 0 717600 -330.30474 -330.30474 -0.0084965302 0.0033305856 -0.021457233 -0.0073629426 -330.30474 0 717609 -330.30474 -330.30474 -0.003237992 0.0011075227 -0.01379426 0.0029727616 -330.30474 0 Loop time of 0.3041 on 1 procs for 347 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 = -330.303329056 -330.304742835 -330.304742835 Force two-norm initial, final = 0.592528 2.37015e-05 Force max component initial, final = 0.523948 1.70915e-05 Final line search alpha, max atom move = 1 1.70915e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24826 | 0.24826 | 0.24826 | 0.0 | 81.64 Neigh | 0.017219 | 0.017219 | 0.017219 | 0.0 | 5.66 Comm | 0.0095842 | 0.0095842 | 0.0095842 | 0.0 | 3.15 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.12 Other | | 0.02859 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717609 -330.27174 -330.27174 136.08482 -33.235909 115.07091 326.41945 -330.27174 0 717700 -330.27259 -330.27259 3.1086719 3.1402826 3.2608874 2.9248457 -330.27259 0 717800 -330.27259 -330.27259 -0.82486828 -1.1917666 -0.51987212 -0.76296608 -330.27259 0 717900 -330.27259 -330.27259 0.51779038 0.83101067 -0.22710202 0.94946248 -330.27259 0 718000 -330.27259 -330.27259 0.03505652 0.006319754 0.077307775 0.02154203 -330.27259 0 718100 -330.27259 -330.27259 0.0013137221 0.00094700124 0.0015310153 0.0014631497 -330.27259 0 718200 -330.27259 -330.27259 2.1455885e-05 1.9556008e-05 1.8905595e-05 2.5906052e-05 -330.27259 0 718300 -330.27259 -330.27259 -1.779135e-08 2.7564828e-09 -1.4839428e-08 -4.1291105e-08 -330.27259 0 718400 -330.27259 -330.27259 -5.6373676e-09 -6.9149399e-09 -1.4454942e-08 4.4577795e-09 -330.27259 0 718415 -330.27259 -330.27259 1.5123882e-09 7.5150181e-10 1.1577469e-09 2.6279158e-09 -330.27259 0 Loop time of 0.769472 on 1 procs for 806 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 = -330.27174081 -330.272593666 -330.272593666 Force two-norm initial, final = 0.447984 4.96938e-12 Force max component initial, final = 0.404467 3.25613e-12 Final line search alpha, max atom move = 1 3.25613e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66308 | 0.66308 | 0.66308 | 0.0 | 86.17 Neigh | 0.018466 | 0.018466 | 0.018466 | 0.0 | 2.40 Comm | 0.020566 | 0.020566 | 0.020566 | 0.0 | 2.67 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.11 Other | | 0.0664 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 718415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718415 -330.25009 -330.25009 96.397239 10.230275 70.931104 208.03034 -330.25009 0 718500 -330.25045 -330.25045 -0.083448439 -0.10701787 -0.27665801 0.13333057 -330.25045 0 718600 -330.25045 -330.25045 0.018886764 -0.2211455 0.4070158 -0.12921001 -330.25045 0 718700 -330.25045 -330.25045 0.0094829989 0.0077035438 -0.0042963073 0.02504176 -330.25045 0 718800 -330.25045 -330.25045 -0.0030187097 -0.0030382141 -0.0031089075 -0.0029090075 -330.25045 0 718900 -330.25045 -330.25045 -6.8665634e-07 9.5600021e-06 -1.077961e-05 -8.4036095e-07 -330.25045 0 718970 -330.25045 -330.25045 1.4247265e-08 -1.6357658e-06 1.8754979e-06 -1.9699024e-07 -330.25045 0 Loop time of 0.812051 on 1 procs for 555 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 = -330.25008605 -330.250452797 -330.250452797 Force two-norm initial, final = 0.284349 3.2272e-09 Force max component initial, final = 0.257797 2.32436e-09 Final line search alpha, max atom move = 1 2.32436e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68544 | 0.68544 | 0.68544 | 0.0 | 84.41 Neigh | 0.016923 | 0.016923 | 0.016923 | 0.0 | 2.08 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.67 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.08 Other | | 0.08727 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718970 -330.23948 -330.23948 35.415176 10.504135 23.3903 72.351094 -330.23948 0 719000 -330.23954 -330.23954 -4.4221501 -5.53862 -1.7751572 -5.9526732 -330.23954 0 719100 -330.23955 -330.23955 -0.42038191 -0.66792856 -0.34716005 -0.24605712 -330.23955 0 719200 -330.23955 -330.23955 -0.27971687 -0.5066009 -0.30377291 -0.028776793 -330.23955 0 719300 -330.23955 -330.23955 -0.22308039 -0.32623802 -0.42336336 0.080360196 -330.23955 0 719400 -330.23955 -330.23955 0.0021106508 -0.0042042339 0.012396738 -0.0018605521 -330.23955 0 719500 -330.23955 -330.23955 1.8130621e-05 0.00046690546 -0.00063663439 0.00022412079 -330.23955 0 719600 -330.23955 -330.23955 -2.3967802e-05 -2.8825817e-05 -1.7784227e-05 -2.5293363e-05 -330.23955 0 719700 -330.23955 -330.23955 4.9174683e-08 2.4182121e-07 -1.5971055e-07 6.5413386e-08 -330.23955 0 719746 -330.23955 -330.23955 3.8449479e-09 6.8891801e-09 3.1614988e-09 1.4841648e-09 -330.23955 0 Loop time of 1.01173 on 1 procs for 776 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 = -330.239483173 -330.239546449 -330.239546449 Force two-norm initial, final = 0.101025 1.5871e-11 Force max component initial, final = 0.0896663 8.53808e-12 Final line search alpha, max atom move = 1 8.53808e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8946 | 0.8946 | 0.8946 | 0.0 | 88.42 Neigh | 0.0058379 | 0.0058379 | 0.0058379 | 0.0 | 0.58 Comm | 0.033373 | 0.033373 | 0.033373 | 0.0 | 3.30 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.07 Other | | 0.07706 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 719746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719746 -330.24021 -330.24021 -37.389025 -17.397204 -25.044594 -69.725277 -330.24021 0 719800 -330.24025 -330.24025 0.8777873 0.95583595 1.8813129 -0.20378689 -330.24025 0 719900 -330.24025 -330.24025 0.67367739 0.78570163 0.20879743 1.0265331 -330.24025 0 720000 -330.24025 -330.24025 0.07108055 0.03724197 -0.037537807 0.21353749 -330.24025 0 720100 -330.24025 -330.24025 -0.0013506655 -0.0005845849 0.0017078657 -0.0051752774 -330.24025 0 720200 -330.24025 -330.24025 -0.014063405 0.0092970908 -0.021992259 -0.029495048 -330.24025 0 720205 -330.24025 -330.24025 0.002452525 -0.0019427822 0.0015771105 0.0077232466 -330.24025 0 Loop time of 0.681388 on 1 procs for 459 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 = -330.240207207 -330.240247638 -330.240247638 Force two-norm initial, final = 0.0974889 3.27321e-05 Force max component initial, final = 0.0864145 9.57183e-06 Final line search alpha, max atom move = 1 9.57183e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62127 | 0.62127 | 0.62127 | 0.0 | 91.18 Neigh | 0.005172 | 0.005172 | 0.005172 | 0.0 | 0.76 Comm | 0.0099695 | 0.0099695 | 0.0099695 | 0.0 | 1.46 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Other | | 0.04447 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 720205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720205 -330.25216 -330.25216 -101.43457 -29.728539 -71.281014 -203.29417 -330.25216 0 720300 -330.25246 -330.25246 0.31708749 3.5093408 0.24435584 -2.8024342 -330.25246 0 720400 -330.25246 -330.25246 0.92685005 1.577326 0.93955774 0.26366644 -330.25246 0 720500 -330.25246 -330.25246 0.23010394 0.4713211 0.58225451 -0.36326378 -330.25246 0 720600 -330.25246 -330.25246 -0.12822808 -0.1691637 -0.08348152 -0.132039 -330.25246 0 720700 -330.25246 -330.25246 -8.1156448e-05 -1.3094579e-05 -0.00011907025 -0.00011130451 -330.25246 0 720800 -330.25246 -330.25246 -5.4701031e-07 2.5746664e-06 -1.8426496e-06 -2.3730477e-06 -330.25246 0 720827 -330.25246 -330.25246 3.9058586e-06 5.2600993e-06 -2.5442916e-06 9.0017682e-06 -330.25246 0 Loop time of 0.656074 on 1 procs for 622 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 = -330.252156392 -330.252464387 -330.252464387 Force two-norm initial, final = 0.278317 1.33464e-08 Force max component initial, final = 0.251946 1.11561e-08 Final line search alpha, max atom move = 1 1.11561e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5446 | 0.5446 | 0.5446 | 0.0 | 83.01 Neigh | 0.038762 | 0.038762 | 0.038762 | 0.0 | 5.91 Comm | 0.014298 | 0.014298 | 0.014298 | 0.0 | 2.18 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.09 Other | | 0.05772 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 720827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720827 -330.27467 -330.27467 -144.40907 -1.1357022 -113.09202 -318.9995 -330.27467 0 720900 -330.27543 -330.27543 3.557531 2.2983847 3.1077781 5.2664302 -330.27543 0 721000 -330.27545 -330.27545 0.40881363 -0.77839962 0.51888548 1.485955 -330.27545 0 721100 -330.27545 -330.27545 -0.028007648 -0.65598931 -0.22756688 0.79953325 -330.27545 0 721200 -330.27545 -330.27545 0.0082530289 0.028575371 0.033983464 -0.037799748 -330.27545 0 721293 -330.27545 -330.27545 -0.0010774445 -0.0033264566 -0.0032686252 0.0033627483 -330.27545 0 Loop time of 0.360773 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.274667089 -330.275446437 -330.275446437 Force two-norm initial, final = 0.433629 7.14091e-06 Force max component initial, final = 0.395308 4.16729e-06 Final line search alpha, max atom move = 1 4.16729e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29323 | 0.29323 | 0.29323 | 0.0 | 81.28 Neigh | 0.023956 | 0.023956 | 0.023956 | 0.0 | 6.64 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 3.14 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.11 Other | | 0.0318 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 721293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721293 -330.30605 -330.30605 -170.24412 55.053099 -150.06295 -415.72251 -330.30605 0 721300 -330.30709 -330.30709 -21.334608 24.321836 -69.662545 -18.663116 -330.30709 0 721400 -330.3074 -330.3074 -0.9114711 -1.9382228 -0.87379673 0.077606253 -330.3074 0 721500 -330.30741 -330.30741 -0.32168737 -0.014776882 0.53421073 -1.484496 -330.30741 0 721600 -330.30741 -330.30741 -0.27025695 0.1117854 -0.55182323 -0.37073303 -330.30741 0 721700 -330.30741 -330.30741 0.16752078 0.16214356 0.55222063 -0.21180185 -330.30741 0 721800 -330.30741 -330.30741 -0.13416118 -0.060618164 -0.14434151 -0.19752386 -330.30741 0 721900 -330.30741 -330.30741 7.9150668e-05 0.00036023585 -7.3720629e-05 -4.9063221e-05 -330.30741 0 722000 -330.30741 -330.30741 6.2654606e-05 4.3420957e-05 0.00010203729 4.2505574e-05 -330.30741 0 722089 -330.30741 -330.30741 -7.6500243e-09 -8.5303225e-09 -2.4992598e-08 1.0572848e-08 -330.30741 0 Loop time of 1.21311 on 1 procs for 796 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3060502 -330.307410034 -330.307410034 Force two-norm initial, final = 0.570193 4.54238e-11 Force max component initial, final = 0.515108 3.09644e-11 Final line search alpha, max atom move = 1 3.09644e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 83.83 Neigh | 0.060702 | 0.060702 | 0.060702 | 0.0 | 5.00 Comm | 0.035825 | 0.035825 | 0.035825 | 0.0 | 2.95 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.06 Other | | 0.09882 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 722089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722089 -330.34362 -330.34362 -189.27238 108.76567 -183.47184 -493.11097 -330.34362 0 722100 -330.34515 -330.34515 -143.29921 -108.70494 -236.94957 -84.243125 -330.34515 0 722200 -330.34557 -330.34557 1.8075774 -6.9651268 3.8307527 8.5571064 -330.34557 0 722300 -330.34558 -330.34558 -0.084773704 0.71294957 -0.29194842 -0.67532226 -330.34558 0 722400 -330.34558 -330.34558 0.6760559 0.68896864 0.4303463 0.90885275 -330.34558 0 722500 -330.34558 -330.34558 -0.00033365559 -0.0027719273 -0.0014842217 0.0032551822 -330.34558 0 722548 -330.34558 -330.34558 -4.0085982e-05 0.00045557293 -0.00067176663 9.5935754e-05 -330.34558 0 Loop time of 0.812371 on 1 procs for 459 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 = -330.343616258 -330.345581079 -330.345581079 Force two-norm initial, final = 0.686678 1.49901e-06 Force max component initial, final = 0.610913 8.32182e-07 Final line search alpha, max atom move = 1 8.32182e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65038 | 0.65038 | 0.65038 | 0.0 | 80.06 Neigh | 0.096493 | 0.096493 | 0.096493 | 0.0 | 11.88 Comm | 0.016724 | 0.016724 | 0.016724 | 0.0 | 2.06 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.06 Other | | 0.04816 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 722548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722548 -330.38389 -330.38389 -203.57602 143.39891 -213.59333 -540.53363 -330.38389 0 722600 -330.38626 -330.38626 29.349906 41.203962 23.214453 23.631304 -330.38626 0 722700 -330.38633 -330.38633 1.0480358 1.4325209 0.042061272 1.6695253 -330.38633 0 722800 -330.38633 -330.38633 -0.22629162 -0.0010948603 -0.98892594 0.31114595 -330.38633 0 722900 -330.38633 -330.38633 0.05236445 0.074305679 0.44734709 -0.36455942 -330.38633 0 723000 -330.38633 -330.38633 -0.25646386 -0.06971088 -0.23133303 -0.46834768 -330.38633 0 723100 -330.38633 -330.38633 -0.0095883908 -0.011555483 -0.010880251 -0.0063294373 -330.38633 0 723175 -330.38633 -330.38633 0.00034393303 0.00046500855 8.6525595e-05 0.00048026494 -330.38633 0 Loop time of 0.99045 on 1 procs for 627 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 = -330.383888971 -330.386329918 -330.386329918 Force two-norm initial, final = 0.763971 8.86936e-07 Force max component initial, final = 0.669562 5.95003e-07 Final line search alpha, max atom move = 1 5.95003e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88522 | 0.88522 | 0.88522 | 0.0 | 89.38 Neigh | 0.031516 | 0.031516 | 0.031516 | 0.0 | 3.18 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 1.51 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.05808 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723175 -330.42231 -330.42231 -202.85482 162.89188 -237.10927 -534.34706 -330.42231 0 723200 -330.42456 -330.42456 17.481583 14.950166 20.031625 17.462957 -330.42456 0 723300 -330.42482 -330.42482 2.0430412 2.1262215 2.301606 1.7012961 -330.42482 0 723400 -330.42483 -330.42483 -0.52253156 -0.43141459 -1.1950803 0.058900258 -330.42483 0 723500 -330.42483 -330.42483 -0.55873554 -0.024483394 -1.1847914 -0.46693178 -330.42483 0 723600 -330.42483 -330.42483 -0.28444845 -0.51270783 -0.080456375 -0.26018114 -330.42483 0 723700 -330.42483 -330.42483 -0.16094915 0.018325596 -0.23514623 -0.26602683 -330.42483 0 723800 -330.42483 -330.42483 -0.12304017 -0.013204935 -0.16957619 -0.18633939 -330.42483 0 723900 -330.42483 -330.42483 -0.033423961 -0.042125129 -0.02437469 -0.033772064 -330.42483 0 724000 -330.42483 -330.42483 0.00076600707 0.0038670554 -0.005986045 0.0044170108 -330.42483 0 724064 -330.42483 -330.42483 -0.0027263779 -0.0031228022 -0.0032589217 -0.00179741 -330.42483 0 Loop time of 0.785075 on 1 procs for 889 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 = -330.422309519 -330.42482793 -330.42482793 Force two-norm initial, final = 0.773405 6.91925e-06 Force max component initial, final = 0.661787 4.03609e-06 Final line search alpha, max atom move = 1 4.03609e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61437 | 0.61437 | 0.61437 | 0.0 | 78.26 Neigh | 0.088127 | 0.088127 | 0.088127 | 0.0 | 11.23 Comm | 0.020153 | 0.020153 | 0.020153 | 0.0 | 2.57 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.10 Other | | 0.06143 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 724064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724064 -330.45258 -330.45258 -172.353 175.47272 -247.44084 -445.09088 -330.45258 0 724100 -330.45437 -330.45437 -8.4494629 8.9661966 -8.0379194 -26.276666 -330.45437 0 724200 -330.45452 -330.45452 8.5930134 7.8842357 5.7522623 12.142542 -330.45452 0 724300 -330.45452 -330.45452 -0.60281255 0.090450414 -0.93090268 -0.96798538 -330.45452 0 724400 -330.45452 -330.45452 0.011971571 -0.28252281 0.01757629 0.30086123 -330.45452 0 724500 -330.45452 -330.45452 0.1280541 0.11046533 0.079586017 0.19411096 -330.45452 0 724600 -330.45452 -330.45452 -0.0010883294 -0.0011619057 -0.00058499101 -0.0015180916 -330.45452 0 724661 -330.45452 -330.45452 -0.0002715624 -0.00043068437 -0.00020767243 -0.00017633039 -330.45452 0 Loop time of 0.605104 on 1 procs for 597 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452581418 -330.454521538 -330.454521538 Force two-norm initial, final = 0.684898 7.61528e-07 Force max component initial, final = 0.55115 5.33039e-07 Final line search alpha, max atom move = 1 5.33039e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49462 | 0.49462 | 0.49462 | 0.0 | 81.74 Neigh | 0.038552 | 0.038552 | 0.038552 | 0.0 | 6.37 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 2.57 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.05576 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 724661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724661 -330.46681 -330.46681 -98.196191 185.36075 -235.32494 -244.62438 -330.46681 0 724700 -330.46753 -330.46753 7.5058941 44.403405 -6.5873919 -15.29833 -330.46753 0 724800 -330.4676 -330.4676 -2.3671351 0.77920222 -1.0665468 -6.8140606 -330.4676 0 724900 -330.4676 -330.4676 0.71041155 0.55114112 1.4496745 0.130419 -330.4676 0 725000 -330.4676 -330.4676 0.35842328 0.72521822 0.61057963 -0.26052801 -330.4676 0 725100 -330.4676 -330.4676 0.046807252 0.15405632 0.057030213 -0.070664773 -330.4676 0 725200 -330.4676 -330.4676 0.012531309 0.01030108 0.038133623 -0.010840778 -330.4676 0 725300 -330.4676 -330.4676 -0.00014571748 0.00053419346 -9.9729641e-05 -0.00087161625 -330.4676 0 725400 -330.4676 -330.4676 -5.3152926e-05 -4.9976928e-05 -5.3306881e-05 -5.6174968e-05 -330.4676 0 725425 -330.4676 -330.4676 -4.1453454e-07 1.054777e-05 -1.2224733e-05 4.3335963e-07 -330.4676 0 Loop time of 1.15702 on 1 procs for 764 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 = -330.466807347 -330.467602129 -330.467602129 Force two-norm initial, final = 0.488027 1.38272e-07 Force max component initial, final = 0.302869 3.21107e-08 Final line search alpha, max atom move = 1 3.21107e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88189 | 0.88189 | 0.88189 | 0.0 | 76.22 Neigh | 0.094168 | 0.094168 | 0.094168 | 0.0 | 8.14 Comm | 0.048602 | 0.048602 | 0.048602 | 0.0 | 4.20 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.07 Other | | 0.1314 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 116 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 : 725425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725425 -330.45755 -330.45755 30.925037 202.69494 -196.68762 86.767798 -330.45755 0 725500 -330.4578 -330.4578 0.65466162 -2.2022823 1.6819385 2.4843286 -330.4578 0 725600 -330.45781 -330.45781 1.5242096 6.9364723 -0.86037468 -1.5034688 -330.45781 0 725700 -330.45781 -330.45781 -0.28421008 -0.47186293 -0.017213915 -0.3635534 -330.45781 0 725800 -330.45781 -330.45781 0.013163801 0.022792386 -0.039776576 0.056475594 -330.45781 0 725900 -330.45781 -330.45781 0.0067671537 0.0069245245 0.0072995662 0.0060773705 -330.45781 0 726000 -330.45781 -330.45781 1.065927e-07 -3.2747747e-07 1.032426e-06 -3.851704e-07 -330.45781 0 726020 -330.45781 -330.45781 2.6491076e-07 3.8662007e-06 -2.86371e-07 -2.7850974e-06 -330.45781 0 Loop time of 0.457481 on 1 procs for 595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457548424 -330.45780869 -330.45780869 Force two-norm initial, final = 0.368866 6.04029e-09 Force max component initial, final = 0.250933 4.78523e-09 Final line search alpha, max atom move = 1 4.78523e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37964 | 0.37964 | 0.37964 | 0.0 | 82.98 Neigh | 0.020863 | 0.020863 | 0.020863 | 0.0 | 4.56 Comm | 0.014192 | 0.014192 | 0.014192 | 0.0 | 3.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.04215 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726020 -330.41881 -330.41881 250.06285 274.01595 -151.11693 627.28952 -330.41881 0 726100 -330.42201 -330.42201 8.0965704 25.816791 -4.0799156 2.5528355 -330.42201 0 726200 -330.42204 -330.42204 0.12977426 0.85507322 0.63268859 -1.098439 -330.42204 0 726300 -330.42204 -330.42204 -0.10537682 0.058054644 -0.30564636 -0.068538734 -330.42204 0 726400 -330.42204 -330.42204 -0.3411811 -0.56263252 -0.26070006 -0.20021074 -330.42204 0 726500 -330.42204 -330.42204 -0.10832412 -0.15192851 -0.099570484 -0.07347336 -330.42204 0 726600 -330.42204 -330.42204 0.056206928 0.11719054 0.08251941 -0.031089163 -330.42204 0 726700 -330.42204 -330.42204 -0.03626377 -0.045394969 -0.036162412 -0.027233928 -330.42204 0 726800 -330.42204 -330.42204 6.4630597e-05 -0.00028619135 0.00046824815 1.1834988e-05 -330.42204 0 726808 -330.42204 -330.42204 1.2849288e-05 -0.00013686621 -0.00048406608 0.00065948016 -330.42204 0 Loop time of 1.05135 on 1 procs for 788 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 = -330.418813717 -330.422043123 -330.422043123 Force two-norm initial, final = 0.895479 1.03711e-06 Force max component initial, final = 0.776596 8.16299e-07 Final line search alpha, max atom move = 1 8.16299e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94561 | 0.94561 | 0.94561 | 0.0 | 89.94 Neigh | 0.028174 | 0.028174 | 0.028174 | 0.0 | 2.68 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 1.82 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.07 Other | | 0.05754 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 726808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726808 -330.35267 -330.35267 416.42767 282.35584 -105.54597 1072.4732 -330.35267 0 726900 -330.3608 -330.3608 -28.038928 -33.329924 -18.858964 -31.927894 -330.3608 0 727000 -330.36086 -330.36086 0.67716435 0.6392022 0.5179053 0.87438554 -330.36086 0 727100 -330.36086 -330.36086 -0.77668924 0.073262457 -1.652065 -0.75126516 -330.36086 0 727200 -330.36086 -330.36086 0.089709142 0.31236229 -1.2911344 1.2478995 -330.36086 0 727300 -330.36086 -330.36086 -0.082796226 -0.14850318 -0.0049736629 -0.094911835 -330.36086 0 727400 -330.36086 -330.36086 0.33930079 0.26616581 0.25651985 0.49521672 -330.36086 0 727500 -330.36086 -330.36086 -0.030542205 0.028041873 -0.065971601 -0.053696885 -330.36086 0 727600 -330.36086 -330.36086 0.017861975 0.025415763 0.046057139 -0.017886977 -330.36086 0 727700 -330.36086 -330.36086 -0.00084402704 -0.0016989404 -0.00099191998 0.00015877929 -330.36086 0 727791 -330.36086 -330.36086 1.3501957e-05 9.3260427e-05 4.5249921e-05 -9.8004475e-05 -330.36086 0 Loop time of 0.881925 on 1 procs for 983 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 = -330.352669724 -330.360864755 -330.360864755 Force two-norm initial, final = 1.42929 3.30508e-07 Force max component initial, final = 1.32799 1.21321e-07 Final line search alpha, max atom move = 1 1.21321e-07 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72989 | 0.72989 | 0.72989 | 0.0 | 82.76 Neigh | 0.054817 | 0.054817 | 0.054817 | 0.0 | 6.22 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 2.77 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.11 Other | | 0.07166 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 727791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727791 -330.2693 -330.2693 488.56058 221.39032 -58.345264 1302.6367 -330.2693 0 727800 -330.27815 -330.27815 -356.78842 157.10033 -831.5857 -395.87989 -330.27815 0 727900 -330.28073 -330.28073 6.7698213 -11.56671 13.224269 18.651905 -330.28073 0 728000 -330.28075 -330.28075 -2.1201831 -3.5105073 -0.26491188 -2.5851301 -330.28075 0 728100 -330.28075 -330.28075 -3.3670264 -3.5549505 -3.1757971 -3.3703315 -330.28075 0 728200 -330.28075 -330.28075 0.021746565 -0.0982494 0.094274199 0.069214898 -330.28075 0 728300 -330.28075 -330.28075 2.0423099e-05 0.0033327197 0.0022073009 -0.0054787513 -330.28075 0 728397 -330.28075 -330.28075 0.00018195758 0.00041005578 0.00027437352 -0.00013855655 -330.28075 0 Loop time of 0.936064 on 1 procs for 606 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 = -330.269296553 -330.280754379 -330.280754379 Force two-norm initial, final = 1.70035 6.43797e-07 Force max component initial, final = 1.61346 5.08147e-07 Final line search alpha, max atom move = 1 5.08147e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76955 | 0.76955 | 0.76955 | 0.0 | 82.21 Neigh | 0.051446 | 0.051446 | 0.051446 | 0.0 | 5.50 Comm | 0.028491 | 0.028491 | 0.028491 | 0.0 | 3.04 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.08586 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 728397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728397 -330.17708 -330.17708 513.24805 149.86879 -16.207109 1406.0825 -330.17708 0 728400 -330.17892 -330.17892 756.17125 600.89665 605.23031 1062.3868 -330.17892 0 728500 -330.1899 -330.1899 10.941242 41.774304 -0.20771724 -8.7428619 -330.1899 0 728600 -330.18996 -330.18996 0.34003698 0.47254998 0.17148802 0.37607294 -330.18996 0 728700 -330.18996 -330.18996 0.039902175 -0.066451148 0.071123242 0.11503443 -330.18996 0 728800 -330.18996 -330.18996 0.01322712 -0.010127714 0.04304596 0.0067631143 -330.18996 0 728900 -330.18996 -330.18996 0.00045161217 0.0010203788 -0.000520162 0.00085461972 -330.18996 0 728961 -330.18996 -330.18996 -2.5111343e-06 -4.2849477e-06 1.7094357e-06 -4.9578908e-06 -330.18996 0 Loop time of 0.937492 on 1 procs for 564 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 = -330.177077307 -330.189956948 -330.189956948 Force two-norm initial, final = 1.81939 1.02061e-07 Force max component initial, final = 1.74218 2.80748e-08 Final line search alpha, max atom move = 1 2.80748e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72782 | 0.72782 | 0.72782 | 0.0 | 77.63 Neigh | 0.062006 | 0.062006 | 0.062006 | 0.0 | 6.61 Comm | 0.033942 | 0.033942 | 0.033942 | 0.0 | 3.62 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.06 Other | | 0.1131 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 728961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728961 -330.08304 -330.08304 510.23328 86.678333 14.76817 1429.2533 -330.08304 0 729000 -330.09551 -330.09551 1.058989 2.1440588 2.3681205 -1.3352122 -330.09551 0 729100 -330.0959 -330.0959 17.932679 13.06413 9.7813289 30.952578 -330.0959 0 729200 -330.09591 -330.09591 -3.2271751 -4.8662978 -5.9405302 1.1253028 -330.09591 0 729300 -330.09591 -330.09591 -0.40922965 0.097738597 -0.87563036 -0.44979718 -330.09591 0 729400 -330.09591 -330.09591 -0.082322155 -0.040393122 -0.35012057 0.14354722 -330.09591 0 729500 -330.09591 -330.09591 -0.01403117 -0.086368623 0.14494701 -0.10067189 -330.09591 0 729600 -330.09591 -330.09591 0.11561026 0.1122074 0.10533119 0.1292922 -330.09591 0 729700 -330.09591 -330.09591 0.017859455 0.0084682178 0.017081514 0.028028633 -330.09591 0 729800 -330.09591 -330.09591 -7.9909116e-06 -2.5085778e-05 4.1823201e-05 -4.0710158e-05 -330.09591 0 729859 -330.09591 -330.09591 -9.7860455e-08 5.8575322e-08 2.9723409e-07 -6.4939077e-07 -330.09591 0 Loop time of 1.18483 on 1 procs for 898 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 = -330.083039896 -330.09591076 -330.09591076 Force two-norm initial, final = 1.84198 2.50752e-09 Force max component initial, final = 1.77153 8.04707e-10 Final line search alpha, max atom move = 1 8.04707e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9582 | 0.9582 | 0.9582 | 0.0 | 80.87 Neigh | 0.098235 | 0.098235 | 0.098235 | 0.0 | 8.29 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 2.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.013159 | 0.013159 | 0.013159 | 0.0 | 1.11 Other | | 0.09106 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 118 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 : 729859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729859 -329.99255 -329.99255 488.94063 38.789184 34.67007 1393.3626 -329.99255 0 729900 -330.00398 -330.00398 -0.691604 0.53506731 37.54275 -40.152629 -330.00398 0 730000 -330.00439 -330.00439 -9.5357748 -10.634948 -5.8486879 -12.123689 -330.00439 0 730100 -330.00439 -330.00439 0.40300453 -0.49684514 0.20347499 1.5023837 -330.00439 0 730200 -330.00439 -330.00439 0.44949595 0.87733002 0.55816389 -0.087006051 -330.00439 0 730300 -330.00439 -330.00439 -0.040651228 -0.060315484 -0.048678738 -0.012959461 -330.00439 0 730400 -330.00439 -330.00439 -0.0022173073 0.0041066495 -0.0078101499 -0.0029484214 -330.00439 0 730500 -330.00439 -330.00439 -7.0785816e-07 -9.6814122e-06 8.1039688e-06 -5.4613106e-07 -330.00439 0 730525 -330.00439 -330.00439 2.3997963e-08 7.4826916e-08 1.2225056e-07 -1.2508359e-07 -330.00439 0 Loop time of 0.741513 on 1 procs for 666 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 = -329.992545379 -330.004391604 -330.004391604 Force two-norm initial, final = 1.79241 6.86924e-10 Force max component initial, final = 1.72769 1.79005e-10 Final line search alpha, max atom move = 1 1.79005e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61277 | 0.61277 | 0.61277 | 0.0 | 82.64 Neigh | 0.041341 | 0.041341 | 0.041341 | 0.0 | 5.58 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 2.42 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.06856 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730525 -329.9093 -329.9093 455.00087 8.0363325 46.958186 1310.0081 -329.9093 0 730600 -329.91938 -329.91938 -21.456675 -55.150431 -34.470601 25.251006 -329.91938 0 730700 -329.91948 -329.91948 -1.6190252 0.76108067 -1.9844531 -3.6337031 -329.91948 0 730800 -329.91948 -329.91948 -0.61824858 0.38105524 -1.4844452 -0.75135572 -329.91948 0 730900 -329.91948 -329.91948 -0.15253956 -0.31306322 -0.25502453 0.11046907 -329.91948 0 731000 -329.91948 -329.91948 0.11146504 -0.019389287 -0.10695515 0.46073956 -329.91948 0 731058 -329.91948 -329.91948 -0.048165699 -0.069321572 -0.033726422 -0.041449105 -329.91948 0 Loop time of 0.555461 on 1 procs for 533 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 = -329.909302157 -329.919484701 -329.919484701 Force two-norm initial, final = 1.68392 0.000117313 Force max component initial, final = 1.62494 8.60357e-05 Final line search alpha, max atom move = 1 8.60357e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45534 | 0.45534 | 0.45534 | 0.0 | 81.98 Neigh | 0.038098 | 0.038098 | 0.038098 | 0.0 | 6.86 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 2.79 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.10 Other | | 0.04585 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 731058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731058 -329.90541 -329.90541 70.129845 25.907018 -30.050171 214.53269 -329.90541 0 731100 -329.90567 -329.90567 18.657298 16.195415 19.835948 19.940531 -329.90567 0 731200 -329.90568 -329.90568 -0.6386397 -0.97625761 -0.63729966 -0.30236183 -329.90568 0 731300 -329.90568 -329.90568 -0.037077685 -0.0038561872 -0.065125581 -0.042251288 -329.90568 0 731400 -329.90568 -329.90568 -0.048439348 -0.067485274 -0.019938747 -0.057894023 -329.90568 0 731500 -329.90568 -329.90568 -0.0024946955 -0.0015298684 -0.0035440211 -0.0024101971 -329.90568 0 731600 -329.90568 -329.90568 3.8720185e-05 2.1157099e-05 5.2957986e-05 4.204547e-05 -329.90568 0 731700 -329.90568 -329.90568 -2.5969919e-07 -2.3094651e-07 -2.7791373e-07 -2.7023735e-07 -329.90568 0 731790 -329.90568 -329.90568 1.3746999e-09 -1.6341454e-08 1.0947166e-08 9.5183874e-09 -329.90568 0 Loop time of 0.749627 on 1 procs for 732 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 = -329.905414882 -329.905683495 -329.905683495 Force two-norm initial, final = 0.278823 2.85826e-11 Force max component initial, final = 0.266205 2.02785e-11 Final line search alpha, max atom move = 1 2.02785e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64037 | 0.64037 | 0.64037 | 0.0 | 85.43 Neigh | 0.015341 | 0.015341 | 0.015341 | 0.0 | 2.05 Comm | 0.018291 | 0.018291 | 0.018291 | 0.0 | 2.44 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.10 Other | | 0.07476 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 731790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731790 -329.82141 -329.82141 407.79307 -14.566906 44.524655 1193.4215 -329.82141 0 731800 -329.82847 -329.82847 -53.728479 -457.92979 70.814495 225.92986 -329.82847 0 731900 -329.8296 -329.8296 1.3198762 -12.539128 -7.5773592 24.076115 -329.8296 0 732000 -329.82962 -329.82962 -0.50343657 -0.23787416 -1.9106611 0.63822555 -329.82962 0 732100 -329.82962 -329.82962 0.019677214 0.06007088 -0.093943068 0.092903829 -329.82962 0 732200 -329.82962 -329.82962 -0.012641389 -0.05294927 -0.063808218 0.078833321 -329.82962 0 732300 -329.82962 -329.82962 -0.0011638922 -0.0063997705 0.014476098 -0.011568004 -329.82962 0 732400 -329.82962 -329.82962 -5.2721654e-05 1.5163356e-05 -9.1711076e-05 -8.1617241e-05 -329.82962 0 732500 -329.82962 -329.82962 -1.0267045e-05 1.4766301e-06 -7.9890782e-06 -2.4288687e-05 -329.82962 0 732600 -329.82962 -329.82962 -3.0766075e-08 -1.5627022e-07 -9.7886114e-08 1.6185811e-07 -329.82962 0 732604 -329.82962 -329.82962 4.6560355e-08 5.7641053e-08 3.5477496e-08 4.6562517e-08 -329.82962 0 Loop time of 1.26487 on 1 procs for 814 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 = -329.821410196 -329.829621166 -329.829621166 Force two-norm initial, final = 1.53333 1.09749e-10 Force max component initial, final = 1.48096 7.15648e-11 Final line search alpha, max atom move = 1 7.15648e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 81.37 Neigh | 0.068217 | 0.068217 | 0.068217 | 0.0 | 5.39 Comm | 0.05563 | 0.05563 | 0.05563 | 0.0 | 4.40 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.07 Other | | 0.1108 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732604 -329.75732 -329.75732 344.09185 -43.394673 39.484134 1036.1861 -329.75732 0 732700 -329.76338 -329.76338 -2.9879963 -4.0273668 -8.6291307 3.6925088 -329.76338 0 732800 -329.76342 -329.76342 -2.4414555 -1.9146422 -4.3282753 -1.0814491 -329.76342 0 732900 -329.76342 -329.76342 1.452564 2.4876152 0.55498807 1.3150887 -329.76342 0 733000 -329.76342 -329.76342 0.090044245 0.10037967 0.10039704 0.069356022 -329.76342 0 733100 -329.76342 -329.76342 0.01464662 0.02426934 0.018309914 0.0013606062 -329.76342 0 733200 -329.76342 -329.76342 -2.3727667e-05 0.0024649662 0.0023882585 -0.0049244077 -329.76342 0 733300 -329.76342 -329.76342 0.0060750017 0.0027863691 0.0052354286 0.010203208 -329.76342 0 733400 -329.76342 -329.76342 3.3708285e-06 4.1843029e-06 4.4169149e-06 1.5112677e-06 -329.76342 0 733500 -329.76342 -329.76342 -8.4778163e-09 -8.9536623e-08 5.8399102e-08 5.7040726e-09 -329.76342 0 733550 -329.76342 -329.76342 4.6305082e-09 -2.1115156e-08 2.044589e-08 1.4560791e-08 -329.76342 0 Loop time of 1.02606 on 1 procs for 946 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 = -329.757318093 -329.763423642 -329.763423642 Force two-norm initial, final = 1.33194 4.36755e-11 Force max component initial, final = 1.28627 2.62228e-11 Final line search alpha, max atom move = 1 2.62228e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.855 | 0.855 | 0.855 | 0.0 | 83.33 Neigh | 0.033448 | 0.033448 | 0.033448 | 0.0 | 3.26 Comm | 0.0316 | 0.0316 | 0.0316 | 0.0 | 3.08 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.1049 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 733550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733550 -329.70287 -329.70287 279.60954 -59.8865 31.413123 867.30201 -329.70287 0 733600 -329.70702 -329.70702 11.011617 -3.8425585 16.988999 19.88841 -329.70702 0 733700 -329.70712 -329.70712 0.28618694 1.4613575 1.361593 -1.9643897 -329.70712 0 733800 -329.70712 -329.70712 0.19093252 -0.51747446 0.90439753 0.18587448 -329.70712 0 733900 -329.70712 -329.70712 0.43013446 -0.038988726 0.52876932 0.80062278 -329.70712 0 734000 -329.70712 -329.70712 0.070948377 -0.050174642 0.16076274 0.10225703 -329.70712 0 734100 -329.70712 -329.70712 0.0070506609 -0.0078378098 0.01390258 0.015087212 -329.70712 0 734200 -329.70712 -329.70712 0.00013520946 0.00021375387 8.4733659e-05 0.00010714086 -329.70712 0 734300 -329.70712 -329.70712 -2.8928635e-05 2.6265337e-05 -8.7411645e-05 -2.5639595e-05 -329.70712 0 734396 -329.70712 -329.70712 -3.3479351e-08 2.2258842e-08 -4.9472859e-08 -7.3224036e-08 -329.70712 0 Loop time of 0.98231 on 1 procs for 846 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 = -329.702873017 -329.70712318 -329.70712318 Force two-norm initial, final = 1.11616 1.20923e-10 Force max component initial, final = 1.07693 9.09141e-11 Final line search alpha, max atom move = 1 9.09141e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84544 | 0.84544 | 0.84544 | 0.0 | 86.07 Neigh | 0.028678 | 0.028678 | 0.028678 | 0.0 | 2.92 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 2.31 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.09 Other | | 0.08441 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734396 -329.65802 -329.65802 219.14961 -59.473382 21.934786 694.98742 -329.65802 0 734400 -329.6587 -329.6587 -209.48472 -396.22899 -515.57218 283.34701 -329.6587 0 734500 -329.66074 -329.66074 13.167125 5.3427893 24.485832 9.6727538 -329.66074 0 734600 -329.66075 -329.66075 1.0315767 -0.85280761 2.230672 1.7168657 -329.66075 0 734700 -329.66075 -329.66075 0.26373545 0.77958333 0.020326554 -0.0087035218 -329.66075 0 734800 -329.66075 -329.66075 0.22523244 0.14875169 0.3112565 0.21568912 -329.66075 0 734900 -329.66075 -329.66075 0.00092374748 0.00037053776 -0.00012778982 0.0025284945 -329.66075 0 735000 -329.66075 -329.66075 4.1954278e-05 6.0469704e-05 -7.0021735e-05 0.00013541486 -329.66075 0 735100 -329.66075 -329.66075 3.5180128e-06 -1.8891588e-05 5.6673595e-05 -2.7227968e-05 -329.66075 0 735155 -329.66075 -329.66075 1.6475755e-06 2.0121604e-06 1.6278742e-06 1.302692e-06 -329.66075 0 Loop time of 1.00793 on 1 procs for 759 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 = -329.658020588 -329.660752122 -329.660752122 Force two-norm initial, final = 0.895313 3.63264e-09 Force max component initial, final = 0.863172 2.49983e-09 Final line search alpha, max atom move = 1 2.49983e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81363 | 0.81363 | 0.81363 | 0.0 | 80.72 Neigh | 0.037441 | 0.037441 | 0.037441 | 0.0 | 3.71 Comm | 0.063264 | 0.063264 | 0.063264 | 0.0 | 6.28 Output | 0.015813 | 0.015813 | 0.015813 | 0.0 | 1.57 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.07703 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 735155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735155 -329.62302 -329.62302 165.91 -39.678679 12.548391 524.86028 -329.62302 0 735200 -329.62454 -329.62454 -14.491586 -33.797825 -17.69788 8.0209474 -329.62454 0 735300 -329.62459 -329.62459 0.43338174 0.38949508 1.1037188 -0.19306864 -329.62459 0 735400 -329.62459 -329.62459 0.59020743 1.1068436 -0.45161759 1.1153963 -329.62459 0 735500 -329.62459 -329.62459 0.21312441 0.24242668 0.31073555 0.086211011 -329.62459 0 735584 -329.62459 -329.62459 0.037660514 -0.011751261 0.10789463 0.016838167 -329.62459 0 Loop time of 0.370432 on 1 procs for 429 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 = -329.623020257 -329.62459206 -329.62459206 Force two-norm initial, final = 0.675604 0.000139223 Force max component initial, final = 0.651998 0.000134048 Final line search alpha, max atom move = 1 0.000134048 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29977 | 0.29977 | 0.29977 | 0.0 | 80.93 Neigh | 0.023901 | 0.023901 | 0.023901 | 0.0 | 6.45 Comm | 0.011818 | 0.011818 | 0.011818 | 0.0 | 3.19 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.13 Other | | 0.03439 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 735584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735584 -329.59853 -329.59853 118.44382 -7.9707954 5.0334946 358.26875 -329.59853 0 735600 -329.59921 -329.59921 -29.600794 -83.928787 -43.45168 38.578085 -329.59921 0 735700 -329.59927 -329.59927 -3.8523808 -7.5952873 -2.3289431 -1.6329121 -329.59927 0 735800 -329.59927 -329.59927 0.27259559 -0.063091053 0.38525302 0.4956248 -329.59927 0 735900 -329.59927 -329.59927 0.23944147 0.25537285 0.29950694 0.16344461 -329.59927 0 736000 -329.59927 -329.59927 -0.0090282086 -0.011432418 -0.01904372 0.003391512 -329.59927 0 736100 -329.59927 -329.59927 8.1792713e-05 0.00016110823 -3.8463376e-05 0.00012273329 -329.59927 0 736200 -329.59927 -329.59927 -6.5918388e-09 -1.6812798e-07 -7.7872548e-07 9.2707794e-07 -329.59927 0 736220 -329.59927 -329.59927 9.6007605e-07 1.2419035e-06 9.4815973e-07 6.9016497e-07 -329.59927 0 Loop time of 0.783743 on 1 procs for 636 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 = -329.598526143 -329.599273957 -329.599273957 Force two-norm initial, final = 0.460162 2.15046e-09 Force max component initial, final = 0.445118 1.54315e-09 Final line search alpha, max atom move = 1 1.54315e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66148 | 0.66148 | 0.66148 | 0.0 | 84.40 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 2.35 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 2.05 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.08 Other | | 0.08699 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 736220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736220 -329.58539 -329.58539 67.737968 12.091202 0.54161695 190.58109 -329.58539 0 736300 -329.58561 -329.58561 14.298421 10.671508 16.673458 15.550298 -329.58561 0 736400 -329.58561 -329.58561 -0.15994975 -0.19436883 -0.13636529 -0.14911514 -329.58561 0 736500 -329.58561 -329.58561 0.010285486 -0.0042713055 0.011753191 0.023374573 -329.58561 0 736600 -329.58561 -329.58561 0.0019138691 -0.026029271 0.054105712 -0.022334834 -329.58561 0 736662 -329.58561 -329.58561 0.0044013521 0.0022865614 0.0070082261 0.0039092689 -329.58561 0 Loop time of 0.677074 on 1 procs for 442 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 = -329.585385419 -329.585610788 -329.585610788 Force two-norm initial, final = 0.245589 1.04011e-05 Force max component initial, final = 0.236806 8.7087e-06 Final line search alpha, max atom move = 1 8.7087e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59325 | 0.59325 | 0.59325 | 0.0 | 87.62 Neigh | 0.011525 | 0.011525 | 0.011525 | 0.0 | 1.70 Comm | 0.011506 | 0.011506 | 0.011506 | 0.0 | 1.70 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.07 Other | | 0.06025 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 736662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736662 -329.58414 -329.58414 6.9025843 3.1012169 -1.0838475 18.690383 -329.58414 0 736700 -329.58415 -329.58415 0.50614984 2.3561707 -1.6770125 0.83929133 -329.58415 0 736800 -329.58415 -329.58415 0.30934762 -0.28003851 0.66433028 0.54375109 -329.58415 0 736900 -329.58415 -329.58415 0.45524226 0.11272594 0.80578645 0.44721439 -329.58415 0 737000 -329.58415 -329.58415 0.082363965 0.05539149 0.19208155 -0.00038114091 -329.58415 0 737100 -329.58415 -329.58415 -0.015734004 0.011996458 -0.06648906 0.0072905914 -329.58415 0 737200 -329.58415 -329.58415 -0.0012672692 0.0015945176 -0.005569181 0.00017285587 -329.58415 0 737203 -329.58415 -329.58415 0.0042256323 0.011149468 0.020957412 -0.019429983 -329.58415 0 Loop time of 0.91417 on 1 procs for 541 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 = -329.584137333 -329.584153067 -329.584153067 Force two-norm initial, final = 0.0289019 3.95225e-05 Force max component initial, final = 0.0232252 2.60425e-05 Final line search alpha, max atom move = 1 2.60425e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81051 | 0.81051 | 0.81051 | 0.0 | 88.66 Neigh | 0.0084295 | 0.0084295 | 0.0084295 | 0.0 | 0.92 Comm | 0.014425 | 0.014425 | 0.014425 | 0.0 | 1.58 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.08007 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737203 -329.59482 -329.59482 -54.282376 -11.326521 -2.3109279 -149.20968 -329.59482 0 737300 -329.59497 -329.59497 1.2176763 1.0641522 0.82746939 1.7614074 -329.59497 0 737400 -329.59497 -329.59497 0.031318949 0.0042159569 0.031927928 0.057812964 -329.59497 0 737497 -329.59497 -329.59497 0.022544516 0.02837395 0.018862348 0.020397251 -329.59497 0 Loop time of 0.222651 on 1 procs for 294 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 = -329.594823326 -329.594969405 -329.594969405 Force two-norm initial, final = 0.19255 4.93996e-05 Force max component initial, final = 0.185413 3.52569e-05 Final line search alpha, max atom move = 1 3.52569e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18544 | 0.18544 | 0.18544 | 0.0 | 83.29 Neigh | 0.0094969 | 0.0094969 | 0.0094969 | 0.0 | 4.27 Comm | 0.0068564 | 0.0068564 | 0.0068564 | 0.0 | 3.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.13 Other | | 0.02054 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 737497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737497 -329.61706 -329.61706 -103.05344 0.35127563 -5.6947028 -303.81688 -329.61706 0 737500 -329.61714 -329.61714 103.19173 28.031932 36.697855 244.8454 -329.61714 0 737600 -329.61764 -329.61764 7.550082 13.932045 -4.1951787 12.913379 -329.61764 0 737700 -329.61764 -329.61764 0.029704987 0.023192635 0.10426047 -0.038338142 -329.61764 0 737800 -329.61764 -329.61764 0.093477255 0.099385511 0.056500108 0.12454615 -329.61764 0 737900 -329.61764 -329.61764 -0.00057402776 0.026681216 -0.040825915 0.012422615 -329.61764 0 738000 -329.61764 -329.61764 -1.5514416e-05 -1.2345502e-05 -1.659784e-05 -1.7599905e-05 -329.61764 0 738100 -329.61764 -329.61764 -8.4478284e-07 -3.747015e-06 -2.3211942e-06 3.5338607e-06 -329.61764 0 738126 -329.61764 -329.61764 1.1035253e-07 1.5508967e-07 5.8332596e-08 1.1763531e-07 -329.61764 0 Loop time of 0.493443 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 = -329.617060306 -329.617639217 -329.617639217 Force two-norm initial, final = 0.39027 2.55276e-10 Force max component initial, final = 0.377514 1.92688e-10 Final line search alpha, max atom move = 1 1.92688e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41207 | 0.41207 | 0.41207 | 0.0 | 83.51 Neigh | 0.020221 | 0.020221 | 0.020221 | 0.0 | 4.10 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 3.08 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.04518 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 738126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738126 -329.65014 -329.65014 -143.77818 29.655483 -12.194063 -448.79595 -329.65014 0 738200 -329.6514 -329.6514 -1.7958491 -3.1635293 0.9465811 -3.170599 -329.6514 0 738300 -329.65141 -329.65141 0.25174253 0.97900269 -1.7642643 1.5404892 -329.65141 0 738400 -329.65141 -329.65141 0.15066298 0.80502251 -0.41605874 0.063025164 -329.65141 0 738500 -329.65141 -329.65141 -0.40287736 -0.34973034 -0.54154484 -0.31735691 -329.65141 0 738600 -329.65141 -329.65141 0.013882624 0.024230093 0.012228483 0.0051892949 -329.65141 0 738700 -329.65141 -329.65141 0.00014564287 -0.00060057199 0.00071159645 0.00032590415 -329.65141 0 738800 -329.65141 -329.65141 1.1687758e-06 7.4154933e-06 -2.6914781e-06 -1.2176879e-06 -329.65141 0 738882 -329.65141 -329.65141 3.4386297e-07 4.9682225e-07 2.5483074e-07 2.7993592e-07 -329.65141 0 Loop time of 0.753506 on 1 procs for 756 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.650136313 -329.651414624 -329.651414624 Force two-norm initial, final = 0.577583 7.78817e-10 Force max component initial, final = 0.557606 6.17158e-10 Final line search alpha, max atom move = 1 6.17158e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63824 | 0.63824 | 0.63824 | 0.0 | 84.70 Neigh | 0.030576 | 0.030576 | 0.030576 | 0.0 | 4.06 Comm | 0.017633 | 0.017633 | 0.017633 | 0.0 | 2.34 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.06627 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738882 -329.69344 -329.69344 -187.60429 50.688245 -20.607018 -592.89409 -329.69344 0 738900 -329.69553 -329.69553 111.68613 187.07726 117.50436 30.476789 -329.69553 0 739000 -329.69571 -329.69571 25.254695 26.760355 19.994785 29.008943 -329.69571 0 739100 -329.69571 -329.69571 1.0241343 1.4643439 1.1172392 0.49081982 -329.69571 0 739200 -329.69571 -329.69571 -0.52082024 -0.85699633 -1.0171562 0.31169185 -329.69571 0 739300 -329.69571 -329.69571 -0.10035849 -0.076459196 0.026291955 -0.25090824 -329.69571 0 739373 -329.69571 -329.69571 0.0027194904 -0.017388947 0.0051902099 0.020357208 -329.69571 0 Loop time of 0.594863 on 1 procs for 491 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 = -329.693441649 -329.695713757 -329.695713757 Force two-norm initial, final = 0.763969 4.49077e-05 Force max component initial, final = 0.73654 2.52911e-05 Final line search alpha, max atom move = 1 2.52911e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51916 | 0.51916 | 0.51916 | 0.0 | 87.27 Neigh | 0.026899 | 0.026899 | 0.026899 | 0.0 | 4.52 Comm | 0.012659 | 0.012659 | 0.012659 | 0.0 | 2.13 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.08 Other | | 0.03557 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 739373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739373 -329.74684 -329.74684 -238.85465 52.037287 -29.150289 -739.45093 -329.74684 0 739400 -329.75023 -329.75023 -5.111921 -3.8316371 -1.6956202 -9.8085057 -329.75023 0 739500 -329.75043 -329.75043 -8.3435759 26.472681 -20.969163 -30.534245 -329.75043 0 739600 -329.75045 -329.75045 -0.64863231 -0.59805886 -0.98934977 -0.35848831 -329.75045 0 739700 -329.75045 -329.75045 0.038189047 0.18773321 -0.19719654 0.12403046 -329.75045 0 739738 -329.75045 -329.75045 0.025075785 0.04239067 0.040423061 -0.0075863744 -329.75045 0 Loop time of 0.662624 on 1 procs for 365 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.746841873 -329.750445797 -329.750445797 Force two-norm initial, final = 0.951485 9.74806e-05 Force max component initial, final = 0.918439 5.2633e-05 Final line search alpha, max atom move = 1 5.2633e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48307 | 0.48307 | 0.48307 | 0.0 | 72.90 Neigh | 0.11017 | 0.11017 | 0.11017 | 0.0 | 16.63 Comm | 0.02729 | 0.02729 | 0.02729 | 0.0 | 4.12 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.05 Other | | 0.04171 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 128 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 : 739738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739738 -329.81071 -329.81071 -294.72754 36.545724 -36.219279 -884.50907 -329.81071 0 739800 -329.81587 -329.81587 -19.003884 -66.002184 5.9956688 2.9948627 -329.81587 0 739900 -329.81597 -329.81597 -0.53082625 -3.9911551 3.0202008 -0.62152448 -329.81597 0 740000 -329.81598 -329.81598 -0.43337777 1.5980137 -0.38061789 -2.5175291 -329.81598 0 740100 -329.81598 -329.81598 0.008258163 -0.026775722 -0.0029106568 0.054460868 -329.81598 0 740200 -329.81598 -329.81598 -0.00076793989 -0.001717572 -0.00097357389 0.00038732619 -329.81598 0 740300 -329.81598 -329.81598 -7.6444982e-07 -1.701563e-05 8.224036e-06 6.4982443e-06 -329.81598 0 740400 -329.81598 -329.81598 1.1663865e-07 5.0171052e-07 -6.5825566e-07 5.0646109e-07 -329.81598 0 740481 -329.81598 -329.81598 1.9553855e-09 4.8163129e-08 -1.4051248e-08 -2.8245725e-08 -329.81598 0 Loop time of 0.978152 on 1 procs for 743 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 = -329.810711795 -329.815978818 -329.815978818 Force two-norm initial, final = 1.13604 7.30817e-11 Force max component initial, final = 1.09836 5.9782e-11 Final line search alpha, max atom move = 1 5.9782e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79351 | 0.79351 | 0.79351 | 0.0 | 81.12 Neigh | 0.044905 | 0.044905 | 0.044905 | 0.0 | 4.59 Comm | 0.019101 | 0.019101 | 0.019101 | 0.0 | 1.95 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.07 Other | | 0.1198 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 105 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 : 740481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740481 -329.88563 -329.88563 -348.63187 10.673921 -40.676355 -1015.8932 -329.88563 0 740500 -329.89217 -329.89217 -165.66887 -90.804488 -16.594866 -389.60725 -329.89217 0 740600 -329.89275 -329.89275 -5.8684839 -0.5626272 -8.5938437 -8.4489809 -329.89275 0 740700 -329.89277 -329.89277 -1.7088672 -0.95879914 -3.7402324 -0.42757018 -329.89277 0 740800 -329.89277 -329.89277 -0.17315791 -0.15346123 -0.21432961 -0.15168287 -329.89277 0 740900 -329.89277 -329.89277 0.38506756 0.36411198 0.95349444 -0.16240374 -329.89277 0 741000 -329.89277 -329.89277 0.32894483 0.23811815 0.5282443 0.22047203 -329.89277 0 741100 -329.89277 -329.89277 0.2824998 0.14370085 0.46914431 0.23465423 -329.89277 0 741200 -329.89277 -329.89277 0.14301981 0.15244589 0.15746009 0.11915347 -329.89277 0 741300 -329.89277 -329.89277 2.5085052e-05 0.0020274459 -0.0020783069 0.00012611618 -329.89277 0 741400 -329.89277 -329.89277 -3.8978092e-05 -6.3684517e-05 -1.4660338e-05 -3.8589421e-05 -329.89277 0 741500 -329.89277 -329.89277 1.1554413e-08 -1.8048154e-08 -1.0082982e-07 1.5354121e-07 -329.89277 0 741600 -329.89277 -329.89277 -2.5408353e-08 -2.8128888e-08 -3.0570884e-08 -1.7525287e-08 -329.89277 0 741613 -329.89277 -329.89277 -9.1456943e-09 -1.0190056e-08 -8.6716776e-09 -8.5753493e-09 -329.89277 0 Loop time of 1.82922 on 1 procs for 1132 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 = -329.885626967 -329.8927677 -329.8927677 Force two-norm initial, final = 1.30381 2.16334e-11 Force max component initial, final = 1.26114 1.26439e-11 Final line search alpha, max atom move = 1 1.26439e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4709 | 1.4709 | 1.4709 | 0.0 | 80.41 Neigh | 0.065168 | 0.065168 | 0.065168 | 0.0 | 3.56 Comm | 0.069612 | 0.069612 | 0.069612 | 0.0 | 3.81 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.07 Other | | 0.2221 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741613 -329.9716 -329.9716 -390.25259 -15.777191 -39.941106 -1115.0395 -329.9716 0 741700 -329.9805 -329.9805 -7.2727267 -22.775619 4.4920571 -3.5346181 -329.9805 0 741800 -329.98054 -329.98054 4.3012228 3.3816482 5.8448986 3.6771214 -329.98054 0 741900 -329.98054 -329.98054 0.084583378 0.10280142 0.34734686 -0.19639815 -329.98054 0 742000 -329.98054 -329.98054 -0.054589974 0.061676459 -0.11770832 -0.10773806 -329.98054 0 742100 -329.98054 -329.98054 -0.0034517417 0.0049922885 0.063632296 -0.07897981 -329.98054 0 742200 -329.98054 -329.98054 -7.6643656e-05 -0.0027150136 0.0015070719 0.0009780107 -329.98054 0 742300 -329.98054 -329.98054 -5.7356003e-05 -0.0010885181 0.00050418525 0.0004122648 -329.98054 0 742400 -329.98054 -329.98054 -5.1806367e-09 -1.1869578e-07 5.6619134e-09 9.7491957e-08 -329.98054 0 742500 -329.98054 -329.98054 -2.9698292e-09 -4.6710051e-09 -3.4351777e-09 -8.0330488e-10 -329.98054 0 742527 -329.98054 -329.98054 2.3124586e-09 4.0283825e-09 -4.6158819e-09 7.5248753e-09 -329.98054 0 Loop time of 0.959032 on 1 procs for 914 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 = -329.97160261 -329.980537907 -329.980537907 Force two-norm initial, final = 1.43202 1.23752e-11 Force max component initial, final = 1.38376 9.33986e-12 Final line search alpha, max atom move = 1 9.33986e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80225 | 0.80225 | 0.80225 | 0.0 | 83.65 Neigh | 0.034479 | 0.034479 | 0.034479 | 0.0 | 3.60 Comm | 0.022657 | 0.022657 | 0.022657 | 0.0 | 2.36 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.09 Other | | 0.09856 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 742527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742527 -330.06696 -330.06696 -412.0975 -37.095674 -30.820632 -1168.3762 -330.06696 0 742600 -330.07718 -330.07718 3.1631191 11.681454 -3.9583137 1.7662169 -330.07718 0 742700 -330.07729 -330.07729 2.0621266 1.1627472 3.400617 1.6230157 -330.07729 0 742800 -330.07729 -330.07729 0.014811548 0.24200618 0.60009658 -0.79766811 -330.07729 0 742900 -330.07729 -330.07729 -0.95985529 -1.3107829 -0.48931993 -1.079463 -330.07729 0 743000 -330.07729 -330.07729 0.13125744 0.15982598 0.094556068 0.13939027 -330.07729 0 743100 -330.07729 -330.07729 0.00095386897 -0.00012540508 0.00029327453 0.0026937375 -330.07729 0 743176 -330.07729 -330.07729 -7.0764448e-05 -0.00012201726 -3.2744896e-05 -5.7531187e-05 -330.07729 0 Loop time of 0.672751 on 1 procs for 649 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 = -330.066964497 -330.077288998 -330.077288998 Force two-norm initial, final = 1.50287 1.86099e-07 Force max component initial, final = 1.44942 1.51282e-07 Final line search alpha, max atom move = 1 1.51282e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50435 | 0.50435 | 0.50435 | 0.0 | 74.97 Neigh | 0.066027 | 0.066027 | 0.066027 | 0.0 | 9.81 Comm | 0.044835 | 0.044835 | 0.044835 | 0.0 | 6.66 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.08 Other | | 0.05687 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 114 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 : 743176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743176 -330.16784 -330.16784 -415.72579 -60.209406 -12.59991 -1174.368 -330.16784 0 743200 -330.17819 -330.17819 -159.25107 -149.38792 -135.48457 -192.88071 -330.17819 0 743300 -330.1789 -330.1789 -32.080781 -3.5859787 -32.579109 -60.077256 -330.1789 0 743400 -330.17894 -330.17894 -0.13741532 -0.93279987 0.0013619111 0.519192 -330.17894 0 743500 -330.17894 -330.17894 0.053791319 0.48815898 0.32997361 -0.65675863 -330.17894 0 743600 -330.17894 -330.17894 -0.12082741 -0.10691146 -0.090653688 -0.1649171 -330.17894 0 743624 -330.17894 -330.17894 0.014940639 0.019331293 0.019303837 0.0061867849 -330.17894 0 Loop time of 0.640455 on 1 procs for 448 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167838866 -330.178938244 -330.178938244 Force two-norm initial, final = 1.51391 3.9898e-05 Force max component initial, final = 1.45632 2.39587e-05 Final line search alpha, max atom move = 1 2.39587e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48824 | 0.48824 | 0.48824 | 0.0 | 76.23 Neigh | 0.066773 | 0.066773 | 0.066773 | 0.0 | 10.43 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 2.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.016544 | 0.016544 | 0.016544 | 0.0 | 2.58 Other | | 0.05511 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 158 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 : 743624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743624 -330.26847 -330.26847 -401.0889 -90.305081 15.837135 -1128.7988 -330.26847 0 743700 -330.27927 -330.27927 4.3197917 3.2701354 0.48188663 9.2073532 -330.27927 0 743800 -330.27948 -330.27948 -0.81510167 0.08006903 2.833588 -5.358962 -330.27948 0 743900 -330.27949 -330.27949 -0.39467343 -1.3659635 0.52973776 -0.34779454 -330.27949 0 744000 -330.27949 -330.27949 0.17940492 0.78465343 -0.50500874 0.25857008 -330.27949 0 744100 -330.27949 -330.27949 -0.027803879 -0.0012964762 -0.022441836 -0.059673324 -330.27949 0 744200 -330.27949 -330.27949 -0.00021084791 0.0045510713 -0.003974964 -0.001208651 -330.27949 0 744227 -330.27949 -330.27949 0.0022760628 0.012534199 -0.001801818 -0.003904193 -330.27949 0 Loop time of 0.994809 on 1 procs for 603 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 = -330.268468906 -330.27948749 -330.27948749 Force two-norm initial, final = 1.46013 1.66377e-05 Force max component initial, final = 1.39931 1.55295e-05 Final line search alpha, max atom move = 1 1.55295e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78692 | 0.78692 | 0.78692 | 0.0 | 79.10 Neigh | 0.07287 | 0.07287 | 0.07287 | 0.0 | 7.33 Comm | 0.063979 | 0.063979 | 0.063979 | 0.0 | 6.43 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.07031 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744227 -330.36147 -330.36147 -363.07923 -126.28031 53.524735 -1016.4821 -330.36147 0 744300 -330.37116 -330.37116 3.4205608 3.0389788 2.8800993 4.3426043 -330.37116 0 744400 -330.37123 -330.37123 5.2186572 12.448853 -0.50395688 3.7110757 -330.37123 0 744500 -330.37123 -330.37123 -1.9589486 -1.1266317 -3.6319822 -1.1182318 -330.37123 0 744600 -330.37123 -330.37123 -0.085695247 -0.34053735 0.025724792 0.057726814 -330.37123 0 744700 -330.37123 -330.37123 -0.018193087 0.045380332 -0.034610468 -0.065349126 -330.37123 0 744800 -330.37123 -330.37123 -2.7877733e-05 1.4997967e-05 -8.9620787e-05 -9.01038e-06 -330.37123 0 744900 -330.37123 -330.37123 5.0396773e-05 3.9828493e-05 6.3857198e-05 4.7504628e-05 -330.37123 0 745000 -330.37123 -330.37123 9.7656814e-08 8.5399956e-08 9.7431462e-08 1.1013902e-07 -330.37123 0 745004 -330.37123 -330.37123 -5.1272771e-08 -1.2457358e-08 -1.4762052e-07 6.2595629e-09 -330.37123 0 Loop time of 1.00615 on 1 procs for 777 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361468094 -330.371228764 -330.371228764 Force two-norm initial, final = 1.32379 1.8408e-10 Force max component initial, final = 1.25966 1.82859e-10 Final line search alpha, max atom move = 1 1.82859e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79266 | 0.79266 | 0.79266 | 0.0 | 78.78 Neigh | 0.095422 | 0.095422 | 0.095422 | 0.0 | 9.48 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 1.92 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.08 Other | | 0.09777 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 745004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745004 -330.43848 -330.43848 -292.57257 -160.45576 95.47371 -812.73567 -330.43848 0 745100 -330.44549 -330.44549 -4.6659923 0.048221689 -1.7184301 -12.327769 -330.44549 0 745200 -330.44555 -330.44555 0.15617908 0.85183325 -2.0088828 1.6255868 -330.44555 0 745300 -330.44555 -330.44555 -0.84604677 -1.3529531 -0.45618152 -0.72900567 -330.44555 0 745400 -330.44555 -330.44555 0.10600043 -0.26518618 -0.026240936 0.60942839 -330.44555 0 745500 -330.44555 -330.44555 -0.0073832658 0.0066540535 -0.020475903 -0.0083279476 -330.44555 0 745600 -330.44555 -330.44555 -0.00096380793 -0.00099841764 -0.0010286544 -0.00086435178 -330.44555 0 745700 -330.44555 -330.44555 -6.0058183e-06 -6.5280467e-06 -6.1987305e-06 -5.2906776e-06 -330.44555 0 745800 -330.44555 -330.44555 -2.0301014e-08 -1.9738205e-08 -1.8120937e-08 -2.3043898e-08 -330.44555 0 745881 -330.44555 -330.44555 -3.2455742e-09 -2.9332651e-09 4.1184674e-10 -7.2153042e-09 -330.44555 0 Loop time of 0.999982 on 1 procs for 877 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 = -330.438476503 -330.445553014 -330.445553014 Force two-norm initial, final = 1.07655 1.46457e-11 Force max component initial, final = 1.00687 8.94122e-12 Final line search alpha, max atom move = 1 8.94122e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8085 | 0.8085 | 0.8085 | 0.0 | 80.85 Neigh | 0.069312 | 0.069312 | 0.069312 | 0.0 | 6.93 Comm | 0.035687 | 0.035687 | 0.035687 | 0.0 | 3.57 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.08545 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745881 -330.49197 -330.49197 -178.80492 -172.28447 137.37407 -501.50436 -330.49197 0 745900 -330.49478 -330.49478 21.916941 197.06605 0.77582857 -132.09106 -330.49478 0 746000 -330.49518 -330.49518 6.2502546 3.9411634 -10.069317 24.878917 -330.49518 0 746100 -330.4952 -330.4952 -1.0796817 -3.42943 1.2100258 -1.0196409 -330.4952 0 746200 -330.4952 -330.4952 -0.018228573 0.087750966 0.10504518 -0.24748186 -330.4952 0 746300 -330.4952 -330.4952 -0.0399043 -0.02098119 -0.059266636 -0.039465074 -330.4952 0 746381 -330.4952 -330.4952 -0.00027825014 0.0011190455 -0.0038536635 0.0018998675 -330.4952 0 Loop time of 0.61149 on 1 procs for 500 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 = -330.491965873 -330.495197089 -330.495197089 Force two-norm initial, final = 0.705637 9.12973e-06 Force max component initial, final = 0.621137 4.77086e-06 Final line search alpha, max atom move = 1 4.77086e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47504 | 0.47504 | 0.47504 | 0.0 | 77.69 Neigh | 0.075861 | 0.075861 | 0.075861 | 0.0 | 12.41 Comm | 0.015303 | 0.015303 | 0.015303 | 0.0 | 2.50 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.09 Other | | 0.04462 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 746381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746381 -330.51806 -330.51806 -57.384583 -168.77577 173.74948 -177.12746 -330.51806 0 746400 -330.51852 -330.51852 -12.922828 -29.549927 -19.428624 10.210066 -330.51852 0 746500 -330.51858 -330.51858 0.071234852 -0.20927827 -9.4065238 9.8295066 -330.51858 0 746600 -330.51859 -330.51859 1.7727166 0.55596936 2.9096512 1.8525294 -330.51859 0 746700 -330.51859 -330.51859 0.4679283 0.44271727 0.22519519 0.73587246 -330.51859 0 746800 -330.51859 -330.51859 -0.073183131 0.060232934 -0.11652656 -0.16325576 -330.51859 0 746900 -330.51859 -330.51859 -0.046868003 -0.042191151 -0.028397126 -0.070015731 -330.51859 0 747000 -330.51859 -330.51859 -0.15349792 -0.27309009 -0.00050352677 -0.18690014 -330.51859 0 747100 -330.51859 -330.51859 -0.013984508 -0.02166908 -0.0057406094 -0.014543834 -330.51859 0 747189 -330.51859 -330.51859 0.0023986414 0.0028003463 0.0025813667 0.0018142111 -330.51859 0 Loop time of 0.891568 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 = -330.518057513 -330.518588806 -330.518588806 Force two-norm initial, final = 0.37915 5.47426e-06 Force max component initial, final = 0.219343 3.4682e-06 Final line search alpha, max atom move = 1 3.4682e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73673 | 0.73673 | 0.73673 | 0.0 | 82.63 Neigh | 0.053128 | 0.053128 | 0.053128 | 0.0 | 5.96 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 2.55 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.07795 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 122 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 : 747189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747189 -330.51865 -330.51865 24.196033 -188.07228 207.71996 52.940423 -330.51865 0 747200 -330.51878 -330.51878 -11.3753 -7.9460753 -15.401701 -10.778124 -330.51878 0 747300 -330.51879 -330.51879 -0.28245974 -0.49368642 -0.55761555 0.20392274 -330.51879 0 747400 -330.51879 -330.51879 -0.35592657 -0.034661973 0.13167619 -1.1647939 -330.51879 0 747500 -330.51879 -330.51879 -0.96414864 -1.0654699 -1.1162607 -0.71071532 -330.51879 0 747600 -330.51879 -330.51879 0.091096725 -0.7145007 1.531558 -0.54376716 -330.51879 0 747700 -330.51879 -330.51879 0.020359158 0.055437059 -0.039280035 0.04492045 -330.51879 0 747800 -330.51879 -330.51879 0.033766881 0.037700772 0.027159792 0.03644008 -330.51879 0 747837 -330.51879 -330.51879 -0.0020382306 -0.0051991912 -0.0022026052 0.0012871046 -330.51879 0 Loop time of 0.736065 on 1 procs for 648 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 = -330.518654506 -330.518791978 -330.518791978 Force two-norm initial, final = 0.354523 2.17462e-05 Force max component initial, final = 0.257212 6.43988e-06 Final line search alpha, max atom move = 1 6.43988e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66553 | 0.66553 | 0.66553 | 0.0 | 90.42 Neigh | 0.003726 | 0.003726 | 0.003726 | 0.0 | 0.51 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 2.06 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.09 Other | | 0.05087 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 747837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747837 -330.4987 -330.4987 109.07352 -201.40691 244.62976 283.99771 -330.4987 0 747900 -330.49955 -330.49955 -14.665461 -10.975015 13.084684 -46.106054 -330.49955 0 748000 -330.49956 -330.49956 -1.318429 -0.21496331 -1.0891969 -2.6511268 -330.49956 0 748100 -330.49956 -330.49956 -0.0059530143 -0.083290705 -0.01173591 0.077167572 -330.49956 0 748192 -330.49956 -330.49956 0.063054899 0.062448775 0.060391946 0.066323977 -330.49956 0 Loop time of 0.400354 on 1 procs for 355 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 = -330.498697828 -330.499559112 -330.499559112 Force two-norm initial, final = 0.538189 0.000143641 Force max component initial, final = 0.35167 8.21205e-05 Final line search alpha, max atom move = 1 8.21205e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31816 | 0.31816 | 0.31816 | 0.0 | 79.47 Neigh | 0.021939 | 0.021939 | 0.021939 | 0.0 | 5.48 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 6.27 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.09 Other | | 0.03473 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 45 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 : 748192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748192 -330.46502 -330.46502 155.78273 -205.90439 251.82374 421.42885 -330.46502 0 748200 -330.46628 -330.46628 3.9476972 5.60573 11.378855 -5.1414932 -330.46628 0 748300 -330.46666 -330.46666 7.1295818 1.8785986 11.623546 7.8866013 -330.46666 0 748400 -330.46666 -330.46666 -0.73852952 -0.42092496 -1.2852221 -0.50944147 -330.46666 0 748500 -330.46666 -330.46666 -0.72466857 -1.1161155 -0.29338994 -0.7645003 -330.46666 0 748600 -330.46666 -330.46666 -0.042718156 -0.075143415 -0.26136532 0.20835427 -330.46666 0 748700 -330.46666 -330.46666 -0.1632376 -0.15365583 -0.16977747 -0.16627949 -330.46666 0 748800 -330.46666 -330.46666 -0.10978545 -0.10810208 0.078827917 -0.30008219 -330.46666 0 748900 -330.46666 -330.46666 -0.16055133 -0.32346273 -0.016734383 -0.14145688 -330.46666 0 749000 -330.46666 -330.46666 -0.00099962613 -0.0010386374 -0.00050329094 -0.0014569501 -330.46666 0 749100 -330.46666 -330.46666 -1.5820627e-07 -1.2534003e-06 2.0510799e-06 -1.2722983e-06 -330.46666 0 749200 -330.46666 -330.46666 -3.6859504e-11 2.9823647e-09 -6.0915947e-09 2.9986515e-09 -330.46666 0 749291 -330.46666 -330.46666 6.8916833e-09 1.9464048e-09 1.1607281e-08 7.1213638e-09 -330.46666 0 Loop time of 0.972804 on 1 procs for 1099 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 = -330.465021538 -330.466664335 -330.466664335 Force two-norm initial, final = 0.678485 1.78249e-11 Force max component initial, final = 0.52189 1.43728e-11 Final line search alpha, max atom move = 1 1.43728e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8101 | 0.8101 | 0.8101 | 0.0 | 83.28 Neigh | 0.021584 | 0.021584 | 0.021584 | 0.0 | 2.22 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 2.63 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.03 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.10 Other | | 0.1142 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 749291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749291 -330.42465 -330.42465 167.17529 -196.35256 233.18825 464.69017 -330.42465 0 749300 -330.42617 -330.42617 -95.107917 -300.79142 60.194001 -44.726331 -330.42617 0 749400 -330.42653 -330.42653 1.1429862 -3.4710783 3.0981549 3.801882 -330.42653 0 749500 -330.42654 -330.42654 0.44129094 0.5396482 -0.17527834 0.95950297 -330.42654 0 749600 -330.42654 -330.42654 0.52954779 1.5116685 -0.077530051 0.15450486 -330.42654 0 749700 -330.42654 -330.42654 -0.017104649 -0.011659024 -0.025888929 -0.013765996 -330.42654 0 749800 -330.42654 -330.42654 1.4814547e-06 9.3228057e-05 -3.2887477e-05 -5.5896215e-05 -330.42654 0 749900 -330.42654 -330.42654 1.6863757e-06 6.4380847e-07 1.7055158e-06 2.7098028e-06 -330.42654 0 749994 -330.42654 -330.42654 -6.501568e-08 -7.4605129e-08 -9.3614211e-08 -2.6827699e-08 -330.42654 0 Loop time of 1.32195 on 1 procs for 703 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424650613 -330.426536616 -330.426536616 Force two-norm initial, final = 0.710461 2.0182e-10 Force max component initial, final = 0.575525 1.15936e-10 Final line search alpha, max atom move = 1 1.15936e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0955 | 1.0955 | 1.0955 | 0.0 | 82.87 Neigh | 0.045347 | 0.045347 | 0.045347 | 0.0 | 3.43 Comm | 0.036247 | 0.036247 | 0.036247 | 0.0 | 2.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.06 Other | | 0.144 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 749994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749994 -330.38316 -330.38316 160.35064 -165.89046 200.9094 446.03299 -330.38316 0 750000 -330.38436 -330.38436 6.4077762 -21.956125 -115.11284 156.29229 -330.38436 0 750100 -330.38485 -330.38485 -1.7644046 -1.167144 -3.3263539 -0.79971582 -330.38485 0 750200 -330.38485 -330.38485 -0.26414597 -0.13374795 0.23262415 -0.89131412 -330.38485 0 750300 -330.38485 -330.38485 -0.29106469 -0.54760449 0.18334468 -0.50893427 -330.38485 0 750400 -330.38485 -330.38485 -0.00036670663 0.0012968374 0.0030913258 -0.0054882831 -330.38485 0 750483 -330.38485 -330.38485 4.0878264e-06 3.9226591e-05 -8.0532793e-05 5.3569681e-05 -330.38485 0 Loop time of 0.939296 on 1 procs for 489 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 = -330.38316129 -330.384848103 -330.384848103 Force two-norm initial, final = 0.661664 1.80747e-07 Force max component initial, final = 0.552479 9.97511e-08 Final line search alpha, max atom move = 1 9.97511e-08 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79012 | 0.79012 | 0.79012 | 0.0 | 84.12 Neigh | 0.044184 | 0.044184 | 0.044184 | 0.0 | 4.70 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 2.90 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.06 Other | | 0.07707 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 750483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750483 -330.34505 -330.34505 146.41309 -109.71862 162.17661 386.78127 -330.34505 0 750500 -330.34621 -330.34621 -26.905112 -51.922858 24.556545 -53.349022 -330.34621 0 750600 -330.3463 -330.3463 -6.8514981 -27.572359 -1.3127954 8.3306596 -330.3463 0 750700 -330.34631 -330.34631 -0.06955401 -0.042572144 -0.029399983 -0.1366899 -330.34631 0 750800 -330.34631 -330.34631 -0.092811585 -0.14611297 -0.047421437 -0.08490035 -330.34631 0 750900 -330.34631 -330.34631 -0.12824111 -0.14962148 0.0066845659 -0.24178643 -330.34631 0 751000 -330.34631 -330.34631 0.00017765542 0.00044410651 7.4223663e-05 1.4636072e-05 -330.34631 0 751100 -330.34631 -330.34631 -1.8715358e-06 6.4397827e-06 -2.2345762e-05 1.0291372e-05 -330.34631 0 751200 -330.34631 -330.34631 -3.1856481e-07 -3.7097098e-08 -7.5817869e-08 -8.4277946e-07 -330.34631 0 751280 -330.34631 -330.34631 -1.097564e-08 -9.4956098e-09 -1.0438567e-08 -1.2992744e-08 -330.34631 0 Loop time of 1.43319 on 1 procs for 797 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 = -330.34505125 -330.346308112 -330.346308112 Force two-norm initial, final = 0.556705 2.81026e-11 Force max component initial, final = 0.479138 1.60938e-11 Final line search alpha, max atom move = 1 1.60938e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2006 | 1.2006 | 1.2006 | 0.0 | 83.77 Neigh | 0.064446 | 0.064446 | 0.064446 | 0.0 | 4.50 Comm | 0.049321 | 0.049321 | 0.049321 | 0.0 | 3.44 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.1177 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 751280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751280 -330.31399 -330.31399 127.21619 -38.251944 119.88025 300.02027 -330.31399 0 751300 -330.31471 -330.31471 -13.722007 -10.207716 -14.397687 -16.560618 -330.31471 0 751400 -330.31476 -330.31476 -0.78323502 -1.7149802 -0.31162959 -0.32309526 -330.31476 0 751500 -330.31476 -330.31476 0.025719496 0.010163809 0.0373225 0.02967218 -330.31476 0 751600 -330.31476 -330.31476 0.00046622177 0.00032103447 0.00081773501 0.00025989582 -330.31476 0 751700 -330.31476 -330.31476 7.4635106e-06 1.386209e-05 1.2027064e-05 -3.4986223e-06 -330.31476 0 751800 -330.31476 -330.31476 4.6091083e-08 3.0806042e-08 6.9062493e-08 3.8404713e-08 -330.31476 0 751803 -330.31476 -330.31476 -5.2549907e-09 3.10423e-11 -1.0493602e-08 -5.3024119e-09 -330.31476 0 Loop time of 0.484193 on 1 procs for 523 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 = -330.313994637 -330.314763052 -330.314763052 Force two-norm initial, final = 0.419244 1.71609e-11 Force max component initial, final = 0.371698 1.30015e-11 Final line search alpha, max atom move = 1 1.30015e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38362 | 0.38362 | 0.38362 | 0.0 | 79.23 Neigh | 0.035858 | 0.035858 | 0.035858 | 0.0 | 7.41 Comm | 0.012802 | 0.012802 | 0.012802 | 0.0 | 2.64 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.10 Other | | 0.0513 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 751803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751803 -330.29264 -330.29264 91.709968 12.160965 73.353919 189.61502 -330.29264 0 751900 -330.29297 -330.29297 1.2869649 1.4892061 -0.013900796 2.3855894 -330.29297 0 752000 -330.29297 -330.29297 1.2840075 2.1513227 -0.76486491 2.4655646 -330.29297 0 752100 -330.29297 -330.29297 0.14369729 0.1250516 0.075524435 0.23051582 -330.29297 0 752200 -330.29297 -330.29297 0.012855261 -0.0073471416 0.02057432 0.025338604 -330.29297 0 752300 -330.29297 -330.29297 0.006716793 -0.0049825297 0.019724729 0.0054081793 -330.29297 0 752400 -330.29297 -330.29297 0.01160465 0.0061932925 0.013762165 0.014858493 -330.29297 0 752500 -330.29297 -330.29297 0.00088308293 0.00084344776 0.00095320089 0.00085260015 -330.29297 0 752600 -330.29297 -330.29297 1.919277e-07 1.6785749e-05 -7.8057778e-06 -8.4041883e-06 -330.29297 0 752686 -330.29297 -330.29297 -6.319233e-10 3.1844696e-09 -1.7888209e-10 -4.9013574e-09 -330.29297 0 Loop time of 0.857201 on 1 procs for 883 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 = -330.292642883 -330.292973658 -330.292973658 Force two-norm initial, final = 0.263574 8.44626e-12 Force max component initial, final = 0.234938 6.0729e-12 Final line search alpha, max atom move = 1 6.0729e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73665 | 0.73665 | 0.73665 | 0.0 | 85.94 Neigh | 0.012663 | 0.012663 | 0.012663 | 0.0 | 1.48 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 2.20 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.09 Other | | 0.08811 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 752686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752686 -330.28229 -330.28229 31.15849 11.887758 22.453052 59.134661 -330.28229 0 752700 -330.28234 -330.28234 -1.5233415 0.20591357 1.504103 -6.2800412 -330.28234 0 752800 -330.28235 -330.28235 -0.023479529 -0.45775707 0.40285266 -0.015534175 -330.28235 0 752900 -330.28235 -330.28235 0.082365584 0.050281118 0.096194969 0.10062067 -330.28235 0 753000 -330.28235 -330.28235 -0.012020346 0.15776213 0.029004873 -0.22282805 -330.28235 0 753100 -330.28235 -330.28235 -0.00046979785 0.00085104489 0.00060960978 -0.0028700482 -330.28235 0 753200 -330.28235 -330.28235 0.00024829415 0.00061823675 -0.00041637911 0.00054302481 -330.28235 0 753300 -330.28235 -330.28235 -4.2964848e-06 -3.7390612e-06 -5.0442329e-06 -4.1061604e-06 -330.28235 0 753400 -330.28235 -330.28235 6.7780958e-07 6.2837581e-07 7.1150537e-07 6.9354756e-07 -330.28235 0 753500 -330.28235 -330.28235 -2.5476406e-08 -2.0070772e-08 -4.0145929e-08 -1.6212516e-08 -330.28235 0 753509 -330.28235 -330.28235 1.2713039e-09 3.4855548e-09 -6.0281047e-11 3.8863776e-10 -330.28235 0 Loop time of 0.654884 on 1 procs for 823 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 = -330.282293731 -330.282347476 -330.282347476 Force two-norm initial, final = 0.0857025 6.62646e-12 Force max component initial, final = 0.0732748 4.31907e-12 Final line search alpha, max atom move = 1 4.31907e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56569 | 0.56569 | 0.56569 | 0.0 | 86.38 Neigh | 0.016032 | 0.016032 | 0.016032 | 0.0 | 2.45 Comm | 0.017328 | 0.017328 | 0.017328 | 0.0 | 2.65 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.11 Other | | 0.05497 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753509 -330.28325 -330.28325 -43.105263 -20.416975 -29.897791 -79.001021 -330.28325 0 753600 -330.28329 -330.28329 -0.26702109 -0.5730183 -0.67381187 0.4457669 -330.28329 0 753700 -330.28329 -330.28329 0.21235948 -0.037053159 0.29699888 0.37713271 -330.28329 0 753800 -330.28329 -330.28329 0.16252892 0.12511533 0.083218229 0.27925319 -330.28329 0 753900 -330.28329 -330.28329 0.00046003422 0.024329422 -0.028239161 0.0052898417 -330.28329 0 753983 -330.28329 -330.28329 0.023392037 0.022015322 0.021275703 0.026885087 -330.28329 0 Loop time of 0.517782 on 1 procs for 474 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 = -330.283245343 -330.283292659 -330.283292659 Force two-norm initial, final = 0.110703 5.0657e-05 Force max component initial, final = 0.097894 3.33145e-05 Final line search alpha, max atom move = 1 3.33145e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46775 | 0.46775 | 0.46775 | 0.0 | 90.34 Neigh | 0.0063982 | 0.0063982 | 0.0063982 | 0.0 | 1.24 Comm | 0.010303 | 0.010303 | 0.010303 | 0.0 | 1.99 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.08 Other | | 0.03286 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 753983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753983 -330.29536 -330.29536 -106.77268 -33.129271 -79.489521 -207.69925 -330.29536 0 754000 -330.29565 -330.29565 -9.9046064 4.8722994 -30.920235 -3.6658838 -330.29565 0 754100 -330.29568 -330.29568 1.4409559 2.9770548 1.2494744 0.096338707 -330.29568 0 754200 -330.29568 -330.29568 0.01423869 0.13875621 0.083162722 -0.17920286 -330.29568 0 754300 -330.29568 -330.29568 0.029480896 0.013106262 0.058887005 0.016449422 -330.29568 0 754400 -330.29568 -330.29568 0.00059647134 0.00051734942 0.0013340067 -6.1942109e-05 -330.29568 0 754435 -330.29568 -330.29568 0.0019322251 0.00073257031 -0.00014345187 0.0052075567 -330.29568 0 Loop time of 0.324693 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 = -330.29536276 -330.295682684 -330.295682684 Force two-norm initial, final = 0.287024 6.7724e-06 Force max component initial, final = 0.257361 6.45271e-06 Final line search alpha, max atom move = 1 6.45271e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27872 | 0.27872 | 0.27872 | 0.0 | 85.84 Neigh | 0.0064714 | 0.0064714 | 0.0064714 | 0.0 | 1.99 Comm | 0.0094721 | 0.0094721 | 0.0094721 | 0.0 | 2.92 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.11 Other | | 0.02959 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754435 -330.31782 -330.31782 -145.95017 2.5488405 -123.67159 -316.72777 -330.31782 0 754500 -330.31856 -330.31856 9.1519273 15.625835 -11.459051 23.288997 -330.31856 0 754600 -330.31859 -330.31859 -3.1344261 0.44013457 -4.6516424 -5.1917704 -330.31859 0 754700 -330.31859 -330.31859 0.11357183 0.79084236 0.027035116 -0.47716198 -330.31859 0 754800 -330.31859 -330.31859 -0.031971915 -0.2438274 -0.045031368 0.19294302 -330.31859 0 754900 -330.31859 -330.31859 0.01721606 0.016127499 0.016313675 0.019207006 -330.31859 0 755000 -330.31859 -330.31859 2.9579775e-05 0.0017845949 -0.00012536632 -0.0015704892 -330.31859 0 755100 -330.31859 -330.31859 3.7115333e-06 1.6497449e-05 -3.7914446e-05 3.2551597e-05 -330.31859 0 755200 -330.31859 -330.31859 6.8919731e-09 6.1406519e-07 2.8940856e-07 -8.8279783e-07 -330.31859 0 755300 -330.31859 -330.31859 -2.4712022e-09 8.9469921e-10 -1.8421945e-09 -6.4661112e-09 -330.31859 0 755355 -330.31859 -330.31859 2.1331312e-09 2.2168921e-09 2.4144209e-09 1.7680806e-09 -330.31859 0 Loop time of 0.73083 on 1 procs for 920 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 = -330.317815293 -330.31858825 -330.31858825 Force two-norm initial, final = 0.434675 6.65362e-12 Force max component initial, final = 0.392423 2.99112e-12 Final line search alpha, max atom move = 1 2.99112e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60282 | 0.60282 | 0.60282 | 0.0 | 82.48 Neigh | 0.038278 | 0.038278 | 0.038278 | 0.0 | 5.24 Comm | 0.022464 | 0.022464 | 0.022464 | 0.0 | 3.07 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.12 Other | | 0.06624 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 755355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755355 -330.34859 -330.34859 -167.49572 66.263524 -162.79132 -405.95935 -330.34859 0 755400 -330.34985 -330.34985 25.201122 31.774861 9.1889185 34.639587 -330.34985 0 755500 -330.3499 -330.3499 -4.1329612 -7.3127398 -3.3787845 -1.7073594 -330.3499 0 755600 -330.3499 -330.3499 -0.40710605 -0.40781232 -0.89468326 0.08117744 -330.3499 0 755700 -330.3499 -330.3499 -0.00019702365 -0.00145327 0.0051916283 -0.0043294293 -330.3499 0 755800 -330.3499 -330.3499 -9.7237896e-07 -1.0045198e-06 -7.6342556e-07 -1.1491915e-06 -330.3499 0 755828 -330.3499 -330.3499 -3.6507564e-07 -1.1866086e-07 -7.097291e-07 -2.6683695e-07 -330.3499 0 Loop time of 0.609363 on 1 procs for 473 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 = -330.348591143 -330.349901531 -330.349901531 Force two-norm initial, final = 0.564932 9.91243e-10 Force max component initial, final = 0.50292 8.79164e-10 Final line search alpha, max atom move = 1 8.79164e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44882 | 0.44882 | 0.44882 | 0.0 | 73.65 Neigh | 0.023929 | 0.023929 | 0.023929 | 0.0 | 3.93 Comm | 0.01618 | 0.01618 | 0.01618 | 0.0 | 2.66 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.08 Other | | 0.1199 | | | 19.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 755828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755828 -330.38471 -330.38471 -184.13796 121.20042 -198.63106 -474.98325 -330.38471 0 755900 -330.3865 -330.3865 3.1509956 1.6619399 3.6957611 4.0952859 -330.3865 0 756000 -330.38655 -330.38655 -0.89375979 -0.89816214 -0.79920211 -0.98391512 -330.38655 0 756100 -330.38655 -330.38655 0.0082755105 0.084788985 0.049247123 -0.10920958 -330.38655 0 756200 -330.38655 -330.38655 -0.14727062 -0.12363332 -0.11216339 -0.20601516 -330.38655 0 756300 -330.38655 -330.38655 0.00013829589 -0.002128517 0.00053717622 0.0020062285 -330.38655 0 756376 -330.38655 -330.38655 0.00020904861 0.0010040248 -0.00039780873 2.0929734e-05 -330.38655 0 Loop time of 0.679113 on 1 procs for 548 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 = -330.384705497 -330.386554164 -330.386554164 Force two-norm initial, final = 0.674187 1.52179e-06 Force max component initial, final = 0.588349 1.24319e-06 Final line search alpha, max atom move = 1 1.24319e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53976 | 0.53976 | 0.53976 | 0.0 | 79.48 Neigh | 0.060436 | 0.060436 | 0.060436 | 0.0 | 8.90 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 2.27 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.09 Other | | 0.06281 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 756376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756376 -330.42245 -330.42245 -194.99982 154.92241 -230.28331 -509.63855 -330.42245 0 756400 -330.42443 -330.42443 -8.8231265 33.178435 -1.4399234 -58.207891 -330.42443 0 756500 -330.42466 -330.42466 8.300098 8.8033289 9.2811872 6.8157778 -330.42466 0 756600 -330.42467 -330.42467 -0.29958819 -1.6806993 0.16630461 0.61563006 -330.42467 0 756700 -330.42467 -330.42467 -0.017893857 -0.019193345 -0.0186875 -0.015800724 -330.42467 0 756800 -330.42467 -330.42467 1.7660546e-07 -1.0476518e-05 1.7423134e-05 -6.4168002e-06 -330.42467 0 756809 -330.42467 -330.42467 -1.0593239e-06 4.7458375e-06 3.5295582e-06 -1.1453367e-05 -330.42467 0 Loop time of 0.518886 on 1 procs for 433 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 = -330.422454566 -330.424666285 -330.424666285 Force two-norm initial, final = 0.738408 1.60873e-08 Force max component initial, final = 0.63118 1.41872e-08 Final line search alpha, max atom move = 1 1.41872e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40864 | 0.40864 | 0.40864 | 0.0 | 78.75 Neigh | 0.047104 | 0.047104 | 0.047104 | 0.0 | 9.08 Comm | 0.028251 | 0.028251 | 0.028251 | 0.0 | 5.44 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.03434 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756809 -330.45695 -330.45695 -186.08174 176.09741 -252.80758 -481.53506 -330.45695 0 756900 -330.45904 -330.45904 0.39369482 -2.8754823 17.551705 -13.495138 -330.45904 0 757000 -330.45906 -330.45906 0.23492296 0.16386438 0.29312602 0.24777847 -330.45906 0 757100 -330.45906 -330.45906 -0.00071236539 0.063610595 0.031324421 -0.097072112 -330.45906 0 757200 -330.45906 -330.45906 0.029935162 0.032916783 0.026615874 0.03027283 -330.45906 0 757300 -330.45906 -330.45906 0.00058877822 0.0039302329 0.0011385669 -0.0033024651 -330.45906 0 757400 -330.45906 -330.45906 0.004838008 0.0062567653 0.003085684 0.0051715746 -330.45906 0 757500 -330.45906 -330.45906 0.00022192799 -0.00053437305 0.00077419906 0.00042595795 -330.45906 0 757583 -330.45906 -330.45906 -1.257549e-07 -1.207875e-07 -1.1920028e-07 -1.3727692e-07 -330.45906 0 Loop time of 0.766873 on 1 procs for 774 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 = -330.456947827 -330.459059778 -330.459059778 Force two-norm initial, final = 0.725941 2.92912e-10 Force max component initial, final = 0.596276 1.70016e-10 Final line search alpha, max atom move = 1 1.70016e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65808 | 0.65808 | 0.65808 | 0.0 | 85.81 Neigh | 0.028387 | 0.028387 | 0.028387 | 0.0 | 3.70 Comm | 0.019657 | 0.019657 | 0.019657 | 0.0 | 2.56 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.05982 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 757583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757583 -330.48146 -330.48146 -140.80984 193.49063 -258.03845 -357.88169 -330.48146 0 757600 -330.48255 -330.48255 45.28962 84.906713 48.155686 2.8064618 -330.48255 0 757700 -330.48282 -330.48282 -2.1853471 -2.8748608 -2.2234109 -1.4577695 -330.48282 0 757800 -330.48282 -330.48282 -0.43051315 -1.8336704 -0.40278974 0.94492067 -330.48282 0 757900 -330.48282 -330.48282 -0.022363581 -0.098709312 0.079111351 -0.047492783 -330.48282 0 758000 -330.48282 -330.48282 0.049307694 -0.12555223 0.047204035 0.22627127 -330.48282 0 758100 -330.48282 -330.48282 0.03026097 0.035320981 0.017257182 0.038204746 -330.48282 0 758200 -330.48282 -330.48282 0.017506458 0.014030363 0.023374439 0.015114572 -330.48282 0 758300 -330.48282 -330.48282 0.00018150357 0.0031475127 0.002512739 -0.005115741 -330.48282 0 758400 -330.48282 -330.48282 -5.8979495e-08 1.0731899e-07 4.5556115e-09 -2.8881309e-07 -330.48282 0 758496 -330.48282 -330.48282 3.0127612e-08 2.0920457e-08 2.8994703e-08 4.0467677e-08 -330.48282 0 Loop time of 0.846782 on 1 procs for 913 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 = -330.48146496 -330.482821968 -330.482821968 Force two-norm initial, final = 0.609198 6.70152e-11 Force max component initial, final = 0.443086 5.01089e-11 Final line search alpha, max atom move = 1 5.01089e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70843 | 0.70843 | 0.70843 | 0.0 | 83.66 Neigh | 0.018697 | 0.018697 | 0.018697 | 0.0 | 2.21 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.64 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.11 Other | | 0.0961 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758496 -330.48808 -330.48808 -49.623515 208.8837 -237.55557 -120.19868 -330.48808 0 758500 -330.48823 -330.48823 -219.37596 -197.1447 -186.37215 -274.61101 -330.48823 0 758600 -330.48842 -330.48842 -0.70947509 1.6819029 0.4217744 -4.2321026 -330.48842 0 758700 -330.48842 -330.48842 0.51868697 -1.7574399 1.7806289 1.5328719 -330.48842 0 758800 -330.48842 -330.48842 -0.46578946 -0.76101959 -0.13601013 -0.50033866 -330.48842 0 758900 -330.48842 -330.48842 -0.034764786 -0.067134234 -0.10779332 0.070633194 -330.48842 0 759000 -330.48842 -330.48842 0.017337507 0.012921739 0.011970874 0.027119909 -330.48842 0 759070 -330.48842 -330.48842 0.044119343 0.014684188 0.12394958 -0.0062757437 -330.48842 0 Loop time of 0.789951 on 1 procs for 574 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488081764 -330.488423876 -330.488423876 Force two-norm initial, final = 0.422423 0.000158733 Force max component initial, final = 0.294075 0.000153477 Final line search alpha, max atom move = 1 0.000153477 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65245 | 0.65245 | 0.65245 | 0.0 | 82.59 Neigh | 0.042967 | 0.042967 | 0.042967 | 0.0 | 5.44 Comm | 0.031298 | 0.031298 | 0.031298 | 0.0 | 3.96 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.08 Other | | 0.06253 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 71 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 : 759070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759070 -330.47006 -330.47006 94.066097 239.37317 -199.01916 241.84428 -330.47006 0 759100 -330.47071 -330.47071 -1.6362046 -2.8293764 -0.028168072 -2.0510693 -330.47071 0 759200 -330.47075 -330.47075 0.42225175 -0.74025525 -0.29714511 2.3041556 -330.47075 0 759300 -330.47076 -330.47076 0.22364969 0.22972623 0.22096727 0.22025558 -330.47076 0 759400 -330.47076 -330.47076 0.035703786 0.04220471 0.054581198 0.01032545 -330.47076 0 759500 -330.47076 -330.47076 0.006353789 0.0054217184 0.0039066866 0.0097329619 -330.47076 0 759600 -330.47076 -330.47076 0.00044999989 -0.0018282226 0.0060870968 -0.0029088745 -330.47076 0 759700 -330.47076 -330.47076 -0.00023217177 -0.00031600565 -0.00013523702 -0.00024527265 -330.47076 0 759800 -330.47076 -330.47076 -3.2903333e-07 6.1450817e-07 -1.5938659e-06 -7.7422892e-09 -330.47076 0 759892 -330.47076 -330.47076 2.8254586e-09 -2.3612625e-10 8.9864963e-10 7.8138524e-09 -330.47076 0 Loop time of 0.6878 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 = -330.470057038 -330.470756967 -330.470756967 Force two-norm initial, final = 0.496107 1.1013e-11 Force max component initial, final = 0.299369 9.67161e-12 Final line search alpha, max atom move = 1 9.67161e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58379 | 0.58379 | 0.58379 | 0.0 | 84.88 Neigh | 0.013699 | 0.013699 | 0.013699 | 0.0 | 1.99 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 3.03 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.12 Other | | 0.06849 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759892 -330.422 -330.422 312.76352 311.9295 -160.1029 786.46397 -330.422 0 759900 -330.4254 -330.4254 61.44966 145.50966 65.539099 -26.699774 -330.4254 0 760000 -330.42679 -330.42679 0.23043486 1.0273091 0.51444363 -0.85044815 -330.42679 0 760100 -330.42681 -330.42681 -2.2474272 -2.0337744 -3.9998327 -0.70867455 -330.42681 0 760200 -330.42681 -330.42681 0.57475683 0.45971242 1.5717265 -0.30716846 -330.42681 0 760300 -330.42681 -330.42681 -0.089777384 -0.2976652 0.058928405 -0.030595356 -330.42681 0 760319 -330.42681 -330.42681 0.024240069 0.011373771 0.036717597 0.02462884 -330.42681 0 Loop time of 0.531372 on 1 procs for 427 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 = -330.422002829 -330.426807953 -330.426807953 Force two-norm initial, final = 1.10052 6.69008e-05 Force max component initial, final = 0.973611 4.54799e-05 Final line search alpha, max atom move = 1 4.54799e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41637 | 0.41637 | 0.41637 | 0.0 | 78.36 Neigh | 0.037298 | 0.037298 | 0.037298 | 0.0 | 7.02 Comm | 0.013034 | 0.013034 | 0.013034 | 0.0 | 2.45 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.06413 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 760319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760319 -330.34873 -330.34873 452.50406 295.49092 -114.75912 1176.7804 -330.34873 0 760400 -330.35834 -330.35834 28.829325 43.790366 14.278791 28.41882 -330.35834 0 760500 -330.35842 -330.35842 -1.6567336 -0.89759294 -2.3039151 -1.7686927 -330.35842 0 760600 -330.35842 -330.35842 -1.345453 -1.2972415 -0.3493929 -2.3897245 -330.35842 0 760700 -330.35842 -330.35842 0.38492227 0.45704169 -0.0051267438 0.70285187 -330.35842 0 760800 -330.35842 -330.35842 -0.013195287 0.12784431 -0.19336598 0.025935803 -330.35842 0 760900 -330.35842 -330.35842 -0.39072096 -0.21200932 -0.4841636 -0.47598994 -330.35842 0 761000 -330.35842 -330.35842 -0.21023572 -0.35850645 -0.12031904 -0.15188167 -330.35842 0 761100 -330.35842 -330.35842 0.078544471 0.093859311 0.018263562 0.12351054 -330.35842 0 761200 -330.35842 -330.35842 0.0054839079 0.012487853 -0.0006580142 0.0046218845 -330.35842 0 761300 -330.35842 -330.35842 0.00012005592 -0.00071764546 0.001299739 -0.00022192582 -330.35842 0 761373 -330.35842 -330.35842 -7.4741986e-06 -1.6620771e-05 -9.4079828e-06 3.606158e-06 -330.35842 0 Loop time of 0.875654 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348726448 -330.358422268 -330.358422268 Force two-norm initial, final = 1.5636 5.41119e-08 Force max component initial, final = 1.45714 2.05882e-08 Final line search alpha, max atom move = 1 2.05882e-08 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73506 | 0.73506 | 0.73506 | 0.0 | 83.94 Neigh | 0.026339 | 0.026339 | 0.026339 | 0.0 | 3.01 Comm | 0.026872 | 0.026872 | 0.026872 | 0.0 | 3.07 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.12 Other | | 0.0861 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761373 -330.26022 -330.26022 508.0504 222.65209 -68.419311 1369.9184 -330.26022 0 761400 -330.27211 -330.27211 -170.77788 -233.09839 -59.405641 -219.82961 -330.27211 0 761500 -330.27276 -330.27276 1.5846338 15.709838 -10.634614 -0.32132307 -330.27276 0 761600 -330.27277 -330.27277 -1.8241549 2.3452753 -1.3292517 -6.4884884 -330.27277 0 761700 -330.27277 -330.27277 0.45472836 0.74052677 -0.1325023 0.7561606 -330.27277 0 761800 -330.27277 -330.27277 0.081666944 0.031183358 0.13369183 0.080125646 -330.27277 0 761900 -330.27277 -330.27277 -6.118489e-05 -0.00014362556 1.1483695e-05 -5.1412803e-05 -330.27277 0 762000 -330.27277 -330.27277 -7.6285514e-07 7.6276059e-06 -4.2698414e-06 -5.6463299e-06 -330.27277 0 762100 -330.27277 -330.27277 -1.2271601e-09 -1.9058117e-08 -2.6890971e-08 4.2267607e-08 -330.27277 0 762170 -330.27277 -330.27277 -3.9944858e-08 -2.6754563e-08 -5.1117188e-08 -4.1962824e-08 -330.27277 0 Loop time of 1.36108 on 1 procs for 797 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 = -330.260218602 -330.272772177 -330.272772177 Force two-norm initial, final = 1.78629 9.13988e-11 Force max component initial, final = 1.69682 6.33469e-11 Final line search alpha, max atom move = 1 6.33469e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1664 | 1.1664 | 1.1664 | 0.0 | 85.70 Neigh | 0.068523 | 0.068523 | 0.068523 | 0.0 | 5.03 Comm | 0.033708 | 0.033708 | 0.033708 | 0.0 | 2.48 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.09143 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 762170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762170 -330.16439 -330.16439 525.45282 149.74902 -25.514054 1452.1235 -330.16439 0 762200 -330.17749 -330.17749 -287.88164 -403.60698 -234.0048 -226.03315 -330.17749 0 762300 -330.17802 -330.17802 -3.7788906 -3.479846 13.32736 -21.184186 -330.17802 0 762400 -330.17802 -330.17802 0.15201534 0.28306505 1.1999985 -1.0270175 -330.17802 0 762500 -330.17802 -330.17802 -0.14147078 -0.11469453 -0.1167991 -0.19291872 -330.17802 0 762600 -330.17802 -330.17802 -0.0021395188 -0.034759031 0.025130396 0.0032100785 -330.17802 0 762633 -330.17802 -330.17802 -0.0045109967 -0.0045428832 -0.0052590143 -0.0037310926 -330.17802 0 Loop time of 0.845075 on 1 procs for 463 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 = -330.164386903 -330.178021392 -330.178021392 Force two-norm initial, final = 1.87814 1.21749e-05 Force max component initial, final = 1.79928 6.51912e-06 Final line search alpha, max atom move = 1 6.51912e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66653 | 0.66653 | 0.66653 | 0.0 | 78.87 Neigh | 0.09001 | 0.09001 | 0.09001 | 0.0 | 10.65 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 1.71 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.07351 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 105 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 : 762633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762633 -330.06811 -330.06811 521.67276 92.935728 8.7881427 1463.2944 -330.06811 0 762700 -330.08135 -330.08135 -15.977575 4.9823645 -31.042488 -21.872603 -330.08135 0 762800 -330.0815 -330.0815 -2.5338408 -10.050731 4.7794556 -2.330247 -330.0815 0 762900 -330.0815 -330.0815 -0.88433663 -1.1419359 -0.17351092 -1.3375631 -330.0815 0 763000 -330.0815 -330.0815 0.020870647 0.0046441233 0.017954159 0.040013657 -330.0815 0 763100 -330.0815 -330.0815 -0.037787416 -0.10578351 -0.030210269 0.022631531 -330.0815 0 763200 -330.0815 -330.0815 -0.21053641 -0.0896598 -0.4231071 -0.11884233 -330.0815 0 763300 -330.0815 -330.0815 -0.020924483 -0.076313965 0.011740213 0.0018003022 -330.0815 0 763400 -330.0815 -330.0815 -0.00013484283 -0.00053749842 -0.0014775143 0.0016104843 -330.0815 0 763500 -330.0815 -330.0815 -2.5668248e-06 1.6302333e-05 -1.5850533e-05 -8.152275e-06 -330.0815 0 763600 -330.0815 -330.0815 -4.0879014e-08 -4.2431449e-07 3.0149701e-07 1.8043539e-10 -330.0815 0 763700 -330.0815 -330.0815 -4.2969321e-10 -1.9871256e-09 -3.329251e-09 4.027297e-09 -330.0815 0 763749 -330.0815 -330.0815 1.478709e-09 7.3468476e-10 8.6019408e-10 2.8412481e-09 -330.0815 0 Loop time of 1.26583 on 1 procs for 1116 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.068113462 -330.081499603 -330.081499603 Force two-norm initial, final = 1.88568 6.60348e-12 Force max component initial, final = 1.81379 3.52094e-12 Final line search alpha, max atom move = 1 3.52094e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 81.68 Neigh | 0.067131 | 0.067131 | 0.067131 | 0.0 | 5.30 Comm | 0.02906 | 0.02906 | 0.02906 | 0.0 | 2.30 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.09 Other | | 0.1343 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 763749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763749 -329.97668 -329.97668 499.79603 50.632259 31.27124 1417.4846 -329.97668 0 763800 -329.98859 -329.98859 16.218829 20.568606 19.883734 8.2041479 -329.98859 0 763900 -329.98883 -329.98883 1.5111381 0.99715736 1.3842961 2.1519609 -329.98883 0 764000 -329.98883 -329.98883 -0.34160917 -0.24544256 -0.089366024 -0.69001893 -329.98883 0 764100 -329.98883 -329.98883 -0.043125745 -0.055356094 -0.051822932 -0.02219821 -329.98883 0 764200 -329.98883 -329.98883 -0.02715007 -0.014496499 -0.026733465 -0.040220246 -329.98883 0 764300 -329.98883 -329.98883 -0.00075878043 -0.00083268164 -0.00087021304 -0.00057344661 -329.98883 0 764400 -329.98883 -329.98883 -2.5135709e-05 -3.7820942e-06 -2.2873493e-05 -4.8751539e-05 -329.98883 0 764500 -329.98883 -329.98883 -1.1120301e-08 -1.2091811e-08 -5.9282002e-09 -1.5340892e-08 -329.98883 0 764600 -329.98883 -329.98883 2.2602905e-08 -1.8345273e-08 7.1410938e-08 1.474305e-08 -329.98883 0 764635 -329.98883 -329.98883 2.6433364e-08 3.1342276e-08 3.9782998e-08 8.1748178e-09 -329.98883 0 Loop time of 1.06416 on 1 procs for 886 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 = -329.976676418 -329.988833573 -329.988833573 Force two-norm initial, final = 1.82339 6.5806e-11 Force max component initial, final = 1.75769 4.93494e-11 Final line search alpha, max atom move = 1 4.93494e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89213 | 0.89213 | 0.89213 | 0.0 | 83.83 Neigh | 0.033428 | 0.033428 | 0.033428 | 0.0 | 3.14 Comm | 0.022886 | 0.022886 | 0.022886 | 0.0 | 2.15 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.09 Other | | 0.1146 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764635 -329.89338 -329.89338 460.95895 17.064983 42.846477 1322.9654 -329.89338 0 764700 -329.90356 -329.90356 25.119348 36.471446 29.761922 9.1246764 -329.90356 0 764800 -329.90367 -329.90367 -7.4997122 1.8149529 -1.4928786 -22.821211 -329.90367 0 764900 -329.90368 -329.90368 0.69554061 0.63229585 0.72145533 0.73287065 -329.90368 0 765000 -329.90368 -329.90368 0.037776685 0.1377488 0.010552313 -0.03497106 -329.90368 0 765100 -329.90368 -329.90368 -0.002549694 -0.015897214 -0.016209827 0.024457959 -329.90368 0 765200 -329.90368 -329.90368 -0.00080821964 0.00059455038 -0.00016305774 -0.0028561516 -329.90368 0 765300 -329.90368 -329.90368 0.00012406552 9.152924e-05 8.8536312e-05 0.00019213102 -329.90368 0 765335 -329.90368 -329.90368 -4.3091682e-06 8.3430833e-05 -4.1739874e-05 -5.4618463e-05 -329.90368 0 Loop time of 0.549357 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.893378059 -329.903677224 -329.903677224 Force two-norm initial, final = 1.70028 1.64274e-07 Force max component initial, final = 1.64112 1.03553e-07 Final line search alpha, max atom move = 1 1.03553e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44297 | 0.44297 | 0.44297 | 0.0 | 80.63 Neigh | 0.038682 | 0.038682 | 0.038682 | 0.0 | 7.04 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 3.19 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.04937 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 765335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765335 -329.89336 -329.89336 53.268066 20.059542 -22.057742 161.8024 -329.89336 0 765400 -329.89351 -329.89351 0.1049153 0.60710698 4.9499001 -5.2422611 -329.89351 0 765500 -329.89351 -329.89351 0.14831997 -0.27506313 0.58385365 0.13616939 -329.89351 0 765600 -329.89351 -329.89351 0.18897119 0.16490024 0.16316735 0.23884599 -329.89351 0 765700 -329.89351 -329.89351 0.078308861 0.29984913 0.14563655 -0.2105591 -329.89351 0 765800 -329.89351 -329.89351 -0.0008243243 -0.00038788768 -0.0021806516 9.556641e-05 -329.89351 0 765900 -329.89351 -329.89351 -3.1461435e-06 -5.4152181e-06 1.306076e-05 -1.7083972e-05 -329.89351 0 766000 -329.89351 -329.89351 7.7685037e-07 3.4469549e-07 8.3164983e-07 1.1542058e-06 -329.89351 0 766100 -329.89351 -329.89351 -9.6007373e-08 2.0502549e-07 -4.1740201e-07 -7.5645606e-08 -329.89351 0 766132 -329.89351 -329.89351 -7.8617068e-09 -1.1703931e-08 -4.3939401e-09 -7.487249e-09 -329.89351 0 Loop time of 0.644701 on 1 procs for 797 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 = -329.893362656 -329.893514248 -329.893514248 Force two-norm initial, final = 0.210202 1.8202e-11 Force max component initial, final = 0.200788 1.45245e-11 Final line search alpha, max atom move = 1 1.45245e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5508 | 0.5508 | 0.5508 | 0.0 | 85.43 Neigh | 0.015965 | 0.015965 | 0.015965 | 0.0 | 2.48 Comm | 0.01855 | 0.01855 | 0.01855 | 0.0 | 2.88 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.11 Other | | 0.05852 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 766132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766132 -329.80941 -329.80941 405.49764 -15.049516 38.157779 1193.3847 -329.80941 0 766200 -329.81747 -329.81747 -16.651507 1.3921363 -35.832011 -15.514647 -329.81747 0 766300 -329.81757 -329.81757 0.85405581 1.1071895 -0.66661138 2.1215893 -329.81757 0 766400 -329.81757 -329.81757 0.30444257 0.053116867 0.33720278 0.52300805 -329.81757 0 766500 -329.81757 -329.81757 0.60139474 1.0252388 0.65274653 0.12619889 -329.81757 0 766519 -329.81757 -329.81757 -0.009890726 -0.025308963 0.014233742 -0.018596957 -329.81757 0 Loop time of 0.675641 on 1 procs for 387 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.809412461 -329.817574564 -329.817574564 Force two-norm initial, final = 1.533 5.47742e-05 Force max component initial, final = 1.48099 3.1424e-05 Final line search alpha, max atom move = 1 3.1424e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55844 | 0.55844 | 0.55844 | 0.0 | 82.65 Neigh | 0.049506 | 0.049506 | 0.049506 | 0.0 | 7.33 Comm | 0.010887 | 0.010887 | 0.010887 | 0.0 | 1.61 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.05 Other | | 0.05635 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 766519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766519 -329.7453 -329.7453 341.02587 -45.558308 34.827052 1033.8089 -329.7453 0 766600 -329.75132 -329.75132 -7.587689 -2.937656 -6.347083 -13.478328 -329.75132 0 766700 -329.75134 -329.75134 1.2457783 0.057349821 3.1981379 0.48184726 -329.75134 0 766800 -329.75135 -329.75135 0.38428698 -0.043215077 0.19317858 1.0028974 -329.75135 0 766900 -329.75135 -329.75135 -0.19336517 -0.28877732 -0.40781422 0.11649602 -329.75135 0 767000 -329.75135 -329.75135 -0.066405789 -0.17548838 0.054285269 -0.078014253 -329.75135 0 767100 -329.75135 -329.75135 0.19365599 0.24852339 0.08466637 0.24777821 -329.75135 0 767200 -329.75135 -329.75135 -0.0050263058 -0.030377354 0.015927393 -0.00062895596 -329.75135 0 767300 -329.75135 -329.75135 3.64819e-05 -0.0018665348 0.00012658627 0.0018493942 -329.75135 0 767315 -329.75135 -329.75135 7.1904786e-05 4.6556084e-05 9.551832e-05 7.3639954e-05 -329.75135 0 Loop time of 1.18006 on 1 procs for 796 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 = -329.745297351 -329.751345856 -329.751345856 Force two-norm initial, final = 1.32884 1.73996e-07 Force max component initial, final = 1.28338 1.18606e-07 Final line search alpha, max atom move = 1 1.18606e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94383 | 0.94383 | 0.94383 | 0.0 | 79.98 Neigh | 0.084606 | 0.084606 | 0.084606 | 0.0 | 7.17 Comm | 0.020228 | 0.020228 | 0.020228 | 0.0 | 1.71 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Other | | 0.1304 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767315 -329.69064 -329.69064 279.41029 -59.457616 31.740598 865.9479 -329.69064 0 767400 -329.69482 -329.69482 -12.611697 -25.482291 -2.2690572 -10.083742 -329.69482 0 767500 -329.69486 -329.69486 1.4285792 0.47701447 -1.4663484 5.2750716 -329.69486 0 767600 -329.69486 -329.69486 -0.58363074 -0.82708379 -0.72369471 -0.20011373 -329.69486 0 767673 -329.69486 -329.69486 0.034053269 0.012568657 0.026606564 0.062984588 -329.69486 0 Loop time of 0.628414 on 1 procs for 358 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 = -329.690643823 -329.694864091 -329.694864091 Force two-norm initial, final = 1.11446 8.89807e-05 Force max component initial, final = 1.0753 7.82047e-05 Final line search alpha, max atom move = 1 7.82047e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43775 | 0.43775 | 0.43775 | 0.0 | 69.66 Neigh | 0.075885 | 0.075885 | 0.075885 | 0.0 | 12.08 Comm | 0.027508 | 0.027508 | 0.027508 | 0.0 | 4.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.06 Other | | 0.08684 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 767673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767673 -329.64555 -329.64555 222.37479 -56.127658 27.785553 695.46647 -329.64555 0 767700 -329.64813 -329.64813 62.654169 7.621576 66.118445 114.22249 -329.64813 0 767800 -329.64827 -329.64827 1.2350681 1.1837837 1.2439229 1.2774976 -329.64827 0 767900 -329.64828 -329.64828 -0.19520044 0.068055738 -0.84989582 0.19623877 -329.64828 0 768000 -329.64828 -329.64828 -0.12179351 -0.027288611 -0.33757326 -0.00051864193 -329.64828 0 768041 -329.64828 -329.64828 0.0037661078 0.0031453851 0.0065554098 0.0015975286 -329.64828 0 Loop time of 0.64952 on 1 procs for 368 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 = -329.645548896 -329.648275976 -329.648275976 Force two-norm initial, final = 0.895883 2.72865e-05 Force max component initial, final = 0.863806 8.14342e-06 Final line search alpha, max atom move = 1 8.14342e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48729 | 0.48729 | 0.48729 | 0.0 | 75.02 Neigh | 0.077805 | 0.077805 | 0.077805 | 0.0 | 11.98 Comm | 0.010752 | 0.010752 | 0.010752 | 0.0 | 1.66 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.01396 | 0.01396 | 0.01396 | 0.0 | 2.15 Other | | 0.05962 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 768041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768041 -329.61038 -329.61038 170.90411 -35.148226 21.706345 526.15421 -329.61038 0 768100 -329.61192 -329.61192 -29.371083 -35.009337 -61.084147 7.9802363 -329.61192 0 768200 -329.61196 -329.61196 -0.30218071 -0.52632432 -0.15114687 -0.22907093 -329.61196 0 768300 -329.61196 -329.61196 0.15040321 0.32975673 -0.63525489 0.75670779 -329.61196 0 768400 -329.61196 -329.61196 -0.27169863 -0.23111656 -0.31092841 -0.27305091 -329.61196 0 768500 -329.61196 -329.61196 0.0057046365 0.0066969324 0.0049414713 0.0054755057 -329.61196 0 768600 -329.61196 -329.61196 0.00087821424 -0.00095911254 0.0010146452 0.0025791101 -329.61196 0 768700 -329.61196 -329.61196 2.7854519e-05 0.00024465339 4.512499e-05 -0.00020621482 -329.61196 0 768800 -329.61196 -329.61196 -5.0480325e-09 -2.0675894e-07 1.8074662e-07 1.0868219e-08 -329.61196 0 768900 -329.61196 -329.61196 -1.0403425e-08 -2.8334395e-08 3.4063778e-09 -6.2822583e-09 -329.61196 0 768931 -329.61196 -329.61196 -4.2300856e-08 -5.2581077e-08 -4.0795533e-08 -3.3525956e-08 -329.61196 0 Loop time of 1.40594 on 1 procs for 890 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 = -329.610382342 -329.611959652 -329.611959652 Force two-norm initial, final = 0.677254 9.26503e-11 Force max component initial, final = 0.653637 6.53351e-11 Final line search alpha, max atom move = 1 6.53351e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 77.36 Neigh | 0.10099 | 0.10099 | 0.10099 | 0.0 | 7.18 Comm | 0.037507 | 0.037507 | 0.037507 | 0.0 | 2.67 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1788 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 99 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 : 768931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768931 -329.58586 -329.58586 123.15318 -3.8220617 14.150611 359.13098 -329.58586 0 769000 -329.5866 -329.5866 4.9282827 -3.8575135 13.655201 4.98716 -329.5866 0 769100 -329.58661 -329.58661 -0.46364696 -0.36978076 -0.64260711 -0.378553 -329.58661 0 769200 -329.58661 -329.58661 -0.062548775 -0.18643334 -0.1209692 0.11975621 -329.58661 0 769300 -329.58661 -329.58661 -0.0011142198 0.00086338163 -0.00030844372 -0.0038975974 -329.58661 0 769375 -329.58661 -329.58661 5.6880507e-07 0.00010503976 -7.2239198e-05 -3.1094142e-05 -329.58661 0 Loop time of 0.673882 on 1 procs for 444 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.585858112 -329.586608958 -329.586608958 Force two-norm initial, final = 0.461478 1.80005e-07 Force max component initial, final = 0.446213 1.30527e-07 Final line search alpha, max atom move = 1 1.30527e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53925 | 0.53925 | 0.53925 | 0.0 | 80.02 Neigh | 0.044401 | 0.044401 | 0.044401 | 0.0 | 6.59 Comm | 0.022532 | 0.022532 | 0.022532 | 0.0 | 3.34 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.06 Other | | 0.06721 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 769375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769375 -329.57285 -329.57285 70.246403 14.336044 6.6118923 189.79127 -329.57285 0 769400 -329.57306 -329.57306 2.3580468 2.2646093 3.7990965 1.0104345 -329.57306 0 769500 -329.57308 -329.57308 -0.37820317 -0.31833886 -0.4377811 -0.37848955 -329.57308 0 769600 -329.57308 -329.57308 -0.17128251 0.065153646 -0.38503853 -0.19396264 -329.57308 0 769700 -329.57308 -329.57308 -0.44114236 -0.57518535 -0.15556618 -0.59267556 -329.57308 0 769800 -329.57308 -329.57308 -0.0041631846 -0.020824818 -0.0011931163 0.009528381 -329.57308 0 769894 -329.57308 -329.57308 0.00016487839 0.00085994044 -0.010493177 0.010127872 -329.57308 0 Loop time of 0.707614 on 1 procs for 519 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 = -329.572851879 -329.573075402 -329.573075402 Force two-norm initial, final = 0.244889 2.07082e-05 Force max component initial, final = 0.235839 1.304e-05 Final line search alpha, max atom move = 1 1.304e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62906 | 0.62906 | 0.62906 | 0.0 | 88.90 Neigh | 0.028765 | 0.028765 | 0.028765 | 0.0 | 4.07 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 1.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.07 Other | | 0.03699 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 769894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769894 -329.5719 -329.5719 5.9405769 2.869517 -0.4962526 15.448466 -329.5719 0 769900 -329.57192 -329.57192 -2.0670307 3.4644587 -0.68908748 -8.9764634 -329.57192 0 770000 -329.57192 -329.57192 -0.17384734 -0.34123223 -0.095714071 -0.084595731 -329.57192 0 770100 -329.57192 -329.57192 -0.34038389 -0.63419993 -0.048095292 -0.33885645 -329.57192 0 770200 -329.57192 -329.57192 -0.37934879 -0.54300118 0.048501734 -0.64354691 -329.57192 0 770300 -329.57192 -329.57192 0.0058706628 0.0052268377 0.0067728248 0.005612326 -329.57192 0 770326 -329.57192 -329.57192 -0.0018050457 -0.0017176182 -0.0018028589 -0.0018946599 -329.57192 0 Loop time of 0.304412 on 1 procs for 432 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571904051 -329.571919476 -329.571919476 Force two-norm initial, final = 0.025571 4.56594e-06 Force max component initial, final = 0.0191979 2.3545e-06 Final line search alpha, max atom move = 1 2.3545e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26118 | 0.26118 | 0.26118 | 0.0 | 85.80 Neigh | 0.0050976 | 0.0050976 | 0.0050976 | 0.0 | 1.67 Comm | 0.0089974 | 0.0089974 | 0.0089974 | 0.0 | 2.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.14 Other | | 0.02859 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 770326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770326 -329.58304 -329.58304 -58.541785 -13.199077 -7.6286836 -154.79759 -329.58304 0 770400 -329.5832 -329.5832 -2.0580599 -0.25249161 -7.4030817 1.4813937 -329.5832 0 770500 -329.5832 -329.5832 0.94917577 -0.16053116 0.93540619 2.0726523 -329.5832 0 770600 -329.5832 -329.5832 0.5758906 0.17753129 1.4791279 0.071012631 -329.5832 0 770700 -329.5832 -329.5832 0.0064974161 0.0042993481 0.037258416 -0.022065516 -329.5832 0 770800 -329.5832 -329.5832 0.00049959374 -0.0028082925 0.0040909892 0.00021608459 -329.5832 0 770900 -329.5832 -329.5832 7.6255262e-05 5.5118618e-05 9.7288083e-05 7.6359086e-05 -329.5832 0 770935 -329.5832 -329.5832 3.6754782e-05 -0.00015704954 0.00026519285 2.1210422e-06 -329.5832 0 Loop time of 0.878962 on 1 procs for 609 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 = -329.583042666 -329.583200255 -329.583200255 Force two-norm initial, final = 0.200127 3.93165e-07 Force max component initial, final = 0.192369 3.29539e-07 Final line search alpha, max atom move = 1 3.29539e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75486 | 0.75486 | 0.75486 | 0.0 | 85.88 Neigh | 0.010349 | 0.010349 | 0.010349 | 0.0 | 1.18 Comm | 0.039576 | 0.039576 | 0.039576 | 0.0 | 4.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.07 Other | | 0.07347 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 770935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770935 -329.60586 -329.60586 -109.55957 -2.3411466 -15.218766 -311.11881 -329.60586 0 771000 -329.60646 -329.60646 -1.0557412 0.73414778 -1.2367785 -2.6645927 -329.60646 0 771100 -329.60647 -329.60647 0.31121923 -0.39764808 0.74193461 0.58937117 -329.60647 0 771200 -329.60647 -329.60647 0.23288493 0.8289374 0.014465248 -0.14474787 -329.60647 0 771300 -329.60647 -329.60647 0.36959229 0.39052177 0.35928651 0.3589686 -329.60647 0 771400 -329.60647 -329.60647 0.0016849293 0.0055761696 0.003330773 -0.0038521547 -329.60647 0 771500 -329.60647 -329.60647 0.00022715991 -0.00029116161 -0.00021876246 0.0011914038 -329.60647 0 771600 -329.60647 -329.60647 -4.6038158e-05 -4.2981514e-05 -4.265515e-05 -5.2477808e-05 -329.60647 0 771700 -329.60647 -329.60647 8.3641314e-09 -8.9000218e-08 -4.239663e-08 1.5648924e-07 -329.60647 0 771779 -329.60647 -329.60647 -1.886136e-08 -3.4690917e-08 -2.5194882e-09 -1.9373674e-08 -329.60647 0 Loop time of 1.45647 on 1 procs for 844 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.605862892 -329.606471368 -329.606471368 Force two-norm initial, final = 0.400079 4.95466e-11 Force max component initial, final = 0.386609 4.31032e-11 Final line search alpha, max atom move = 1 4.31032e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 84.46 Neigh | 0.049351 | 0.049351 | 0.049351 | 0.0 | 3.39 Comm | 0.034477 | 0.034477 | 0.034477 | 0.0 | 2.37 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.06 Other | | 0.1414 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 771779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771779 -329.63963 -329.63963 -151.0936 26.46334 -22.809655 -456.93448 -329.63963 0 771800 -329.64086 -329.64086 11.033832 12.420037 9.362177 11.319281 -329.64086 0 771900 -329.64095 -329.64095 -0.66234644 -1.0955484 -0.344892 -0.54659891 -329.64095 0 772000 -329.64095 -329.64095 0.16656548 -0.27542225 0.70121808 0.073900615 -329.64095 0 772100 -329.64095 -329.64095 0.12130922 0.086988921 0.36661096 -0.089672209 -329.64095 0 772200 -329.64095 -329.64095 -0.036005876 0.029858962 -0.028486131 -0.10939046 -329.64095 0 772300 -329.64095 -329.64095 0.0035621503 0.0019590531 0.001234229 0.0074931688 -329.64095 0 772400 -329.64095 -329.64095 1.3836858e-05 0.0011009113 0.0017618607 -0.0028212614 -329.64095 0 772500 -329.64095 -329.64095 -1.2340101e-08 1.3241205e-05 -1.409517e-05 8.1694481e-07 -329.64095 0 772529 -329.64095 -329.64095 4.6338987e-07 7.6163374e-06 8.0044425e-06 -1.423061e-05 -329.64095 0 Loop time of 1.38179 on 1 procs for 750 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.639625145 -329.640951381 -329.640951381 Force two-norm initial, final = 0.588296 2.98591e-08 Force max component initial, final = 0.567746 1.76823e-08 Final line search alpha, max atom move = 1 1.76823e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 87.37 Neigh | 0.024183 | 0.024183 | 0.024183 | 0.0 | 1.75 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 1.55 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1278 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 772529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772529 -329.68369 -329.68369 -194.12148 47.585749 -28.90366 -601.04653 -329.68369 0 772600 -329.68601 -329.68601 23.153265 12.257646 39.961983 17.240167 -329.68601 0 772700 -329.68602 -329.68602 0.54885792 0.53588198 1.6506367 -0.53994489 -329.68602 0 772800 -329.68602 -329.68602 0.56756759 1.3651274 0.47162495 -0.13404956 -329.68602 0 772900 -329.68603 -329.68603 0.11688421 0.1979546 0.14716757 0.0055304523 -329.68603 0 773000 -329.68603 -329.68603 0.00981759 0.014047478 0.048668975 -0.033263683 -329.68603 0 773100 -329.68603 -329.68603 -0.043043936 -0.050146071 -0.049155483 -0.029830253 -329.68603 0 773200 -329.68603 -329.68603 -0.012635933 -0.0091779115 -0.054180807 0.02545092 -329.68603 0 773300 -329.68603 -329.68603 0.036595096 0.020065515 0.051119313 0.038600459 -329.68603 0 773400 -329.68603 -329.68603 5.5802649e-06 8.7962736e-07 1.0253791e-05 5.607376e-06 -329.68603 0 773500 -329.68603 -329.68603 3.3778178e-07 1.8758026e-06 4.0161262e-07 -1.2640699e-06 -329.68603 0 773600 -329.68603 -329.68603 3.3407331e-08 4.5570307e-08 8.3617977e-08 -2.8966291e-08 -329.68603 0 773700 -329.68603 -329.68603 -1.3264222e-08 -5.3825721e-09 -1.1070331e-08 -2.3339763e-08 -329.68603 0 Loop time of 1.4597 on 1 procs for 1171 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 = -329.683692064 -329.68602532 -329.68602532 Force two-norm initial, final = 0.774521 3.72095e-11 Force max component initial, final = 0.746698 2.89975e-11 Final line search alpha, max atom move = 1 2.89975e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2044 | 1.2044 | 1.2044 | 0.0 | 82.51 Neigh | 0.063478 | 0.063478 | 0.063478 | 0.0 | 4.35 Comm | 0.028523 | 0.028523 | 0.028523 | 0.0 | 1.95 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.08 Other | | 0.1618 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 773700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773700 -329.73788 -329.73788 -242.80553 50.76632 -32.444236 -746.73869 -329.73788 0 773800 -329.74154 -329.74154 3.2825394 3.8171108 2.1934141 3.8370934 -329.74154 0 773900 -329.74155 -329.74155 0.14690434 0.340622 0.2290085 -0.12891747 -329.74155 0 774000 -329.74155 -329.74155 -0.09030245 -0.095803826 -0.081852151 -0.093251374 -329.74155 0 774100 -329.74155 -329.74155 -0.10002396 -0.033518956 -0.15420714 -0.11234578 -329.74155 0 774200 -329.74155 -329.74155 0.00015038213 0.0035491894 0.00040482599 -0.003502869 -329.74155 0 774300 -329.74155 -329.74155 -9.2576978e-05 -0.00010719762 -6.0591107e-05 -0.0001099422 -329.74155 0 774400 -329.74155 -329.74155 1.1246773e-06 2.8363039e-06 2.4664192e-06 -1.9286914e-06 -329.74155 0 774500 -329.74155 -329.74155 2.9570432e-08 5.5739313e-08 3.5300526e-08 -2.3285436e-09 -329.74155 0 774562 -329.74155 -329.74155 -6.7653735e-09 1.7475755e-09 1.5731432e-09 -2.3616839e-08 -329.74155 0 Loop time of 0.691095 on 1 procs for 862 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 = -329.73788124 -329.7415481 -329.7415481 Force two-norm initial, final = 0.960869 2.97999e-11 Force max component initial, final = 0.927523 2.9337e-11 Final line search alpha, max atom move = 1 2.9337e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57132 | 0.57132 | 0.57132 | 0.0 | 82.67 Neigh | 0.03421 | 0.03421 | 0.03421 | 0.0 | 4.95 Comm | 0.021083 | 0.021083 | 0.021083 | 0.0 | 3.05 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.12 Other | | 0.06346 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 774562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774562 -329.80248 -329.80248 -295.65975 37.729894 -34.028966 -890.68018 -329.80248 0 774600 -329.80756 -329.80756 -8.9906283 25.968226 -21.031778 -31.908333 -329.80756 0 774700 -329.8078 -329.8078 1.0124657 0.94133665 1.2272158 0.86884476 -329.8078 0 774800 -329.8078 -329.8078 -0.24917154 -0.76151239 1.2590048 -1.245007 -329.8078 0 774900 -329.8078 -329.8078 1.0897732 -0.33253347 1.9512724 1.6505807 -329.8078 0 775000 -329.8078 -329.8078 0.14532587 0.091961084 -0.1445841 0.48860062 -329.8078 0 775100 -329.8078 -329.8078 0.029613348 -0.013142458 0.094223277 0.0077592243 -329.8078 0 775200 -329.8078 -329.8078 0.058610265 0.088663737 0.042104882 0.045062175 -329.8078 0 775300 -329.8078 -329.8078 0.00036249411 -0.0020610118 0.0026510975 0.00049739663 -329.8078 0 775400 -329.8078 -329.8078 5.7572597e-06 9.4885853e-06 2.0295192e-06 5.7536747e-06 -329.8078 0 775500 -329.8078 -329.8078 4.2563673e-09 7.963923e-08 -1.6468842e-08 -5.0401286e-08 -329.8078 0 775518 -329.8078 -329.8078 -4.3619747e-08 -1.9180385e-08 -4.484431e-08 -6.6834547e-08 -329.8078 0 Loop time of 0.916603 on 1 procs for 956 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 = -329.802477152 -329.807802713 -329.807802713 Force two-norm initial, final = 1.14388 1.03232e-10 Force max component initial, final = 1.10605 8.30051e-11 Final line search alpha, max atom move = 1 8.30051e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79561 | 0.79561 | 0.79561 | 0.0 | 86.80 Neigh | 0.027095 | 0.027095 | 0.027095 | 0.0 | 2.96 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 2.47 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.07022 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 775518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775518 -329.87801 -329.87801 -348.59994 11.733063 -35.135949 -1022.3969 -329.87801 0 775600 -329.88515 -329.88515 33.939687 32.814123 14.304098 54.70084 -329.88515 0 775700 -329.88522 -329.88522 12.188971 13.71598 9.1523721 13.698561 -329.88522 0 775800 -329.88522 -329.88522 1.1053622 1.6729358 0.50777343 1.1353775 -329.88522 0 775900 -329.88522 -329.88522 -0.1448431 0.023079726 0.043734384 -0.50134342 -329.88522 0 776000 -329.88522 -329.88522 -0.14012293 -0.11535246 -0.11467922 -0.19033711 -329.88522 0 776100 -329.88522 -329.88522 -0.074128419 -0.1097803 -0.073590981 -0.039013978 -329.88522 0 776200 -329.88522 -329.88522 -0.0075510062 -0.021767467 -0.016363642 0.015478091 -329.88522 0 776300 -329.88522 -329.88522 -0.0011944238 -0.0017124906 -0.00077833966 -0.0010924413 -329.88522 0 776318 -329.88522 -329.88522 -0.0001069206 4.4676179e-05 -0.00016381989 -0.0002016181 -329.88522 0 Loop time of 1.32053 on 1 procs for 800 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 = -329.878007492 -329.885218894 -329.885218894 Force two-norm initial, final = 1.31188 3.59837e-07 Force max component initial, final = 1.26926 2.50334e-07 Final line search alpha, max atom move = 1 2.50334e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 76.71 Neigh | 0.070124 | 0.070124 | 0.070124 | 0.0 | 5.31 Comm | 0.071568 | 0.071568 | 0.071568 | 0.0 | 5.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.165 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 111 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 : 776318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776318 -329.96465 -329.96465 -393.17567 -19.968244 -34.775027 -1124.7838 -329.96465 0 776400 -329.97362 -329.97362 -19.692149 -1.2585865 -42.920101 -14.897759 -329.97362 0 776500 -329.97372 -329.97372 2.4817068 -2.054625 6.5746726 2.9250726 -329.97372 0 776600 -329.97372 -329.97372 0.38785992 0.020039723 0.75355799 0.38998205 -329.97372 0 776700 -329.97372 -329.97372 0.18140369 0.10205365 0.19638885 0.24576857 -329.97372 0 776800 -329.97372 -329.97372 -0.0003918647 0.00058101552 -0.0050304975 0.0032738879 -329.97372 0 776900 -329.97372 -329.97372 -4.034598e-05 -8.9310883e-06 1.0238253e-05 -0.00012234511 -329.97372 0 777000 -329.97372 -329.97372 8.2076378e-06 5.7219631e-06 8.179178e-06 1.0721772e-05 -329.97372 0 777100 -329.97372 -329.97372 4.5579908e-10 -2.4054523e-08 -8.7909102e-09 3.421283e-08 -329.97372 0 777116 -329.97372 -329.97372 1.3365036e-07 1.1372919e-07 1.4366283e-07 1.4355905e-07 -329.97372 0 Loop time of 1.14767 on 1 procs for 798 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964649423 -329.973718754 -329.973718754 Force two-norm initial, final = 1.44434 2.89003e-10 Force max component initial, final = 1.3959 1.78227e-10 Final line search alpha, max atom move = 1 1.78227e-10 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96076 | 0.96076 | 0.96076 | 0.0 | 83.71 Neigh | 0.051231 | 0.051231 | 0.051231 | 0.0 | 4.46 Comm | 0.048255 | 0.048255 | 0.048255 | 0.0 | 4.20 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.08644 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777116 -330.06115 -330.06115 -419.26727 -47.11415 -27.365291 -1183.3224 -330.06115 0 777200 -330.07163 -330.07163 13.48551 10.136399 22.375958 7.9441728 -330.07163 0 777300 -330.07171 -330.07171 -0.52170402 -0.31569536 -1.6620096 0.41259287 -330.07171 0 777400 -330.07171 -330.07171 0.31109245 0.66710071 0.26711258 -0.00093595536 -330.07171 0 777500 -330.07171 -330.07171 0.51123893 0.4145316 0.88443893 0.23474627 -330.07171 0 777600 -330.07171 -330.07171 0.17882098 0.10218532 0.073781226 0.36049638 -330.07171 0 777700 -330.07171 -330.07171 -0.023772842 0.10950381 -0.33660679 0.15578445 -330.07171 0 777800 -330.07171 -330.07171 0.13667598 0.14722845 0.15900091 0.10379856 -330.07171 0 777900 -330.07171 -330.07171 0.0023660433 0.0042338125 0.0041877525 -0.0013234352 -330.07171 0 778000 -330.07171 -330.07171 -4.1638524e-05 -0.00013174358 1.1801483e-05 -4.9734786e-06 -330.07171 0 778100 -330.07171 -330.07171 1.5127623e-08 2.7293314e-08 9.2295355e-08 -7.4205802e-08 -330.07171 0 778116 -330.07171 -330.07171 2.4097998e-07 2.2637989e-07 1.4733561e-07 3.4922445e-07 -330.07171 0 Loop time of 1.62476 on 1 procs for 1000 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.061149051 -330.071709921 -330.071709921 Force two-norm initial, final = 1.52231 5.58565e-10 Force max component initial, final = 1.46801 4.33323e-10 Final line search alpha, max atom move = 1 4.33323e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 85.71 Neigh | 0.080074 | 0.080074 | 0.080074 | 0.0 | 4.93 Comm | 0.049927 | 0.049927 | 0.049927 | 0.0 | 3.07 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.101 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 778116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778116 -330.16396 -330.16396 -423.36493 -68.700456 -7.8207115 -1193.5736 -330.16396 0 778200 -330.17524 -330.17524 10.609151 10.784533 33.320756 -12.277836 -330.17524 0 778300 -330.17538 -330.17538 0.81301462 0.70627423 0.89824648 0.83452315 -330.17538 0 778400 -330.17538 -330.17538 -0.055572689 0.26220647 -0.28817446 -0.14075008 -330.17538 0 778500 -330.17538 -330.17538 0.011343981 0.013723485 0.01197375 0.0083347069 -330.17538 0 778595 -330.17538 -330.17538 -5.1951662e-05 -1.3455888e-05 -3.9119934e-05 -0.00010327916 -330.17538 0 Loop time of 0.832393 on 1 procs for 479 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 = -330.163962698 -330.175382022 -330.175382022 Force two-norm initial, final = 1.53899 1.46073e-07 Force max component initial, final = 1.48016 1.28107e-07 Final line search alpha, max atom move = 1 1.28107e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.639 | 0.639 | 0.639 | 0.0 | 76.77 Neigh | 0.10007 | 0.10007 | 0.10007 | 0.0 | 12.02 Comm | 0.013852 | 0.013852 | 0.013852 | 0.0 | 1.66 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.06 Other | | 0.07893 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 130 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 : 778595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778595 -330.26729 -330.26729 -407.00451 -93.154266 24.010959 -1151.8702 -330.26729 0 778600 -330.27583 -330.27583 -219.52708 -287.58953 -790.79227 419.80056 -330.27583 0 778700 -330.27867 -330.27867 7.0831654 12.981703 49.975852 -41.70806 -330.27867 0 778800 -330.2787 -330.2787 2.2330608 3.3849295 2.7471069 0.56714594 -330.2787 0 778900 -330.2787 -330.2787 0.26720463 0.4299653 0.098091247 0.27355735 -330.2787 0 779000 -330.2787 -330.2787 -0.039485874 0.096172729 -0.19634842 -0.018281934 -330.2787 0 779100 -330.2787 -330.2787 0.072888763 0.04600461 0.09660868 0.076052999 -330.2787 0 779200 -330.2787 -330.2787 -0.00016749259 -0.00029229825 -0.0010360129 0.00082583343 -330.2787 0 779218 -330.2787 -330.2787 0.0021458436 -0.00915918 0.011893725 0.003702986 -330.2787 0 Loop time of 0.773378 on 1 procs for 623 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 = -330.267288385 -330.278699557 -330.278699557 Force two-norm initial, final = 1.4901 1.96851e-05 Force max component initial, final = 1.42793 1.47383e-05 Final line search alpha, max atom move = 1 1.47383e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6069 | 0.6069 | 0.6069 | 0.0 | 78.47 Neigh | 0.060822 | 0.060822 | 0.060822 | 0.0 | 7.86 Comm | 0.043681 | 0.043681 | 0.043681 | 0.0 | 5.65 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.06123 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 779218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779218 -330.36362 -330.36362 -370.16499 -127.81308 63.215399 -1045.8973 -330.36362 0 779300 -330.37374 -330.37374 -11.696761 -14.817848 -13.829918 -6.4425177 -330.37374 0 779400 -330.37388 -330.37388 -0.051753201 -0.19526878 0.051371692 -0.011362511 -330.37388 0 779500 -330.37388 -330.37388 -0.52011132 -0.70484734 -0.40331848 -0.45216815 -330.37388 0 779600 -330.37388 -330.37388 0.0046598128 0.0031901458 0.006537159 0.0042521336 -330.37388 0 779700 -330.37388 -330.37388 4.2205378e-06 -0.00012866491 -3.1426727e-05 0.00017275325 -330.37388 0 779800 -330.37388 -330.37388 2.6041199e-06 1.7581718e-06 3.9516162e-06 2.1025716e-06 -330.37388 0 779900 -330.37388 -330.37388 -3.2413644e-08 -5.3486586e-08 -1.9855472e-08 -2.3898873e-08 -330.37388 0 779903 -330.37388 -330.37388 2.0440945e-08 3.4721252e-08 -5.1228323e-10 2.7113866e-08 -330.37388 0 Loop time of 0.727985 on 1 procs for 685 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 = -330.363622831 -330.373883305 -330.373883305 Force two-norm initial, final = 1.36221 5.76969e-11 Force max component initial, final = 1.29612 4.30077e-11 Final line search alpha, max atom move = 1 4.30077e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58601 | 0.58601 | 0.58601 | 0.0 | 80.50 Neigh | 0.025498 | 0.025498 | 0.025498 | 0.0 | 3.50 Comm | 0.017168 | 0.017168 | 0.017168 | 0.0 | 2.36 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.09852 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 779903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779903 -330.44464 -330.44464 -304.63469 -165.93471 104.46433 -852.43369 -330.44464 0 780000 -330.45227 -330.45227 -0.31648463 -2.434427 5.9551396 -4.4701665 -330.45227 0 780100 -330.45234 -330.45234 0.28405256 1.1845667 0.14555045 -0.47795949 -330.45234 0 780200 -330.45234 -330.45234 3.9724928 3.822969 1.4729957 6.6215138 -330.45234 0 780300 -330.45234 -330.45234 -0.058731592 -0.050846375 -0.0094861022 -0.1158623 -330.45234 0 780400 -330.45234 -330.45234 -0.056174042 -0.074642833 -0.039025298 -0.054853995 -330.45234 0 780500 -330.45234 -330.45234 0.016625504 0.026459349 0.019060877 0.0043562845 -330.45234 0 780502 -330.45234 -330.45234 0.00013563428 -0.0036327425 0.0018605135 0.0021791318 -330.45234 0 Loop time of 0.811006 on 1 procs for 599 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 = -330.444637374 -330.452338021 -330.452338021 Force two-norm initial, final = 1.1291 1.35306e-05 Force max component initial, final = 1.05605 4.49898e-06 Final line search alpha, max atom move = 1 4.49898e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69766 | 0.69766 | 0.69766 | 0.0 | 86.02 Neigh | 0.04129 | 0.04129 | 0.04129 | 0.0 | 5.09 Comm | 0.015846 | 0.015846 | 0.015846 | 0.0 | 1.95 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.07 Other | | 0.05551 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780502 -330.50272 -330.50272 -196.33828 -183.08037 145.38788 -551.32236 -330.50272 0 780600 -330.50655 -330.50655 -5.9799119 -4.8653276 -6.3230196 -6.7513884 -330.50655 0 780700 -330.50657 -330.50657 0.86694368 0.91885819 0.96888236 0.71309048 -330.50657 0 780800 -330.50657 -330.50657 0.19583778 0.32953718 0.14335661 0.11461957 -330.50657 0 780900 -330.50657 -330.50657 -0.0063086701 -0.0047267349 -0.0083650547 -0.0058342206 -330.50657 0 781000 -330.50657 -330.50657 -0.00015981842 -0.00021802828 -0.00025175986 -9.6671197e-06 -330.50657 0 781100 -330.50657 -330.50657 -6.1352037e-06 -6.0594469e-06 -4.5083362e-06 -7.8378279e-06 -330.50657 0 781200 -330.50657 -330.50657 -4.1545678e-07 -3.4783384e-07 3.2046172e-07 -1.2189982e-06 -330.50657 0 781300 -330.50657 -330.50657 -3.4267539e-09 4.0176972e-12 -2.5382153e-09 -7.7460642e-09 -330.50657 0 781325 -330.50657 -330.50657 3.4687642e-09 2.8310813e-09 3.1775166e-09 4.3976946e-09 -330.50657 0 Loop time of 0.879495 on 1 procs for 823 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 = -330.502718807 -330.506567255 -330.506567255 Force two-norm initial, final = 0.771523 9.47995e-12 Force max component initial, final = 0.68284 5.44799e-12 Final line search alpha, max atom move = 1 5.44799e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74314 | 0.74314 | 0.74314 | 0.0 | 84.50 Neigh | 0.027691 | 0.027691 | 0.027691 | 0.0 | 3.15 Comm | 0.032461 | 0.032461 | 0.032461 | 0.0 | 3.69 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.07523 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 781325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781325 -330.53353 -330.53353 -72.568441 -178.80894 181.56557 -220.46195 -330.53353 0 781400 -330.53428 -330.53428 -4.3001354 -1.7488256 -4.3333251 -6.8182554 -330.53428 0 781500 -330.5343 -330.5343 -1.032169 -0.61772328 -2.0062026 -0.47258125 -330.5343 0 781600 -330.5343 -330.5343 -0.66392714 -1.4307803 0.42917979 -0.99018088 -330.5343 0 781700 -330.5343 -330.5343 -0.54902395 -0.71192411 -0.36850772 -0.56664001 -330.5343 0 781800 -330.5343 -330.5343 -0.082335531 -0.27202384 0.027036226 -0.0020189771 -330.5343 0 781900 -330.5343 -330.5343 -0.15101962 -0.11731273 -0.22468104 -0.11106509 -330.5343 0 782000 -330.5343 -330.5343 -0.023985846 -0.017072661 -0.036421093 -0.018463785 -330.5343 0 782100 -330.5343 -330.5343 0.0016196344 -0.026342006 0.034114202 -0.002913292 -330.5343 0 782200 -330.5343 -330.5343 7.1741659e-06 2.5196779e-05 -7.2400889e-05 6.8726608e-05 -330.5343 0 782300 -330.5343 -330.5343 5.1422187e-09 8.4140206e-10 9.6583929e-09 4.9268611e-09 -330.5343 0 782349 -330.5343 -330.5343 -3.0717586e-08 -2.7278488e-08 -3.5831754e-08 -2.9042515e-08 -330.5343 0 Loop time of 1.76669 on 1 procs for 1024 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 = -330.533525518 -330.53430396 -330.53430396 Force two-norm initial, final = 0.427221 6.78374e-11 Force max component initial, final = 0.273002 4.43549e-11 Final line search alpha, max atom move = 1 4.43549e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 85.90 Neigh | 0.045758 | 0.045758 | 0.045758 | 0.0 | 2.59 Comm | 0.054558 | 0.054558 | 0.054558 | 0.0 | 3.09 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.06 Other | | 0.1474 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 782349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782349 -330.53853 -330.53853 -3.1469487 -199.10074 205.92887 -16.268976 -330.53853 0 782400 -330.53863 -330.53863 -1.0439006 0.13266799 -1.3281754 -1.9361943 -330.53863 0 782500 -330.53863 -330.53863 -0.32932817 0.42893274 -0.24718859 -1.1697287 -330.53863 0 782600 -330.53863 -330.53863 -0.2213817 0.63341395 -0.94789203 -0.34966703 -330.53863 0 782700 -330.53863 -330.53863 -0.34716428 -0.35389755 -0.39323103 -0.29436426 -330.53863 0 782792 -330.53863 -330.53863 0.01542577 0.031192419 0.029515368 -0.014430478 -330.53863 0 Loop time of 0.826785 on 1 procs for 443 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.538533957 -330.538631477 -330.538631477 Force two-norm initial, final = 0.355744 6.99483e-05 Force max component initial, final = 0.254987 3.86338e-05 Final line search alpha, max atom move = 1 3.86338e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73167 | 0.73167 | 0.73167 | 0.0 | 88.50 Neigh | 0.011751 | 0.011751 | 0.011751 | 0.0 | 1.42 Comm | 0.012642 | 0.012642 | 0.012642 | 0.0 | 1.53 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.07011 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 782792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782792 -330.52313 -330.52313 59.518315 -217.23341 231.38562 164.40273 -330.52313 0 782800 -330.52346 -330.52346 -0.87159447 4.0945196 6.8768863 -13.586189 -330.52346 0 782900 -330.52353 -330.52353 -2.5530601 0.49802894 -0.013378608 -8.1438307 -330.52353 0 783000 -330.52353 -330.52353 0.57568809 0.78362978 0.83797078 0.10546369 -330.52353 0 783100 -330.52353 -330.52353 -0.51640124 -0.78633102 -0.55233649 -0.21053622 -330.52353 0 783200 -330.52353 -330.52353 0.078675176 0.35504494 -0.016499551 -0.10251986 -330.52353 0 783300 -330.52353 -330.52353 0.0086681607 0.018100014 0.0051205674 0.0027839001 -330.52353 0 783400 -330.52353 -330.52353 0.0022959657 0.0040066568 0.0018439403 0.0010373 -330.52353 0 783500 -330.52353 -330.52353 0.00023380569 -7.4084127e-05 0.00074697922 2.8521982e-05 -330.52353 0 783551 -330.52353 -330.52353 -0.00021155644 -0.0030468836 -0.0028546927 0.005266907 -330.52353 0 Loop time of 0.724241 on 1 procs for 759 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 = -330.523128416 -330.52352696 -330.52352696 Force two-norm initial, final = 0.447619 8.34315e-06 Force max component initial, final = 0.286507 6.52119e-06 Final line search alpha, max atom move = 1 6.52119e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62623 | 0.62623 | 0.62623 | 0.0 | 86.47 Neigh | 0.0087054 | 0.0087054 | 0.0087054 | 0.0 | 1.20 Comm | 0.020077 | 0.020077 | 0.020077 | 0.0 | 2.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.11 Other | | 0.06826 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 783551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783551 -330.49313 -330.49313 116.76943 -219.48764 246.74225 323.05367 -330.49313 0 783600 -330.4942 -330.4942 -7.7707225 -14.472087 -23.915817 15.075737 -330.4942 0 783700 -330.49424 -330.49424 -1.6887011 -1.1683552 -2.4557279 -1.4420201 -330.49424 0 783800 -330.49424 -330.49424 -0.51320654 0.093008707 -1.1528347 -0.47979358 -330.49424 0 783900 -330.49424 -330.49424 -0.26705874 -0.071026211 -0.49237934 -0.23777068 -330.49424 0 784000 -330.49424 -330.49424 -0.0094944417 -0.047730913 -0.054669164 0.073916752 -330.49424 0 784100 -330.49424 -330.49424 3.8078038e-05 0.00030838787 0.00019641979 -0.00039057355 -330.49424 0 784200 -330.49424 -330.49424 7.5301419e-05 3.9733025e-05 -6.5886505e-05 0.00025205774 -330.49424 0 784300 -330.49424 -330.49424 -6.5043963e-07 -7.116301e-07 -6.7227503e-07 -5.6741375e-07 -330.49424 0 784343 -330.49424 -330.49424 -3.2402672e-09 1.3183784e-09 -1.0046355e-08 -9.9282511e-10 -330.49424 0 Loop time of 1.08901 on 1 procs for 792 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 = -330.493134435 -330.494236811 -330.494236811 Force two-norm initial, final = 0.585658 3.06517e-11 Force max component initial, final = 0.400031 1.24384e-11 Final line search alpha, max atom move = 1 1.24384e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92507 | 0.92507 | 0.92507 | 0.0 | 84.95 Neigh | 0.023894 | 0.023894 | 0.023894 | 0.0 | 2.19 Comm | 0.038165 | 0.038165 | 0.038165 | 0.0 | 3.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.08 Other | | 0.1008 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 784343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784343 -330.45536 -330.45536 139.65033 -208.20801 234.62036 392.53863 -330.45536 0 784400 -330.45682 -330.45682 4.7768245 3.5209811 6.1296784 4.6798141 -330.45682 0 784500 -330.45684 -330.45684 1.0379727 -1.6837177 1.26092 3.5367159 -330.45684 0 784600 -330.45684 -330.45684 -0.00231778 0.06475698 0.0075274929 -0.079237813 -330.45684 0 784700 -330.45685 -330.45685 0.011420101 0.019150585 0.013668559 0.0014411608 -330.45685 0 784790 -330.45685 -330.45685 0.00013868342 0.00010550362 0.00013530496 0.00017524166 -330.45685 0 Loop time of 0.806257 on 1 procs for 447 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45536417 -330.456845006 -330.456845006 Force two-norm initial, final = 0.640386 3.15248e-07 Force max component initial, final = 0.486114 2.16988e-07 Final line search alpha, max atom move = 1 2.16988e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66159 | 0.66159 | 0.66159 | 0.0 | 82.06 Neigh | 0.050465 | 0.050465 | 0.050465 | 0.0 | 6.26 Comm | 0.012296 | 0.012296 | 0.012296 | 0.0 | 1.53 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.08135 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 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 : 784790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784790 -330.41563 -330.41563 139.46801 -177.36882 204.212 391.56085 -330.41563 0 784800 -330.41685 -330.41685 127.92703 2.5228599 238.53791 142.72033 -330.41685 0 784900 -330.41704 -330.41704 -0.65126024 -0.11729528 -0.43023582 -1.4062496 -330.41704 0 785000 -330.41704 -330.41704 0.11756833 0.47130219 0.051238602 -0.16983581 -330.41704 0 785100 -330.41704 -330.41704 0.038105192 0.07680428 -0.081060565 0.11857186 -330.41704 0 785200 -330.41704 -330.41704 0.069908384 0.082410992 -0.043641248 0.17095541 -330.41704 0 785300 -330.41704 -330.41704 0.00025462959 -0.00019538609 0.00015295063 0.00080632422 -330.41704 0 785400 -330.41704 -330.41704 -6.0906967e-07 -3.6909654e-07 -5.2606658e-07 -9.3204589e-07 -330.41704 0 785500 -330.41704 -330.41704 2.9590333e-09 -1.221559e-08 -1.2665692e-08 3.3758382e-08 -330.41704 0 785522 -330.41704 -330.41704 -3.5879691e-09 -5.5915496e-09 -7.0869487e-10 -4.4636629e-09 -330.41704 0 Loop time of 1.28827 on 1 procs for 732 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 = -330.415627783 -330.417041247 -330.417041247 Force two-norm initial, final = 0.608356 1.19857e-11 Force max component initial, final = 0.484949 6.92757e-12 Final line search alpha, max atom move = 1 6.92757e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 82.05 Neigh | 0.031452 | 0.031452 | 0.031452 | 0.0 | 2.44 Comm | 0.0357 | 0.0357 | 0.0357 | 0.0 | 2.77 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.07 Other | | 0.1631 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 40 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 : 785522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785522 -330.37858 -330.37858 130.12329 -120.11797 165.05297 345.43488 -330.37858 0 785600 -330.37966 -330.37966 22.448572 29.093874 10.147309 28.104532 -330.37966 0 785700 -330.37966 -330.37966 -1.181005 -3.0637614 -1.0411554 0.56190174 -330.37966 0 785800 -330.37967 -330.37967 -0.07724219 -0.15825447 -0.13955683 0.066084722 -330.37967 0 785900 -330.37967 -330.37967 0.040689101 0.078755758 0.0086573615 0.034654185 -330.37967 0 786000 -330.37967 -330.37967 0.0001347671 -0.00038513092 0.00046481389 0.00032461832 -330.37967 0 786100 -330.37967 -330.37967 4.6503849e-05 0.00068121069 -0.000116788 -0.00042491114 -330.37967 0 786200 -330.37967 -330.37967 2.2154765e-06 -2.0079722e-05 1.4471792e-05 1.225436e-05 -330.37967 0 786300 -330.37967 -330.37967 -7.0556786e-07 -7.3527712e-07 -5.712811e-07 -8.1014536e-07 -330.37967 0 786370 -330.37967 -330.37967 -3.8240953e-09 -2.5470865e-09 -4.7428526e-09 -4.1823466e-09 -330.37967 0 Loop time of 1.29354 on 1 procs for 848 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 = -330.37857898 -330.379665146 -330.379665146 Force two-norm initial, final = 0.514649 9.79897e-12 Force max component initial, final = 0.427863 5.87467e-12 Final line search alpha, max atom move = 1 5.87467e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0868 | 1.0868 | 1.0868 | 0.0 | 84.02 Neigh | 0.066567 | 0.066567 | 0.066567 | 0.0 | 5.15 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 1.76 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.07 Other | | 0.1163 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 786370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786370 -330.34809 -330.34809 115.98468 -43.504004 121.65339 269.80466 -330.34809 0 786400 -330.34874 -330.34874 -1.0736289 -2.3204942 -2.0702439 1.1698514 -330.34874 0 786500 -330.34876 -330.34876 -0.085333129 -0.083652826 -0.046240126 -0.12610644 -330.34876 0 786600 -330.34876 -330.34876 0.16845689 0.10742993 0.20336426 0.19457648 -330.34876 0 786700 -330.34876 -330.34876 0.027845599 -0.015836566 -0.062702194 0.16207556 -330.34876 0 786800 -330.34876 -330.34876 -0.010695383 0.013294207 -0.032336067 -0.013044288 -330.34876 0 786900 -330.34876 -330.34876 5.1487791e-05 -0.052874295 0.05723027 -0.0042015121 -330.34876 0 787000 -330.34876 -330.34876 0.030707139 0.045899312 0.060033863 -0.013811758 -330.34876 0 787020 -330.34876 -330.34876 1.4443304e-05 0.017523753 0.01475617 -0.032236594 -330.34876 0 Loop time of 0.720416 on 1 procs for 650 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 = -330.348089628 -330.348764997 -330.348764997 Force two-norm initial, final = 0.385523 5.12527e-05 Force max component initial, final = 0.334217 3.9931e-05 Final line search alpha, max atom move = 1 3.9931e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59958 | 0.59958 | 0.59958 | 0.0 | 83.23 Neigh | 0.021626 | 0.021626 | 0.021626 | 0.0 | 3.00 Comm | 0.017049 | 0.017049 | 0.017049 | 0.0 | 2.37 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.10 Other | | 0.08126 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 787020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787020 -330.32707 -330.32707 85.255085 13.047268 73.758538 168.95945 -330.32707 0 787100 -330.32736 -330.32736 1.7654594 2.7648299 1.069239 1.4623094 -330.32736 0 787200 -330.32736 -330.32736 0.6365516 -0.42259835 1.3255975 1.0066557 -330.32736 0 787300 -330.32736 -330.32736 0.2011783 -0.16575957 0.34042777 0.42886669 -330.32736 0 787400 -330.32737 -330.32737 -0.0034200541 -0.00092448073 -0.0028937151 -0.0064419663 -330.32737 0 787500 -330.32737 -330.32737 -0.0090114506 -0.010695022 -0.012681744 -0.0036575855 -330.32737 0 787543 -330.32737 -330.32737 0.00055849469 -0.00062814999 0.0025319482 -0.00022831415 -330.32737 0 Loop time of 0.615026 on 1 procs for 523 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.327073536 -330.327365037 -330.327365037 Force two-norm initial, final = 0.239568 3.26619e-06 Force max component initial, final = 0.209315 3.13692e-06 Final line search alpha, max atom move = 1 3.13692e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54089 | 0.54089 | 0.54089 | 0.0 | 87.95 Neigh | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.81 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 2.23 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.08 Other | | 0.04239 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 787543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787543 -330.31702 -330.31702 26.425911 12.811245 20.671462 45.795026 -330.31702 0 787600 -330.31706 -330.31706 0.64223984 -0.33012197 1.1851778 1.0716637 -330.31706 0 787700 -330.31706 -330.31706 0.19209992 0.54558383 -0.055839781 0.086555726 -330.31706 0 787800 -330.31706 -330.31706 0.047888268 -0.013823549 0.087212998 0.070275354 -330.31706 0 787900 -330.31706 -330.31706 -0.00088064979 -0.0010821524 -0.0018674242 0.00030762716 -330.31706 0 788000 -330.31706 -330.31706 7.6660045e-05 0.00038134749 -9.5030045e-05 -5.6337308e-05 -330.31706 0 788100 -330.31706 -330.31706 2.2222434e-05 2.2739143e-05 2.0453897e-05 2.3474262e-05 -330.31706 0 788101 -330.31706 -330.31706 -3.1892265e-07 2.6618112e-06 -8.2060793e-06 4.5875002e-06 -330.31706 0 Loop time of 0.534113 on 1 procs for 558 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 = -330.317018563 -330.317063225 -330.317063225 Force two-norm initial, final = 0.0702624 1.26641e-08 Force max component initial, final = 0.056737 1.01671e-08 Final line search alpha, max atom move = 1 1.01671e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45133 | 0.45133 | 0.45133 | 0.0 | 84.50 Neigh | 0.0079234 | 0.0079234 | 0.0079234 | 0.0 | 1.48 Comm | 0.014083 | 0.014083 | 0.014083 | 0.0 | 2.64 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.06004 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 788101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788101 -330.31826 -330.31826 -47.785195 -22.908793 -34.309597 -86.137195 -330.31826 0 788200 -330.31832 -330.31832 -0.87506834 -0.41793891 -0.76545437 -1.4418117 -330.31832 0 788300 -330.31832 -330.31832 -1.0078876 -0.56238258 -1.0708367 -1.3904434 -330.31832 0 788400 -330.31832 -330.31832 -0.78744246 -1.2210763 -0.70059852 -0.44065254 -330.31832 0 788500 -330.31832 -330.31832 -0.15067594 -0.11376812 -0.14760917 -0.19065053 -330.31832 0 788574 -330.31832 -330.31832 -0.074410822 -0.091935456 -0.10735311 -0.0239439 -330.31832 0 Loop time of 0.420923 on 1 procs for 473 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.318263577 -330.31831728 -330.31831728 Force two-norm initial, final = 0.121198 0.000182075 Force max component initial, final = 0.10672 0.000133 Final line search alpha, max atom move = 1 0.000133 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34115 | 0.34115 | 0.34115 | 0.0 | 81.05 Neigh | 0.0068543 | 0.0068543 | 0.0068543 | 0.0 | 1.63 Comm | 0.011279 | 0.011279 | 0.011279 | 0.0 | 2.68 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.11 Other | | 0.06111 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788574 -330.33062 -330.33062 -109.64961 -34.840218 -86.131419 -207.97719 -330.33062 0 788600 -330.33092 -330.33092 3.6609627 3.9157797 2.8415282 4.22558 -330.33092 0 788700 -330.33095 -330.33095 -0.27995927 -0.38971328 -0.15493409 -0.29523043 -330.33095 0 788800 -330.33095 -330.33095 -0.13182206 -0.093446596 -0.16903999 -0.13297959 -330.33095 0 788900 -330.33095 -330.33095 -0.15389411 0.063963817 -0.39739454 -0.1282516 -330.33095 0 789000 -330.33095 -330.33095 -0.82339966 -1.0111877 -0.45778322 -1.001228 -330.33095 0 789100 -330.33095 -330.33095 -0.015116853 -0.032073903 -0.034707333 0.021430678 -330.33095 0 789200 -330.33095 -330.33095 -0.10495692 0.022379925 -0.34928127 0.01203059 -330.33095 0 789300 -330.33095 -330.33095 -0.0013481351 -0.012917311 0.01576911 -0.0068962044 -330.33095 0 789400 -330.33095 -330.33095 0.00086933301 0.0016405771 0.0012401655 -0.00027274357 -330.33095 0 789500 -330.33095 -330.33095 -1.3040044e-05 0.00022550534 -0.00021722119 -4.7404278e-05 -330.33095 0 789600 -330.33095 -330.33095 -2.5720054e-05 -2.7679247e-05 -2.7118795e-05 -2.236212e-05 -330.33095 0 789700 -330.33095 -330.33095 2.4045786e-09 2.4224592e-08 -1.0200991e-07 8.4999057e-08 -330.33095 0 789702 -330.33095 -330.33095 -2.057818e-08 -2.1154977e-08 -1.8368745e-08 -2.2210819e-08 -330.33095 0 Loop time of 1.54374 on 1 procs for 1128 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 = -330.33062205 -330.330947452 -330.330947452 Force two-norm initial, final = 0.290126 5.07332e-11 Force max component initial, final = 0.257665 2.75172e-11 Final line search alpha, max atom move = 1 2.75172e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 86.40 Neigh | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.96 Comm | 0.041689 | 0.041689 | 0.041689 | 0.0 | 2.70 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.07 Other | | 0.1522 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 789702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789702 -330.35307 -330.35307 -144.10136 8.0712809 -131.51151 -308.86385 -330.35307 0 789800 -330.35381 -330.35381 -0.18092292 0.23460156 0.036879114 -0.81424943 -330.35381 0 789900 -330.35382 -330.35382 -0.13839768 -0.019411558 -0.23177401 -0.16400747 -330.35382 0 790000 -330.35382 -330.35382 -0.11619871 -0.21491994 0.18904081 -0.32271701 -330.35382 0 790100 -330.35382 -330.35382 0.0040157595 0.20645876 0.093913054 -0.28832454 -330.35382 0 790200 -330.35382 -330.35382 -0.0020739685 -0.022535912 -0.039382272 0.055696278 -330.35382 0 790300 -330.35382 -330.35382 -0.14010502 -0.16351338 -0.21742178 -0.039379909 -330.35382 0 790400 -330.35382 -330.35382 0.11684733 0.16419917 0.12036919 0.065973635 -330.35382 0 790500 -330.35382 -330.35382 0.00019327307 0.00025593293 0.00072162367 -0.00039773739 -330.35382 0 790600 -330.35382 -330.35382 2.2808917e-06 1.1371603e-05 -1.2032687e-05 7.5037596e-06 -330.35382 0 790700 -330.35382 -330.35382 1.0112887e-06 -3.0973652e-07 1.0992538e-06 2.2443488e-06 -330.35382 0 790725 -330.35382 -330.35382 -1.4413315e-08 -6.3023868e-09 -1.6175954e-08 -2.0761605e-08 -330.35382 0 Loop time of 1.49725 on 1 procs for 1023 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 = -330.353065482 -330.353816295 -330.353816295 Force two-norm initial, final = 0.428325 5.51152e-11 Force max component initial, final = 0.382618 2.57203e-11 Final line search alpha, max atom move = 1 2.57203e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2703 | 1.2703 | 1.2703 | 0.0 | 84.84 Neigh | 0.05473 | 0.05473 | 0.05473 | 0.0 | 3.66 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 1.66 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.07 Other | | 0.1462 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 790725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790725 -330.38329 -330.38329 -161.45193 77.344949 -171.93611 -389.76463 -330.38329 0 790800 -330.38448 -330.38448 -3.9367162 10.531279 -27.186179 4.8447516 -330.38448 0 790900 -330.38452 -330.38452 0.080683471 -0.848784 -0.98798226 2.0788167 -330.38452 0 791000 -330.38452 -330.38452 0.082096138 -0.37418954 0.13300824 0.48746971 -330.38452 0 791100 -330.38452 -330.38452 0.10747352 -0.38434279 -0.32013389 1.0268972 -330.38452 0 791200 -330.38452 -330.38452 -0.29973012 -0.10531299 -0.28270846 -0.51116892 -330.38452 0 791300 -330.38452 -330.38452 -0.058903749 0.05766875 -0.069134054 -0.16524595 -330.38452 0 791400 -330.38452 -330.38452 -0.022958465 0.059634904 -0.035712963 -0.092797337 -330.38452 0 791500 -330.38452 -330.38452 0.0019010593 -0.0050746481 -0.0018353034 0.012613129 -330.38452 0 791536 -330.38452 -330.38452 -5.8406781e-05 0.00014101965 -0.00023527258 -8.0967404e-05 -330.38452 0 Loop time of 0.725357 on 1 procs for 811 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 = -330.383285472 -330.384522599 -330.384522599 Force two-norm initial, final = 0.551488 4.38045e-07 Force max component initial, final = 0.482778 2.91395e-07 Final line search alpha, max atom move = 1 2.91395e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60054 | 0.60054 | 0.60054 | 0.0 | 82.79 Neigh | 0.033395 | 0.033395 | 0.033395 | 0.0 | 4.60 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.71 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.07088 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 791536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791536 -330.41807 -330.41807 -175.31256 132.31455 -209.02382 -449.2284 -330.41807 0 791600 -330.41973 -330.41973 -15.622843 -12.631409 -19.151394 -15.085727 -330.41973 0 791700 -330.41977 -330.41977 -0.44533204 0.48620896 -0.50111734 -1.3210877 -330.41977 0 791800 -330.41977 -330.41977 0.27775293 -0.82176958 0.22798008 1.4270483 -330.41977 0 791900 -330.41977 -330.41977 -0.021163479 -0.020064864 -0.024344391 -0.019081182 -330.41977 0 792000 -330.41977 -330.41977 0.00020435394 -0.00017432983 0.00013922336 0.00064816828 -330.41977 0 792100 -330.41977 -330.41977 -2.047088e-06 -1.0262736e-06 -4.1773299e-06 -9.3766031e-07 -330.41977 0 792175 -330.41977 -330.41977 1.0989279e-08 1.7468972e-07 -1.1677784e-07 -2.4944043e-08 -330.41977 0 Loop time of 0.683864 on 1 procs for 639 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 = -330.41807268 -330.419769787 -330.419769787 Force two-norm initial, final = 0.651797 2.91979e-10 Force max component initial, final = 0.556357 2.16264e-10 Final line search alpha, max atom move = 1 2.16264e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56596 | 0.56596 | 0.56596 | 0.0 | 82.76 Neigh | 0.026791 | 0.026791 | 0.026791 | 0.0 | 3.92 Comm | 0.028497 | 0.028497 | 0.028497 | 0.0 | 4.17 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.0619 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 792175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792175 -330.45353 -330.45353 -181.13731 165.81075 -240.47113 -468.75156 -330.45353 0 792200 -330.45517 -330.45517 11.106224 18.731557 -7.109137 21.696252 -330.45517 0 792300 -330.45544 -330.45544 -0.57175573 -0.043030386 -2.2721526 0.59991577 -330.45544 0 792400 -330.45546 -330.45546 0.08529415 -1.2215626 0.14528981 1.3321553 -330.45546 0 792500 -330.45546 -330.45546 0.14197475 -0.91075056 1.0082869 0.32838791 -330.45546 0 792600 -330.45546 -330.45546 -0.42327477 -0.57761555 -0.482987 -0.20922177 -330.45546 0 792700 -330.45546 -330.45546 0.10392743 -0.21107411 0.27872785 0.24412855 -330.45546 0 792800 -330.45546 -330.45546 -0.12098866 0.11232268 -0.1491213 -0.32616737 -330.45546 0 792900 -330.45546 -330.45546 -0.058115921 -0.17031018 0.076685695 -0.080723272 -330.45546 0 793000 -330.45546 -330.45546 1.7767444e-05 0.00024292702 -8.0681829e-05 -0.00010894286 -330.45546 0 793100 -330.45546 -330.45546 -1.5547624e-08 5.3520065e-07 -1.14612e-06 5.6427647e-07 -330.45546 0 793200 -330.45546 -330.45546 1.0668271e-08 -1.843377e-08 7.6803253e-08 -2.636467e-08 -330.45546 0 793238 -330.45546 -330.45546 2.4442236e-09 2.562521e-09 3.2675584e-09 1.5025914e-09 -330.45546 0 Loop time of 1.18434 on 1 procs for 1063 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 = -330.453527168 -330.455457008 -330.455457008 Force two-norm initial, final = 0.70044 5.95632e-12 Force max component initial, final = 0.580449 4.04611e-12 Final line search alpha, max atom move = 1 4.04611e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99943 | 0.99943 | 0.99943 | 0.0 | 84.39 Neigh | 0.032508 | 0.032508 | 0.032508 | 0.0 | 2.74 Comm | 0.049481 | 0.049481 | 0.049481 | 0.0 | 4.18 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.08 Other | | 0.1017 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 793238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793238 -330.48445 -330.48445 -161.67487 189.8953 -259.70163 -415.21829 -330.48445 0 793300 -330.48604 -330.48604 17.123481 33.173481 2.9042142 15.292749 -330.48604 0 793400 -330.48609 -330.48609 0.14844361 0.42592837 1.9828164 -1.9634139 -330.48609 0 793500 -330.48609 -330.48609 1.482491 2.1843512 1.2240795 1.0390422 -330.48609 0 793600 -330.48609 -330.48609 1.303474 0.78629016 1.6050652 1.5190665 -330.48609 0 793700 -330.48609 -330.48609 0.020991783 0.021937116 0.015029788 0.026008444 -330.48609 0 793709 -330.48609 -330.48609 -0.01771286 -0.010557433 -0.021893131 -0.020688015 -330.48609 0 Loop time of 0.846166 on 1 procs for 471 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 = -330.484446125 -330.486094582 -330.486094582 Force two-norm initial, final = 0.664102 4.16095e-05 Force max component initial, final = 0.514077 2.71071e-05 Final line search alpha, max atom move = 1 2.71071e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67716 | 0.67716 | 0.67716 | 0.0 | 80.03 Neigh | 0.081707 | 0.081707 | 0.081707 | 0.0 | 9.66 Comm | 0.014189 | 0.014189 | 0.014189 | 0.0 | 1.68 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.06 Other | | 0.07253 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 793709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793709 -330.50383 -330.50383 -101.5008 212.39527 -258.30251 -258.59517 -330.50383 0 793800 -330.50462 -330.50462 2.1000926 2.1455169 2.0513605 2.1034002 -330.50462 0 793900 -330.50463 -330.50463 -2.379503 -6.6130479 -0.59748759 0.072026565 -330.50463 0 794000 -330.50463 -330.50463 -0.03240124 -0.15020111 -0.016724405 0.069721799 -330.50463 0 794100 -330.50463 -330.50463 -0.0016939 -0.0056419895 -0.0074823241 0.0080426135 -330.50463 0 794200 -330.50463 -330.50463 -1.9575726e-05 -2.8702955e-05 1.0666962e-05 -4.0691185e-05 -330.50463 0 794300 -330.50463 -330.50463 -1.4738853e-08 -1.8220745e-08 1.3412917e-09 -2.7337105e-08 -330.50463 0 794379 -330.50463 -330.50463 4.0772648e-08 3.587151e-08 5.1723328e-08 3.4723106e-08 -330.50463 0 Loop time of 0.723715 on 1 procs for 670 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 = -330.503828047 -330.504630339 -330.504630339 Force two-norm initial, final = 0.530632 8.98631e-11 Force max component initial, final = 0.320116 6.40394e-11 Final line search alpha, max atom move = 1 6.40394e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60546 | 0.60546 | 0.60546 | 0.0 | 83.66 Neigh | 0.026828 | 0.026828 | 0.026828 | 0.0 | 3.71 Comm | 0.017489 | 0.017489 | 0.017489 | 0.0 | 2.42 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.09 Other | | 0.07315 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 794379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794379 -330.50405 -330.50405 -5.4547614 229.63728 -235.01641 -10.985149 -330.50405 0 794400 -330.50421 -330.50421 -1.3193777 -3.3355221 9.1683241 -9.7909352 -330.50421 0 794500 -330.50422 -330.50422 1.670534 1.8478645 -0.13310373 3.2968413 -330.50422 0 794600 -330.50422 -330.50422 0.35051765 0.21971751 -0.21705817 1.0488936 -330.50422 0 794700 -330.50422 -330.50422 0.31142484 -0.12758857 0.50400718 0.55785591 -330.50422 0 794800 -330.50422 -330.50422 -0.071439755 -0.08188021 -0.072564693 -0.059874362 -330.50422 0 794900 -330.50422 -330.50422 -0.01217198 -0.028708197 -0.017228201 0.0094204597 -330.50422 0 794984 -330.50422 -330.50422 0.0015180354 0.0018913968 0.0014978049 0.0011649045 -330.50422 0 Loop time of 0.747498 on 1 procs for 605 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504052125 -330.504218872 -330.504218872 Force two-norm initial, final = 0.407831 4.84528e-06 Force max component initial, final = 0.290899 2.34036e-06 Final line search alpha, max atom move = 1 2.34036e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63166 | 0.63166 | 0.63166 | 0.0 | 84.50 Neigh | 0.0095711 | 0.0095711 | 0.0095711 | 0.0 | 1.28 Comm | 0.02879 | 0.02879 | 0.02879 | 0.0 | 3.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.08 Other | | 0.0768 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 794984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794984 -330.47888 -330.47888 143.24306 271.69485 -204.83292 362.86725 -330.47888 0 795000 -330.48002 -330.48002 8.5213888 -5.6011046 32.202809 -1.0375377 -330.48002 0 795100 -330.4802 -330.4802 8.1850747 4.7099987 5.5808542 14.264371 -330.4802 0 795200 -330.4802 -330.4802 0.4225175 0.35372981 0.43867004 0.47515264 -330.4802 0 795300 -330.4802 -330.4802 0.3100536 0.98514487 -0.32372533 0.26874126 -330.4802 0 795400 -330.4802 -330.4802 0.13434116 0.29400047 0.18479763 -0.075774628 -330.4802 0 795500 -330.4802 -330.4802 0.11367938 0.055003333 0.28310151 0.0029332872 -330.4802 0 795600 -330.4802 -330.4802 0.52474114 0.2911292 0.28976731 0.99332689 -330.4802 0 795700 -330.4802 -330.4802 0.032462943 0.033631758 0.25092817 -0.1871711 -330.4802 0 795800 -330.4802 -330.4802 0.0029982231 -0.0022502376 0.015750706 -0.0045057991 -330.4802 0 795900 -330.4802 -330.4802 0.0040230914 -0.0035431016 0.040912026 -0.02529965 -330.4802 0 796000 -330.4802 -330.4802 0.00060929357 4.5032124e-05 0.002761037 -0.00097818839 -330.4802 0 796087 -330.4802 -330.4802 -1.603974e-05 6.9977025e-06 -3.7413161e-05 -1.7703761e-05 -330.4802 0 Loop time of 1.25019 on 1 procs for 1103 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478882935 -330.480202403 -330.480202403 Force two-norm initial, final = 0.629126 1.29666e-07 Force max component initial, final = 0.449148 4.63307e-08 Final line search alpha, max atom move = 1 4.63307e-08 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 86.80 Neigh | 0.021905 | 0.021905 | 0.021905 | 0.0 | 1.75 Comm | 0.05276 | 0.05276 | 0.05276 | 0.0 | 4.22 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.08 Other | | 0.08922 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796087 -330.42343 -330.42343 359.93806 339.49431 -167.20294 907.52281 -330.42343 0 796100 -330.4287 -330.4287 -50.634146 -6.861039 -58.117276 -86.924124 -330.4287 0 796200 -330.42962 -330.42962 10.346193 0.10947253 23.410184 7.5189218 -330.42962 0 796300 -330.42964 -330.42964 6.246926 6.7002683 7.248326 4.7921838 -330.42964 0 796400 -330.42964 -330.42964 -0.27392845 -0.44883541 -0.63738298 0.26443303 -330.42964 0 796500 -330.42964 -330.42964 0.095244302 0.24867597 -0.083283284 0.12034022 -330.42964 0 796600 -330.42964 -330.42964 0.0046334189 0.0050542354 0.0050141332 0.003831888 -330.42964 0 796649 -330.42964 -330.42964 -5.1784741e-05 -1.7761428e-05 -0.00057273718 0.00043514438 -330.42964 0 Loop time of 0.724206 on 1 procs for 562 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 = -330.423434402 -330.429638597 -330.429638597 Force two-norm initial, final = 1.2571 9.18656e-07 Force max component initial, final = 1.12344 7.09428e-07 Final line search alpha, max atom move = 1 7.09428e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57729 | 0.57729 | 0.57729 | 0.0 | 79.71 Neigh | 0.045281 | 0.045281 | 0.045281 | 0.0 | 6.25 Comm | 0.030626 | 0.030626 | 0.030626 | 0.0 | 4.23 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.07 Other | | 0.07038 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 796649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796649 -330.34481 -330.34481 479.07344 303.97222 -121.30891 1254.557 -330.34481 0 796700 -330.35534 -330.35534 -19.114167 -59.059297 -12.403416 14.120213 -330.35534 0 796800 -330.3557 -330.3557 0.63515462 1.9888609 0.11722876 -0.20062583 -330.3557 0 796900 -330.3557 -330.3557 -0.6867234 -1.587703 -0.067538447 -0.40492874 -330.3557 0 797000 -330.3557 -330.3557 -0.21861889 -0.33889094 -0.12401416 -0.19295158 -330.3557 0 797100 -330.3557 -330.3557 -0.0770241 0.11431281 -0.16677489 -0.17861023 -330.3557 0 797200 -330.3557 -330.3557 -0.0006957792 0.00049873154 -0.0026960894 0.00011002021 -330.3557 0 797300 -330.3557 -330.3557 4.3283143e-07 1.6434558e-05 -2.4661189e-05 9.5251259e-06 -330.3557 0 797400 -330.3557 -330.3557 1.2916723e-07 -2.0744203e-07 -3.2512397e-07 9.200677e-07 -330.3557 0 797462 -330.3557 -330.3557 -1.7178319e-09 4.1869582e-09 3.3907265e-09 -1.273118e-08 -330.3557 0 Loop time of 0.763577 on 1 procs for 813 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344805283 -330.355702214 -330.355702214 Force two-norm initial, final = 1.66343 2.60058e-11 Force max component initial, final = 1.55344 1.57591e-11 Final line search alpha, max atom move = 1 1.57591e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66365 | 0.66365 | 0.66365 | 0.0 | 86.91 Neigh | 0.026792 | 0.026792 | 0.026792 | 0.0 | 3.51 Comm | 0.018421 | 0.018421 | 0.018421 | 0.0 | 2.41 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.05385 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 797462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797462 -330.25251 -330.25251 522.22547 222.33633 -75.55379 1419.8939 -330.25251 0 797500 -330.26547 -330.26547 -23.679124 -61.546442 42.643324 -52.134255 -330.26547 0 797600 -330.26591 -330.26591 -3.884203 -7.0461685 -0.22418489 -4.3822556 -330.26591 0 797700 -330.26592 -330.26592 -2.2123263 -3.5402643 -1.3439144 -1.7528002 -330.26592 0 797800 -330.26592 -330.26592 0.43592675 0.51359453 0.016652051 0.77753367 -330.26592 0 797900 -330.26592 -330.26592 0.0097752008 -0.013248232 0.031629974 0.01094386 -330.26592 0 798000 -330.26592 -330.26592 0.036714543 -0.014008146 0.08188253 0.042269246 -330.26592 0 798100 -330.26592 -330.26592 -0.18560846 -0.29319322 -0.076793257 -0.18683891 -330.26592 0 798119 -330.26592 -330.26592 0.013695261 -0.060851432 0.048971608 0.052965607 -330.26592 0 Loop time of 0.797678 on 1 procs for 657 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 = -330.25251417 -330.265915569 -330.265915569 Force two-norm initial, final = 1.84991 0.000128497 Force max component initial, final = 1.75875 7.54148e-05 Final line search alpha, max atom move = 1 7.54148e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6587 | 0.6587 | 0.6587 | 0.0 | 82.58 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 3.67 Comm | 0.016328 | 0.016328 | 0.016328 | 0.0 | 2.05 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Other | | 0.0926 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 798119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798119 -330.15409 -330.15409 534.01904 148.41291 -32.276579 1485.9208 -330.15409 0 798200 -330.16811 -330.16811 -19.917231 -48.127939 10.723909 -22.347663 -330.16811 0 798300 -330.16828 -330.16828 -0.27093678 1.5549034 -1.5971632 -0.77055058 -330.16828 0 798400 -330.16829 -330.16829 -1.2454861 -2.0414427 -0.033470775 -1.6615448 -330.16829 0 798500 -330.16829 -330.16829 0.028874068 0.051092338 0.056913817 -0.02138395 -330.16829 0 798600 -330.16829 -330.16829 0.22637619 0.11989615 0.22346076 0.33577165 -330.16829 0 798700 -330.16829 -330.16829 0.0038558428 0.013380993 0.020825771 -0.022639236 -330.16829 0 798800 -330.16829 -330.16829 0.01908682 0.017195188 0.019960263 0.020105008 -330.16829 0 798900 -330.16829 -330.16829 -9.4048909e-05 -4.2392688e-05 -6.1038068e-05 -0.00017871597 -330.16829 0 798940 -330.16829 -330.16829 2.7828075e-06 -3.3506613e-06 -1.0719665e-05 2.2418749e-05 -330.16829 0 Loop time of 1.07771 on 1 procs for 821 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 = -330.154088265 -330.168285568 -330.168285568 Force two-norm initial, final = 1.92112 1.52614e-07 Force max component initial, final = 1.8412 3.78068e-08 Final line search alpha, max atom move = 1 3.78068e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87873 | 0.87873 | 0.87873 | 0.0 | 81.54 Neigh | 0.039841 | 0.039841 | 0.039841 | 0.0 | 3.70 Comm | 0.03181 | 0.03181 | 0.03181 | 0.0 | 2.95 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.1264 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798940 -330.05628 -330.05628 530.0761 97.706766 4.5793132 1487.9422 -330.05628 0 799000 -330.06971 -330.06971 -10.01057 -5.8706242 21.035323 -45.196408 -330.06971 0 799100 -330.07003 -330.07003 -1.0541882 -6.7820493 1.0995857 2.5198989 -330.07003 0 799200 -330.07004 -330.07004 0.63321193 0.85465524 -0.08070843 1.125689 -330.07004 0 799300 -330.07004 -330.07004 0.71402109 0.13972321 0.71825556 1.2840845 -330.07004 0 799400 -330.07004 -330.07004 0.15471229 -0.02992866 0.25059317 0.24347237 -330.07004 0 799500 -330.07004 -330.07004 0.013290213 0.020040686 0.004064293 0.015765661 -330.07004 0 799600 -330.07004 -330.07004 -0.00027807787 -0.0038033444 0.0014815934 0.0014875174 -330.07004 0 799700 -330.07004 -330.07004 0.0018070961 0.0019576855 0.0016233728 0.0018402301 -330.07004 0 799800 -330.07004 -330.07004 7.8844677e-08 -1.5584661e-08 1.9174604e-07 6.0372648e-08 -330.07004 0 799851 -330.07004 -330.07004 -9.0384321e-09 7.6987608e-09 -4.0217518e-08 5.4034612e-09 -330.07004 0 Loop time of 0.97524 on 1 procs for 911 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 = -330.056277639 -330.070037058 -330.070037058 Force two-norm initial, final = 1.91735 8.32782e-11 Force max component initial, final = 1.84441 4.98729e-11 Final line search alpha, max atom move = 1 4.98729e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80189 | 0.80189 | 0.80189 | 0.0 | 82.22 Neigh | 0.044516 | 0.044516 | 0.044516 | 0.0 | 4.56 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 2.19 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.09 Other | | 0.1065 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799851 -329.96433 -329.96433 507.86834 60.483864 28.921741 1434.1994 -329.96433 0 799900 -329.97631 -329.97631 -8.785165 -26.01609 -2.391899 2.0524937 -329.97631 0 800000 -329.97669 -329.97669 0.9401244 -12.164324 6.2103317 8.7743655 -329.97669 0 800100 -329.9767 -329.9767 -0.13853798 0.1208856 -0.58833899 0.051839449 -329.9767 0 800200 -329.9767 -329.9767 -0.3253608 -0.65905694 -0.31104101 -0.0059844454 -329.9767 0 800300 -329.9767 -329.9767 -0.002444323 0.015124603 -0.0011098906 -0.021347682 -329.9767 0 800400 -329.9767 -329.9767 -8.7969013e-06 -1.3431915e-05 -7.3289444e-05 6.0330656e-05 -329.9767 0 800500 -329.9767 -329.9767 -1.9251562e-07 1.2517011e-06 4.3969508e-07 -2.2689431e-06 -329.9767 0 800600 -329.9767 -329.9767 2.1869173e-07 2.5592402e-07 1.6521097e-07 2.3494018e-07 -329.9767 0 800604 -329.9767 -329.9767 5.2546042e-08 -1.2620384e-07 -4.2320519e-08 3.2616249e-07 -329.9767 0 Loop time of 0.709297 on 1 procs for 753 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 = -329.964332078 -329.976697845 -329.976697845 Force two-norm initial, final = 1.845 4.47143e-10 Force max component initial, final = 1.7785 4.04384e-10 Final line search alpha, max atom move = 1 4.04384e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5828 | 0.5828 | 0.5828 | 0.0 | 82.17 Neigh | 0.031392 | 0.031392 | 0.031392 | 0.0 | 4.43 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 2.53 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.09 Other | | 0.07633 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 800604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800604 -329.88119 -329.88119 463.93905 23.127801 38.572984 1330.1164 -329.88119 0 800700 -329.8915 -329.8915 0.62586671 6.8014217 6.1022634 -11.026085 -329.8915 0 800800 -329.89153 -329.89153 0.24242942 0.55552491 0.40520676 -0.23344342 -329.89153 0 800900 -329.89153 -329.89153 1.0477341 -0.35096263 2.4920343 1.0021305 -329.89153 0 801000 -329.89153 -329.89153 -0.13772765 -0.098315964 -0.17159361 -0.14327339 -329.89153 0 801100 -329.89153 -329.89153 -0.0056077261 0.0079249649 -0.033338352 0.0085902089 -329.89153 0 801200 -329.89153 -329.89153 -0.00047934593 0.00074918642 -0.00019351525 -0.001993709 -329.89153 0 801300 -329.89153 -329.89153 -1.9581874e-06 -5.0098246e-06 -6.2908648e-06 5.4261271e-06 -329.89153 0 801400 -329.89153 -329.89153 -1.3951698e-08 -1.3391185e-08 -2.6713228e-08 -1.7506796e-09 -329.89153 0 801462 -329.89153 -329.89153 -2.3756647e-09 -1.0371178e-09 -8.8845118e-09 2.7946356e-09 -329.89153 0 Loop time of 0.700254 on 1 procs for 858 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 = -329.881187938 -329.891532349 -329.891532349 Force two-norm initial, final = 1.7093 1.32339e-11 Force max component initial, final = 1.65008 1.10255e-11 Final line search alpha, max atom move = 1 1.10255e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58084 | 0.58084 | 0.58084 | 0.0 | 82.95 Neigh | 0.035352 | 0.035352 | 0.035352 | 0.0 | 5.05 Comm | 0.021088 | 0.021088 | 0.021088 | 0.0 | 3.01 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.11 Other | | 0.06203 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 99 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 : 801462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801462 -329.88481 -329.88481 35.815281 13.651523 -14.086222 107.88054 -329.88481 0 801500 -329.88487 -329.88487 -0.77967215 -1.046076 -4.3178945 3.024954 -329.88487 0 801600 -329.88487 -329.88487 0.02999619 -0.051567849 0.11101671 0.030539705 -329.88487 0 801700 -329.88487 -329.88487 -0.029438603 -0.0260068 -0.014033931 -0.048275077 -329.88487 0 801800 -329.88487 -329.88487 -0.017326736 -0.030544305 -0.009812463 -0.01162344 -329.88487 0 801900 -329.88487 -329.88487 6.5464227e-05 6.3127496e-05 9.9263735e-05 3.4001448e-05 -329.88487 0 801959 -329.88487 -329.88487 3.4706533e-05 8.7274181e-05 3.258322e-05 -1.5737802e-05 -329.88487 0 Loop time of 0.597126 on 1 procs for 497 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 = -329.884805725 -329.884872917 -329.884872917 Force two-norm initial, final = 0.140074 1.18219e-07 Force max component initial, final = 0.133881 1.08311e-07 Final line search alpha, max atom move = 1 1.08311e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53229 | 0.53229 | 0.53229 | 0.0 | 89.14 Neigh | 0.0079701 | 0.0079701 | 0.0079701 | 0.0 | 1.33 Comm | 0.023048 | 0.023048 | 0.023048 | 0.0 | 3.86 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.07 Other | | 0.03329 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 801959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801959 -329.80101 -329.80101 402.33054 -16.616949 32.548024 1191.0605 -329.80101 0 802000 -329.80883 -329.80883 -2.7367025 -8.5484345 -3.7566527 4.0949798 -329.80883 0 802100 -329.8091 -329.8091 0.33462158 21.903652 -11.620732 -9.279056 -329.8091 0 802200 -329.80911 -329.80911 -0.0097638056 -0.71423103 0.60319111 0.081748505 -329.80911 0 802300 -329.80911 -329.80911 0.082483355 -0.019090972 -0.094359265 0.3609003 -329.80911 0 802400 -329.80911 -329.80911 -0.00016925717 0.0018168677 0.00030017027 -0.0026248094 -329.80911 0 802500 -329.80911 -329.80911 -0.00010444598 -0.00015965551 -5.1433552e-05 -0.00010224887 -329.80911 0 802573 -329.80911 -329.80911 1.0334935e-06 1.0664084e-06 1.1819369e-06 8.5213501e-07 -329.80911 0 Loop time of 0.952441 on 1 procs for 614 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 = -329.80101085 -329.809107441 -329.809107441 Force two-norm initial, final = 1.52984 2.42439e-09 Force max component initial, final = 1.47816 1.46727e-09 Final line search alpha, max atom move = 1 1.46727e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79969 | 0.79969 | 0.79969 | 0.0 | 83.96 Neigh | 0.066412 | 0.066412 | 0.066412 | 0.0 | 6.97 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 2.89 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.06 Other | | 0.05816 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 802573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802573 -329.73692 -329.73692 337.70381 -47.606203 30.373756 1030.3439 -329.73692 0 802600 -329.74262 -329.74262 111.25635 26.139903 174.52163 133.10752 -329.74262 0 802700 -329.74289 -329.74289 -1.5605456 -1.1479659 -1.3864312 -2.1472397 -329.74289 0 802800 -329.74291 -329.74291 2.066224 0.41421702 1.6426577 4.1417975 -329.74291 0 802900 -329.74291 -329.74291 0.037533733 0.032651292 0.027015601 0.052934305 -329.74291 0 803000 -329.74291 -329.74291 0.00010491124 -9.6784942e-05 0.00029455252 0.00011696614 -329.74291 0 803100 -329.74291 -329.74291 9.8235942e-08 2.1780815e-07 7.8733055e-08 -1.8333745e-09 -329.74291 0 803200 -329.74291 -329.74291 9.7489636e-08 1.3991191e-07 5.4920224e-08 9.7636777e-08 -329.74291 0 803273 -329.74291 -329.74291 3.7684728e-09 1.3552837e-09 1.887319e-09 8.0628158e-09 -329.74291 0 Loop time of 0.87227 on 1 procs for 700 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 = -329.73692206 -329.742906606 -329.742906606 Force two-norm initial, final = 1.32436 1.15483e-11 Force max component initial, final = 1.27912 1.00085e-11 Final line search alpha, max atom move = 1 1.00085e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72277 | 0.72277 | 0.72277 | 0.0 | 82.86 Neigh | 0.037711 | 0.037711 | 0.037711 | 0.0 | 4.32 Comm | 0.017101 | 0.017101 | 0.017101 | 0.0 | 1.96 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.07 Other | | 0.0939 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803273 -329.68214 -329.68214 278.63404 -59.200903 31.397983 863.70505 -329.68214 0 803300 -329.68613 -329.68613 -58.262464 -131.70523 38.552097 -81.634257 -329.68613 0 803400 -329.68633 -329.68633 1.7394842 1.6404565 1.8019914 1.7760048 -329.68633 0 803500 -329.68633 -329.68633 -0.064975081 -0.45646065 0.39185148 -0.13031607 -329.68633 0 803600 -329.68633 -329.68633 0.0015026663 0.0085756813 -0.0068160306 0.0027483482 -329.68633 0 803700 -329.68633 -329.68633 4.914708e-05 3.48188e-05 0.000259832 -0.00014720956 -329.68633 0 803729 -329.68633 -329.68633 -4.1713297e-05 -1.3397877e-05 -7.0935563e-05 -4.0806451e-05 -329.68633 0 Loop time of 0.456754 on 1 procs for 456 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 = -329.68214236 -329.686328442 -329.686328442 Force two-norm initial, final = 1.11159 2.19179e-07 Force max component initial, final = 1.07255 8.81044e-08 Final line search alpha, max atom move = 1 8.81044e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37548 | 0.37548 | 0.37548 | 0.0 | 82.21 Neigh | 0.029444 | 0.029444 | 0.029444 | 0.0 | 6.45 Comm | 0.012949 | 0.012949 | 0.012949 | 0.0 | 2.84 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.10 Other | | 0.0383 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803729 -329.6369 -329.6369 224.73446 -53.349539 32.547118 695.00581 -329.6369 0 803800 -329.63958 -329.63958 1.3753408 2.0557777 -15.290351 17.360595 -329.63958 0 803900 -329.63962 -329.63962 -0.2582455 -2.0730325 1.2841766 0.014119418 -329.63962 0 804000 -329.63962 -329.63962 1.5658535 2.6399942 0.83280603 1.2247602 -329.63962 0 804100 -329.63962 -329.63962 0.64916505 1.0151503 0.14526971 0.78707518 -329.63962 0 804200 -329.63962 -329.63962 -0.0031816242 -0.013062454 -5.825466e-05 0.0035758365 -329.63962 0 804300 -329.63962 -329.63962 0.00069620973 0.0014552929 0.0020364454 -0.0014031092 -329.63962 0 804400 -329.63962 -329.63962 0.0011073771 0.0014068758 0.0012491611 0.00066609429 -329.63962 0 804500 -329.63962 -329.63962 -1.9750891e-07 9.6802156e-07 2.0805813e-07 -1.7686064e-06 -329.63962 0 804600 -329.63962 -329.63962 8.2704904e-09 4.8616858e-08 9.6327799e-10 -2.4768665e-08 -329.63962 0 804634 -329.63962 -329.63962 -3.1790993e-10 -2.6464117e-10 1.3686374e-09 -2.057726e-09 -329.63962 0 Loop time of 0.82283 on 1 procs for 905 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 = -329.636900407 -329.63961898 -329.63961898 Force two-norm initial, final = 0.895308 1.74913e-11 Force max component initial, final = 0.863259 7.41247e-12 Final line search alpha, max atom move = 1 7.41247e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68714 | 0.68714 | 0.68714 | 0.0 | 83.51 Neigh | 0.031655 | 0.031655 | 0.031655 | 0.0 | 3.85 Comm | 0.024807 | 0.024807 | 0.024807 | 0.0 | 3.01 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.12 Other | | 0.0781 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 73 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 : 804634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804634 -329.60166 -329.60166 175.44158 -31.085361 30.393074 527.01702 -329.60166 0 804700 -329.60321 -329.60321 -11.4765 -25.019664 -3.2202509 -6.189584 -329.60321 0 804800 -329.60324 -329.60324 2.2487273 -1.1771903 2.951494 4.9718782 -329.60324 0 804900 -329.60324 -329.60324 0.31570792 1.0501409 -0.68545882 0.58244169 -329.60324 0 805000 -329.60324 -329.60324 0.023842185 0.22404537 -0.031984584 -0.12053423 -329.60324 0 805100 -329.60324 -329.60324 0.00039635339 -0.024888424 0.016410869 0.0096666157 -329.60324 0 805200 -329.60324 -329.60324 0.02671455 0.0061057841 0.029475877 0.044561989 -329.60324 0 805300 -329.60324 -329.60324 0.01528254 0.013734575 0.019237796 0.012875249 -329.60324 0 805400 -329.60324 -329.60324 4.7238577e-07 1.864053e-05 -1.8394647e-05 1.171275e-06 -329.60324 0 805500 -329.60324 -329.60324 -2.9139101e-08 2.6952647e-08 -7.7291065e-08 -3.7078885e-08 -329.60324 0 805534 -329.60324 -329.60324 -4.6255756e-08 -2.9962491e-08 -7.4928835e-08 -3.3875941e-08 -329.60324 0 Loop time of 1.25099 on 1 procs for 900 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601661142 -329.603241471 -329.603241471 Force two-norm initial, final = 0.678572 1.22571e-10 Force max component initial, final = 0.654729 9.30979e-11 Final line search alpha, max atom move = 1 9.30979e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 81.81 Neigh | 0.072309 | 0.072309 | 0.072309 | 0.0 | 5.78 Comm | 0.023378 | 0.023378 | 0.023378 | 0.0 | 1.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.015057 | 0.015057 | 0.015057 | 0.0 | 1.20 Other | | 0.1166 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805534 -329.57719 -329.57719 128.05132 0.3053797 23.786308 360.06229 -329.57719 0 805600 -329.57793 -329.57793 4.0111746 2.4910327 3.0368126 6.5056785 -329.57793 0 805700 -329.57794 -329.57794 0.082317802 0.55309338 -0.11329459 -0.19284538 -329.57794 0 805800 -329.57794 -329.57794 0.37335229 0.44604107 0.31034232 0.36367347 -329.57794 0 805900 -329.57794 -329.57794 -0.18453631 -0.20841616 0.53363004 -0.87882281 -329.57794 0 806000 -329.57794 -329.57794 -0.002723316 -0.030825225 -0.0025763015 0.025231579 -329.57794 0 806100 -329.57794 -329.57794 -3.995455e-05 0.00014213393 0.0001983025 -0.00046030008 -329.57794 0 806200 -329.57794 -329.57794 9.0309663e-05 0.00040702466 -6.5442031e-05 -7.0653644e-05 -329.57794 0 806300 -329.57794 -329.57794 -2.6691289e-07 -2.2669346e-07 -2.8119781e-07 -2.9284739e-07 -329.57794 0 806364 -329.57794 -329.57794 -5.0253938e-09 -1.1068373e-08 4.223627e-09 -8.2314355e-09 -329.57794 0 Loop time of 0.830323 on 1 procs for 830 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 = -329.577189631 -329.577943966 -329.577943966 Force two-norm initial, final = 0.463246 2.19652e-11 Force max component initial, final = 0.447387 1.37546e-11 Final line search alpha, max atom move = 1 1.37546e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71477 | 0.71477 | 0.71477 | 0.0 | 86.08 Neigh | 0.022872 | 0.022872 | 0.022872 | 0.0 | 2.75 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 2.64 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.11 Other | | 0.06971 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806364 -329.56437 -329.56437 72.970106 16.693583 13.14745 189.06928 -329.56437 0 806400 -329.56459 -329.56459 3.2649696 2.4419262 3.3412954 4.011687 -329.56459 0 806500 -329.5646 -329.5646 -0.23220673 -0.25135502 -0.55028588 0.10502072 -329.5646 0 806600 -329.5646 -329.5646 -0.16365081 0.039360514 0.00098447833 -0.53129744 -329.5646 0 806700 -329.5646 -329.5646 -0.10058804 -0.27336328 -0.080459016 0.052058165 -329.5646 0 806800 -329.5646 -329.5646 0.0011364786 -0.018114318 0.0030947652 0.018428988 -329.5646 0 806900 -329.5646 -329.5646 -4.6161582e-05 0.00052195838 -0.00093484659 0.00027440346 -329.5646 0 807000 -329.5646 -329.5646 -2.161679e-07 -2.2629224e-06 2.6069128e-06 -9.9249408e-07 -329.5646 0 807100 -329.5646 -329.5646 -5.0366712e-09 -2.1646899e-08 -2.8477865e-08 3.501475e-08 -329.5646 0 807167 -329.5646 -329.5646 -2.0380164e-08 3.9334539e-08 -5.0866627e-08 -4.9608403e-08 -329.5646 0 Loop time of 0.656738 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 = -329.564374221 -329.564596203 -329.564596203 Force two-norm initial, final = 0.244592 1.01322e-10 Force max component initial, final = 0.234951 6.32148e-11 Final line search alpha, max atom move = 1 6.32148e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55838 | 0.55838 | 0.55838 | 0.0 | 85.02 Neigh | 0.01111 | 0.01111 | 0.01111 | 0.0 | 1.69 Comm | 0.019972 | 0.019972 | 0.019972 | 0.0 | 3.04 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.13 Other | | 0.06629 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807167 -329.56373 -329.56373 4.7884871 2.5498264 -0.12974117 11.945376 -329.56373 0 807200 -329.56375 -329.56375 0.15774745 -0.30721267 -0.62928776 1.4097428 -329.56375 0 807300 -329.56375 -329.56375 0.4188849 0.32695835 0.54124092 0.38845544 -329.56375 0 807400 -329.56375 -329.56375 0.062794113 0.026017534 0.11164048 0.05072432 -329.56375 0 807500 -329.56375 -329.56375 0.093354924 0.34440355 -0.17741753 0.11307875 -329.56375 0 807575 -329.56375 -329.56375 0.0011131492 0.0019708155 0.0066386216 -0.0052699896 -329.56375 0 Loop time of 0.353842 on 1 procs for 408 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.563732097 -329.563747392 -329.563747392 Force two-norm initial, final = 0.0223444 2.27534e-05 Force max component initial, final = 0.0148452 8.25026e-06 Final line search alpha, max atom move = 1 8.25026e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29993 | 0.29993 | 0.29993 | 0.0 | 84.76 Neigh | 0.0075219 | 0.0075219 | 0.0075219 | 0.0 | 2.13 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 3.05 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.12 Other | | 0.0351 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807575 -329.57527 -329.57527 -63.304879 -15.33185 -13.759692 -160.8231 -329.57527 0 807600 -329.57543 -329.57543 15.527166 6.9383991 20.397487 19.245612 -329.57543 0 807700 -329.57544 -329.57544 -0.12460776 -0.29562107 -0.52739412 0.4491919 -329.57544 0 807800 -329.57544 -329.57544 0.27445566 0.52057737 0.1797506 0.12303901 -329.57544 0 807900 -329.57544 -329.57544 -6.3198483e-05 -0.0078985042 0.011991705 -0.0042827968 -329.57544 0 807943 -329.57544 -329.57544 -0.00019108031 -0.00070393377 -0.00091507641 0.0010457693 -329.57544 0 Loop time of 0.472405 on 1 procs for 368 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.575273328 -329.575443558 -329.575443558 Force two-norm initial, final = 0.208568 2.70156e-06 Force max component initial, final = 0.199865 1.29963e-06 Final line search alpha, max atom move = 1 1.29963e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35772 | 0.35772 | 0.35772 | 0.0 | 75.72 Neigh | 0.03194 | 0.03194 | 0.03194 | 0.0 | 6.76 Comm | 0.010227 | 0.010227 | 0.010227 | 0.0 | 2.16 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.08 Other | | 0.07206 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 807943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807943 -329.59859 -329.59859 -116.33236 -5.1315992 -25.269417 -318.59606 -329.59859 0 808000 -329.59922 -329.59922 3.1235374 2.9766812 3.2029498 3.1909811 -329.59922 0 808100 -329.59923 -329.59923 -0.94484994 -0.39865429 -0.655643 -1.7802525 -329.59923 0 808200 -329.59923 -329.59923 -0.55702254 -0.022642905 -0.81089828 -0.83752645 -329.59923 0 808300 -329.59923 -329.59923 5.7252035e-05 0.00089278721 -0.0015013268 0.00078029574 -329.59923 0 808400 -329.59923 -329.59923 -0.0030280528 -0.0022597812 -0.0031025042 -0.0037218731 -329.59923 0 808500 -329.59923 -329.59923 6.4689933e-06 5.0668966e-06 8.7896833e-06 5.5504e-06 -329.59923 0 808569 -329.59923 -329.59923 -6.1366448e-07 -5.8598855e-07 -6.5672919e-07 -5.982757e-07 -329.59923 0 Loop time of 0.675644 on 1 procs for 626 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 = -329.598588817 -329.599228166 -329.599228166 Force two-norm initial, final = 0.410502 1.48267e-09 Force max component initial, final = 0.395916 8.16032e-10 Final line search alpha, max atom move = 1 8.16032e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52797 | 0.52797 | 0.52797 | 0.0 | 78.14 Neigh | 0.023791 | 0.023791 | 0.023791 | 0.0 | 3.52 Comm | 0.057382 | 0.057382 | 0.057382 | 0.0 | 8.49 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.10 Other | | 0.06576 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 808569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808569 -329.63293 -329.63293 -157.97293 23.632428 -32.820466 -464.73076 -329.63293 0 808600 -329.63426 -329.63426 23.633661 25.233826 34.793625 10.873533 -329.63426 0 808700 -329.6343 -329.6343 -0.19168421 -0.52395917 -0.64991257 0.59881911 -329.6343 0 808800 -329.6343 -329.6343 0.19900547 0.96903834 -0.94057713 0.56855519 -329.6343 0 808900 -329.6343 -329.6343 0.017379868 -0.050750293 0.029758191 0.073131706 -329.6343 0 809000 -329.6343 -329.6343 0.00017885584 0.00016709552 0.00015873089 0.00021074112 -329.6343 0 809100 -329.6343 -329.6343 1.9068971e-07 3.1285607e-07 4.7867504e-07 -2.1946199e-07 -329.6343 0 809152 -329.6343 -329.6343 6.6393337e-09 1.2310504e-09 9.8975195e-09 8.7894312e-09 -329.6343 0 Loop time of 0.634381 on 1 procs for 583 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 = -329.632931403 -329.634304262 -329.634304262 Force two-norm initial, final = 0.598835 2.6583e-11 Force max component initial, final = 0.577451 1.22967e-11 Final line search alpha, max atom move = 1 1.22967e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54838 | 0.54838 | 0.54838 | 0.0 | 86.44 Neigh | 0.022416 | 0.022416 | 0.022416 | 0.0 | 3.53 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 2.41 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.04761 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 809152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809152 -329.67764 -329.67764 -199.57635 45.168333 -35.583269 -608.3141 -329.67764 0 809200 -329.67997 -329.67997 -2.5897326 6.4940919 -11.757214 -2.5060761 -329.67997 0 809300 -329.68003 -329.68003 0.06463497 0.35256458 0.17743818 -0.33609785 -329.68003 0 809400 -329.68003 -329.68003 -0.11911071 -0.1937148 -0.059708655 -0.10390868 -329.68003 0 809500 -329.68003 -329.68003 -0.094563263 -0.046304457 -0.14813053 -0.089254799 -329.68003 0 809600 -329.68003 -329.68003 -0.00016755718 0.0027090935 -0.0025412464 -0.00067051865 -329.68003 0 809700 -329.68003 -329.68003 -1.3306464e-06 5.5121499e-05 -3.9100314e-05 -2.0013124e-05 -329.68003 0 809800 -329.68003 -329.68003 -3.2410845e-08 4.5918128e-08 -1.1416292e-07 -2.8987745e-08 -329.68003 0 809814 -329.68003 -329.68003 -1.0758188e-08 -8.6608633e-09 -7.5174776e-09 -1.6096222e-08 -329.68003 0 Loop time of 0.699279 on 1 procs for 662 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 = -329.677641714 -329.680030094 -329.680030094 Force two-norm initial, final = 0.784028 2.75985e-11 Force max component initial, final = 0.755746 1.99984e-11 Final line search alpha, max atom move = 1 1.99984e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56224 | 0.56224 | 0.56224 | 0.0 | 80.40 Neigh | 0.056831 | 0.056831 | 0.056831 | 0.0 | 8.13 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 2.53 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.11 Other | | 0.06166 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 809814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809814 -329.73249 -329.73249 -245.6514 49.926168 -34.052311 -752.82805 -329.73249 0 809900 -329.7362 -329.7362 8.6733138 12.867673 17.296215 -4.1439465 -329.7362 0 810000 -329.73621 -329.73621 -0.064074618 -1.2760266 0.1825135 0.90128927 -329.73621 0 810100 -329.73621 -329.73621 -0.39728185 -0.40792863 0.15416795 -0.93808489 -329.73621 0 810200 -329.73621 -329.73621 0.34093912 0.2663483 0.37321749 0.38325158 -329.73621 0 810300 -329.73621 -329.73621 -0.17664647 -0.15072111 -0.16229311 -0.21692519 -329.73621 0 810400 -329.73621 -329.73621 -0.0005242251 -0.00094778368 -0.00058733341 -3.7558225e-05 -329.73621 0 810500 -329.73621 -329.73621 -8.6079916e-06 -9.1642949e-06 -5.2130166e-05 3.5470486e-05 -329.73621 0 810600 -329.73621 -329.73621 2.1974357e-08 3.3553238e-08 2.8912164e-08 3.4576671e-09 -329.73621 0 810647 -329.73621 -329.73621 -3.8819219e-10 3.2473706e-10 -1.2670037e-09 -2.2230997e-10 -329.73621 0 Loop time of 0.851189 on 1 procs for 833 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 = -329.73248922 -329.736209554 -329.736209554 Force two-norm initial, final = 0.968673 4.7237e-12 Force max component initial, final = 0.935105 1.57346e-12 Final line search alpha, max atom move = 1 1.57346e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68822 | 0.68822 | 0.68822 | 0.0 | 80.85 Neigh | 0.059937 | 0.059937 | 0.059937 | 0.0 | 7.04 Comm | 0.032583 | 0.032583 | 0.032583 | 0.0 | 3.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.11 Other | | 0.06937 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 810647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810647 -329.79768 -329.79768 -295.87009 38.91078 -30.971228 -895.54983 -329.79768 0 810700 -329.80292 -329.80292 29.813505 47.261092 -11.500386 53.679809 -329.80292 0 810800 -329.80305 -329.80305 0.36774292 -2.6301129 0.97043067 2.762911 -329.80305 0 810900 -329.80305 -329.80305 0.042204029 -0.085219391 -0.06316228 0.27499376 -329.80305 0 811000 -329.80305 -329.80305 0.07819003 -0.29670378 0.096734965 0.4345389 -329.80305 0 811100 -329.80305 -329.80305 -0.0018091646 0.010506299 -0.010631317 -0.0053024761 -329.80305 0 811200 -329.80305 -329.80305 5.776988e-05 4.9257058e-05 6.3115097e-05 6.0937484e-05 -329.80305 0 811300 -329.80305 -329.80305 2.6934866e-07 -2.3126319e-06 1.1416638e-06 1.9790141e-06 -329.80305 0 811400 -329.80305 -329.80305 -2.9960092e-08 -1.0034441e-07 -6.3038339e-08 7.3502473e-08 -329.80305 0 811444 -329.80305 -329.80305 2.2919322e-09 3.2952427e-09 3.9613571e-09 -3.8080331e-10 -329.80305 0 Loop time of 0.78561 on 1 procs for 797 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 = -329.797677923 -329.803050171 -329.803050171 Force two-norm initial, final = 1.15002 7.59293e-12 Force max component initial, final = 1.11212 4.91806e-12 Final line search alpha, max atom move = 1 4.91806e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64311 | 0.64311 | 0.64311 | 0.0 | 81.86 Neigh | 0.040109 | 0.040109 | 0.040109 | 0.0 | 5.11 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 2.75 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.10 Other | | 0.07981 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 103 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 : 811444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811444 -329.87369 -329.87369 -348.05378 12.895371 -29.90817 -1027.1485 -329.87369 0 811500 -329.88082 -329.88082 -2.6772129 13.090429 -9.868361 -11.253707 -329.88082 0 811600 -329.88096 -329.88096 -0.31956484 -1.536978 -1.03296 1.6112435 -329.88096 0 811700 -329.88096 -329.88096 -0.61540826 -1.5219828 -0.81025175 0.48600975 -329.88096 0 811800 -329.88096 -329.88096 0.31013035 0.54303892 0.42123267 -0.033880534 -329.88096 0 811898 -329.88096 -329.88096 -0.00067183375 0.00062306929 -0.0074197011 0.0047811305 -329.88096 0 Loop time of 0.412011 on 1 procs for 454 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 = -329.873692993 -329.880957834 -329.880957834 Force two-norm initial, final = 1.31776 1.10126e-05 Force max component initial, final = 1.27518 9.20843e-06 Final line search alpha, max atom move = 1 9.20843e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32324 | 0.32324 | 0.32324 | 0.0 | 78.45 Neigh | 0.037867 | 0.037867 | 0.037867 | 0.0 | 9.19 Comm | 0.013453 | 0.013453 | 0.013453 | 0.0 | 3.27 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.11 Other | | 0.03691 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 811898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811898 -329.96082 -329.96082 -394.91451 -22.690817 -30.496758 -1131.5559 -329.96082 0 811900 -329.9616 -329.9616 -88.956934 -140.64028 -148.7699 22.539377 -329.9616 0 812000 -329.96994 -329.96994 -4.2728103 -13.699299 24.654041 -23.773173 -329.96994 0 812100 -329.96999 -329.96999 -1.6300715 -1.1971398 -5.1010036 1.4079287 -329.96999 0 812200 -329.96999 -329.96999 0.42281907 0.070407474 0.4394452 0.75860452 -329.96999 0 812290 -329.96999 -329.96999 -0.0076992462 0.006922943 -0.042401485 0.012380804 -329.96999 0 Loop time of 0.443748 on 1 procs for 392 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 = -329.960823136 -329.969990453 -329.969990453 Force two-norm initial, final = 1.45291 6.88682e-05 Force max component initial, final = 1.40433 5.26036e-05 Final line search alpha, max atom move = 1 5.26036e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34679 | 0.34679 | 0.34679 | 0.0 | 78.15 Neigh | 0.048547 | 0.048547 | 0.048547 | 0.0 | 10.94 Comm | 0.013311 | 0.013311 | 0.013311 | 0.0 | 3.00 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.10 Other | | 0.03457 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 812290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812290 -330.05812 -330.05812 -424.4464 -54.573715 -25.117213 -1193.6483 -330.05812 0 812300 -330.06708 -330.06708 120.49755 261.86103 -345.24396 444.87558 -330.06708 0 812400 -330.06882 -330.06882 -6.9182403 -1.3448496 -9.1221804 -10.287691 -330.06882 0 812500 -330.06885 -330.06885 -0.53301036 -4.2138637 1.918631 0.69620166 -330.06885 0 812600 -330.06885 -330.06885 -0.50008759 -0.56833744 0.072278837 -1.0042042 -330.06885 0 812700 -330.06885 -330.06885 0.019498337 0.13611979 0.12484502 -0.2024698 -330.06885 0 812800 -330.06885 -330.06885 -0.0030138505 0.004191462 -0.013888242 0.00065522842 -330.06885 0 812900 -330.06885 -330.06885 -0.00049946366 -0.00014469 -0.00077081983 -0.00058288115 -330.06885 0 813000 -330.06885 -330.06885 7.0067866e-08 4.9588935e-07 -3.5614324e-07 7.0457477e-08 -330.06885 0 813100 -330.06885 -330.06885 -1.9481134e-10 9.0472473e-09 -2.734836e-09 -6.8968453e-09 -330.06885 0 813145 -330.06885 -330.06885 7.8348495e-09 1.1024136e-08 1.0485373e-08 1.9950395e-09 -330.06885 0 Loop time of 1.38339 on 1 procs for 855 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 = -330.058121356 -330.068854951 -330.068854951 Force two-norm initial, final = 1.53586 2.14477e-11 Force max component initial, final = 1.48084 1.36688e-11 Final line search alpha, max atom move = 1 1.36688e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 79.13 Neigh | 0.07615 | 0.07615 | 0.07615 | 0.0 | 5.50 Comm | 0.061895 | 0.061895 | 0.061895 | 0.0 | 4.47 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.016553 | 0.016553 | 0.016553 | 0.0 | 1.20 Other | | 0.1339 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813145 -330.16228 -330.16228 -428.56673 -74.752911 -4.5630259 -1206.3842 -330.16228 0 813200 -330.17378 -330.17378 0.93830253 10.287471 -6.5820061 -0.89055719 -330.17378 0 813300 -330.17391 -330.17391 -2.5926181 -6.8465739 1.4031248 -2.3344051 -330.17391 0 813400 -330.17392 -330.17392 1.2605022 4.4481107 -0.91469103 0.24808691 -330.17392 0 813500 -330.17392 -330.17392 -0.38590474 -0.40010372 -0.37436218 -0.38324831 -330.17392 0 813600 -330.17392 -330.17392 0.011123241 0.0057172839 0.033185086 -0.0055326465 -330.17392 0 813700 -330.17392 -330.17392 0.0008968679 0.0010487282 0.0007679804 0.00087389504 -330.17392 0 813800 -330.17392 -330.17392 0.0010546557 0.0011881689 0.00076727546 0.0012085228 -330.17392 0 813853 -330.17392 -330.17392 2.6390038e-07 -7.313124e-06 9.0319017e-05 -8.2214192e-05 -330.17392 0 Loop time of 1.18103 on 1 procs for 708 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 = -330.162275058 -330.17391634 -330.17391634 Force two-norm initial, final = 1.55582 1.61218e-07 Force max component initial, final = 1.49607 1.11963e-07 Final line search alpha, max atom move = 1 1.11963e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92437 | 0.92437 | 0.92437 | 0.0 | 78.27 Neigh | 0.070611 | 0.070611 | 0.070611 | 0.0 | 5.98 Comm | 0.033804 | 0.033804 | 0.033804 | 0.0 | 2.86 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.1514 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 99 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 : 813853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813853 -330.26739 -330.26739 -410.47518 -94.734305 29.949141 -1166.6404 -330.26739 0 813900 -330.27867 -330.27867 -1.8059854 8.8565334 -7.0594058 -7.2150838 -330.27867 0 814000 -330.27906 -330.27906 -4.6412339 -4.7340532 -5.2930138 -3.8966345 -330.27906 0 814100 -330.27906 -330.27906 0.85298998 1.0933019 0.12321589 1.3424521 -330.27906 0 814200 -330.27906 -330.27906 0.00054825344 0.034722942 0.026800619 -0.0598788 -330.27906 0 814300 -330.27906 -330.27906 -0.0026552564 -0.0020423494 -0.0029612806 -0.0029621392 -330.27906 0 814400 -330.27906 -330.27906 -0.00050298385 3.9607404e-05 -0.0010022189 -0.00054634004 -330.27906 0 814500 -330.27906 -330.27906 -1.618013e-06 -5.2347503e-06 -1.3924837e-05 1.4305549e-05 -330.27906 0 Loop time of 0.837572 on 1 procs for 647 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267391189 -330.279061626 -330.279061626 Force two-norm initial, final = 1.50932 2.67339e-08 Force max component initial, final = 1.44625 1.77391e-08 Final line search alpha, max atom move = 1 1.77391e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60364 | 0.60364 | 0.60364 | 0.0 | 72.07 Neigh | 0.09092 | 0.09092 | 0.09092 | 0.0 | 10.86 Comm | 0.042433 | 0.042433 | 0.042433 | 0.0 | 5.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.08 Other | | 0.09982 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 814500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814500 -330.36587 -330.36587 -374.46351 -128.8808 69.95775 -1064.4675 -330.36587 0 814600 -330.37643 -330.37643 -32.505348 -52.886179 -53.225054 8.5951895 -330.37643 0 814700 -330.37645 -330.37645 -0.24883515 1.1519844 -3.0880305 1.1895406 -330.37645 0 814800 -330.37645 -330.37645 1.1556274 1.2556023 2.2313717 -0.02009174 -330.37645 0 814900 -330.37645 -330.37645 0.45516034 0.39381451 0.68817497 0.28349153 -330.37645 0 815000 -330.37645 -330.37645 -0.050034804 0.18912104 -0.23628135 -0.1029441 -330.37645 0 815100 -330.37645 -330.37645 0.017742614 0.050463282 -0.098524127 0.10128869 -330.37645 0 815200 -330.37645 -330.37645 0.0051858298 0.042050457 -0.055502221 0.029009253 -330.37645 0 815300 -330.37645 -330.37645 0.0071376731 0.0098226231 0.0048092098 0.0067811865 -330.37645 0 815400 -330.37645 -330.37645 -7.698709e-06 -7.9641521e-06 -7.5310663e-06 -7.6009087e-06 -330.37645 0 815419 -330.37645 -330.37645 3.7453566e-06 1.1938603e-05 1.6464781e-05 -1.7167314e-05 -330.37645 0 Loop time of 1.02452 on 1 procs for 919 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 = -330.365865936 -330.376452168 -330.376452168 Force two-norm initial, final = 1.38657 3.30585e-08 Force max component initial, final = 1.31914 2.12812e-08 Final line search alpha, max atom move = 1 2.12812e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85212 | 0.85212 | 0.85212 | 0.0 | 83.17 Neigh | 0.036001 | 0.036001 | 0.036001 | 0.0 | 3.51 Comm | 0.045725 | 0.045725 | 0.045725 | 0.0 | 4.46 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.10 Other | | 0.08946 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815419 -330.44942 -330.44942 -312.09677 -169.93753 110.68027 -877.03306 -330.44942 0 815500 -330.45746 -330.45746 -23.389891 4.5006303 -46.228119 -28.442184 -330.45746 0 815600 -330.45752 -330.45752 -4.9163485 -5.6615896 -3.2504648 -5.8369911 -330.45752 0 815700 -330.45753 -330.45753 0.068686815 -0.11383348 0.39159463 -0.071700703 -330.45753 0 815800 -330.45753 -330.45753 0.0069357049 0.040064475 -0.022146083 0.0028887234 -330.45753 0 815900 -330.45753 -330.45753 -2.9250459e-05 -4.7782582e-05 -1.4930517e-06 -3.8475743e-05 -330.45753 0 815923 -330.45753 -330.45753 2.6274637e-05 -2.1155324e-05 -0.00010312689 0.00020310613 -330.45753 0 Loop time of 0.611871 on 1 procs for 504 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 = -330.449421459 -330.457526267 -330.457526267 Force two-norm initial, final = 1.16193 2.88286e-07 Force max component initial, final = 1.08653 2.51698e-07 Final line search alpha, max atom move = 1 2.51698e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41865 | 0.41865 | 0.41865 | 0.0 | 68.42 Neigh | 0.10976 | 0.10976 | 0.10976 | 0.0 | 17.94 Comm | 0.014309 | 0.014309 | 0.014309 | 0.0 | 2.34 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.08 Other | | 0.06854 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 815923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815923 -330.51042 -330.51042 -207.33133 -190.59926 151.02409 -582.41881 -330.51042 0 816000 -330.51461 -330.51461 -2.3403902 -26.367765 10.403814 8.9427806 -330.51461 0 816100 -330.51468 -330.51468 13.111366 20.131476 9.5177962 9.684827 -330.51468 0 816200 -330.51468 -330.51468 0.17541139 0.059027574 0.59517509 -0.1279685 -330.51468 0 816300 -330.51468 -330.51468 -0.084346887 -0.43352712 0.86416478 -0.68367833 -330.51468 0 816400 -330.51468 -330.51468 0.025492559 -0.024562071 -0.056732221 0.15777197 -330.51468 0 816500 -330.51468 -330.51468 0.0078778296 0.016231867 0.033784427 -0.026382805 -330.51468 0 816600 -330.51468 -330.51468 -0.006650235 -0.034254147 -0.0053477835 0.019651226 -330.51468 0 816700 -330.51468 -330.51468 -0.0001563478 -0.00037734706 6.6820834e-05 -0.00015851717 -330.51468 0 816800 -330.51468 -330.51468 1.3470687e-07 1.0473761e-06 -7.3067838e-07 8.7422888e-08 -330.51468 0 816900 -330.51468 -330.51468 2.7923111e-09 1.2974358e-08 -2.1690257e-08 1.7092832e-08 -330.51468 0 816913 -330.51468 -330.51468 -6.2086117e-09 -4.3176826e-09 -2.3440856e-09 -1.1964067e-08 -330.51468 0 Loop time of 1.58486 on 1 procs for 990 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510422353 -330.514683819 -330.514683819 Force two-norm initial, final = 0.81319 1.64043e-11 Force max component initial, final = 0.721354 1.48216e-11 Final line search alpha, max atom move = 1 1.48216e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3658 | 1.3658 | 1.3658 | 0.0 | 86.18 Neigh | 0.062301 | 0.062301 | 0.062301 | 0.0 | 3.93 Comm | 0.03977 | 0.03977 | 0.03977 | 0.0 | 2.51 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.07 Other | | 0.1158 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 816913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816913 -330.54427 -330.54427 -82.573306 -186.20246 187.14117 -248.65862 -330.54427 0 817000 -330.54522 -330.54522 -1.4705191 -0.22133943 -0.88104122 -3.3091765 -330.54522 0 817100 -330.54524 -330.54524 -0.013020472 -0.31202951 -0.35945687 0.63242497 -330.54524 0 817200 -330.54524 -330.54524 -0.055091532 -0.64851279 -0.046275879 0.52951407 -330.54524 0 817300 -330.54524 -330.54524 0.081189784 -0.82615629 -1.0405292 2.1102548 -330.54524 0 817400 -330.54524 -330.54524 0.028185264 -0.028011783 0.12299527 -0.010427698 -330.54524 0 817415 -330.54524 -330.54524 -0.0029131786 -0.023559121 0.017245714 -0.0024261294 -330.54524 0 Loop time of 0.832262 on 1 procs for 502 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 = -330.54426795 -330.545236116 -330.545236116 Force two-norm initial, final = 0.460636 3.97208e-05 Force max component initial, final = 0.307916 2.91764e-05 Final line search alpha, max atom move = 1 2.91764e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63485 | 0.63485 | 0.63485 | 0.0 | 76.28 Neigh | 0.067223 | 0.067223 | 0.067223 | 0.0 | 8.08 Comm | 0.063356 | 0.063356 | 0.063356 | 0.0 | 7.61 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.06 Other | | 0.06619 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 817415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817415 -330.55201 -330.55201 -11.968364 -204.56952 210.31464 -41.650215 -330.55201 0 817500 -330.55213 -330.55213 2.3687708 -0.42639357 2.290248 5.242458 -330.55213 0 817600 -330.55213 -330.55213 1.4269008 2.5844155 -0.02816753 1.7244543 -330.55213 0 817700 -330.55213 -330.55213 0.37382284 -0.12492805 -0.11539868 1.3617953 -330.55213 0 817800 -330.55213 -330.55213 -0.54683527 -0.16651296 -0.63185749 -0.84213535 -330.55213 0 817900 -330.55213 -330.55213 -0.0010167798 0.00052526729 -0.00040193895 -0.0031736678 -330.55213 0 817992 -330.55213 -330.55213 -0.00098612967 -0.0024438153 -0.002427293 0.0019127193 -330.55213 0 Loop time of 0.645114 on 1 procs for 577 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.552013629 -330.552130574 -330.552130574 Force two-norm initial, final = 0.367654 5.19995e-06 Force max component initial, final = 0.260413 3.02674e-06 Final line search alpha, max atom move = 1 3.02674e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54081 | 0.54081 | 0.54081 | 0.0 | 83.83 Neigh | 0.017706 | 0.017706 | 0.017706 | 0.0 | 2.74 Comm | 0.02913 | 0.02913 | 0.02913 | 0.0 | 4.52 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.09 Other | | 0.0568 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 817992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817992 -330.53931 -330.53931 27.96227 -227.37206 221.14481 90.11406 -330.53931 0 818000 -330.53948 -330.53948 -4.1355754 -1.6053978 -6.5654089 -4.2359195 -330.53948 0 818100 -330.53951 -330.53951 0.83885856 -0.72224446 0.43653002 2.8022901 -330.53951 0 818200 -330.53951 -330.53951 0.58376977 -0.29032542 1.7403658 0.30126895 -330.53951 0 818300 -330.53951 -330.53951 0.26122765 0.012446852 0.29299129 0.4782448 -330.53951 0 818400 -330.53951 -330.53951 0.0012377951 -0.083097672 0.074382083 0.012428974 -330.53951 0 818500 -330.53951 -330.53951 -0.00031119501 0.0015095825 0.00033098925 -0.0027741568 -330.53951 0 818600 -330.53951 -330.53951 0.00035254228 0.00036226498 0.00033845864 0.00035690321 -330.53951 0 818700 -330.53951 -330.53951 -1.0064152e-07 1.4502763e-05 4.7499784e-06 -1.9554666e-05 -330.53951 0 818800 -330.53951 -330.53951 -1.5713571e-08 -4.3375092e-08 -2.1721859e-09 -1.5934354e-09 -330.53951 0 818857 -330.53951 -330.53951 2.57816e-09 2.0646859e-09 1.9008048e-09 3.7689892e-09 -330.53951 0 Loop time of 1.06193 on 1 procs for 865 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 = -330.539307395 -330.539508712 -330.539508712 Force two-norm initial, final = 0.410117 6.95462e-12 Force max component initial, final = 0.28153 4.66651e-12 Final line search alpha, max atom move = 1 4.66651e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92172 | 0.92172 | 0.92172 | 0.0 | 86.80 Neigh | 0.0084171 | 0.0084171 | 0.0084171 | 0.0 | 0.79 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 3.63 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.08 Other | | 0.09231 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 818857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818857 -330.51202 -330.51202 71.608251 -231.26219 228.70163 217.38531 -330.51202 0 818900 -330.51263 -330.51263 -1.3544184 -1.9865136 0.0032886637 -2.0800303 -330.51263 0 819000 -330.51265 -330.51265 0.99236318 1.9065453 0.79172376 0.27882044 -330.51265 0 819100 -330.51265 -330.51265 0.050654706 0.040770675 0.050852326 0.060341117 -330.51265 0 819200 -330.51265 -330.51265 0.1351398 0.14759141 0.27589266 -0.018064663 -330.51265 0 819300 -330.51265 -330.51265 0.00064428994 0.010210675 -0.016625 0.0083471948 -330.51265 0 819400 -330.51265 -330.51265 0.00038521162 0.00042954453 0.00043826075 0.00028782958 -330.51265 0 819500 -330.51265 -330.51265 2.3969027e-06 2.9594093e-06 3.97034e-06 2.6095886e-07 -330.51265 0 819600 -330.51265 -330.51265 1.9940435e-07 1.5772848e-07 1.8153294e-07 2.5895165e-07 -330.51265 0 819627 -330.51265 -330.51265 -1.8141374e-09 8.9117083e-09 -3.9762843e-09 -1.0377836e-08 -330.51265 0 Loop time of 1.15966 on 1 procs for 770 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 = -330.512020795 -330.512650812 -330.512650812 Force two-norm initial, final = 0.492238 3.8008e-11 Force max component initial, final = 0.286354 1.28488e-11 Final line search alpha, max atom move = 1 1.28488e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97031 | 0.97031 | 0.97031 | 0.0 | 83.67 Neigh | 0.023816 | 0.023816 | 0.023816 | 0.0 | 2.05 Comm | 0.049393 | 0.049393 | 0.049393 | 0.0 | 4.26 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1152 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 819627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819627 -330.47629 -330.47629 102.89797 -218.34438 222.82448 304.21381 -330.47629 0 819700 -330.47732 -330.47732 -4.1473155 -9.7243931 1.8119534 -4.5295067 -330.47732 0 819800 -330.47733 -330.47733 -1.4028748 -0.79940442 -2.5083479 -0.90087196 -330.47733 0 819900 -330.47733 -330.47733 -0.11315406 0.059654675 -0.2437493 -0.15536755 -330.47733 0 820000 -330.47733 -330.47733 0.041190621 0.64521287 0.020239064 -0.54188007 -330.47733 0 820100 -330.47733 -330.47733 -0.00010354723 -0.0061442238 0.003465044 0.0023685381 -330.47733 0 820176 -330.47733 -330.47733 -2.2959105e-05 -3.1379257e-05 0.0001558556 -0.00019335366 -330.47733 0 Loop time of 0.827453 on 1 procs for 549 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 = -330.476293261 -330.4773278 -330.4773278 Force two-norm initial, final = 0.552796 3.1447e-07 Force max component initial, final = 0.376706 2.39399e-07 Final line search alpha, max atom move = 1 2.39399e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72836 | 0.72836 | 0.72836 | 0.0 | 88.02 Neigh | 0.01522 | 0.01522 | 0.01522 | 0.0 | 1.84 Comm | 0.012432 | 0.012432 | 0.012432 | 0.0 | 1.50 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.07087 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 42 Dangerous builds = 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 : 820176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820176 -330.43796 -330.43796 112.29069 -186.44787 197.93748 325.38247 -330.43796 0 820200 -330.43899 -330.43899 -2.6645793 -3.2825783 -6.6228632 1.9117037 -330.43899 0 820300 -330.43906 -330.43906 -2.1862476 -4.4830453 -0.85985402 -1.2158434 -330.43906 0 820400 -330.43906 -330.43906 -1.6021343 0.19354132 -1.882109 -3.1178354 -330.43906 0 820500 -330.43906 -330.43906 -1.1458785 -2.3744592 -1.3120097 0.24883341 -330.43906 0 820600 -330.43906 -330.43906 0.062806042 -0.062126969 -0.0016948582 0.25223995 -330.43906 0 820700 -330.43906 -330.43906 -1.7378389 -2.3499924 -2.0619804 -0.80154369 -330.43906 0 820800 -330.43906 -330.43906 -0.0054054904 -0.0072905175 -0.0036258244 -0.0053001293 -330.43906 0 820847 -330.43906 -330.43906 0.0018178357 0.0059926385 0.0031691735 -0.0037083049 -330.43906 0 Loop time of 0.656723 on 1 procs for 671 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 = -330.437959018 -330.439062144 -330.439062144 Force two-norm initial, final = 0.540514 9.90911e-06 Force max component initial, final = 0.40295 7.42377e-06 Final line search alpha, max atom move = 1 7.42377e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55416 | 0.55416 | 0.55416 | 0.0 | 84.38 Neigh | 0.037385 | 0.037385 | 0.037385 | 0.0 | 5.69 Comm | 0.016604 | 0.016604 | 0.016604 | 0.0 | 2.53 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.04782 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 820847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820847 -330.40182 -330.40182 109.64459 -128.16174 161.1734 295.92211 -330.40182 0 820900 -330.40269 -330.40269 0.29079005 2.0216415 1.0268412 -2.1761125 -330.40269 0 821000 -330.40271 -330.40271 0.0110878 0.18489422 -0.0013732209 -0.1502576 -330.40271 0 821100 -330.40271 -330.40271 -0.0022402604 0.011475354 0.0036949068 -0.021891042 -330.40271 0 821113 -330.40271 -330.40271 0.028189322 0.016254472 0.031743637 0.036569857 -330.40271 0 Loop time of 0.436821 on 1 procs for 266 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401815734 -330.402708188 -330.402708188 Force two-norm initial, final = 0.461642 6.77353e-05 Force max component initial, final = 0.366497 4.52875e-05 Final line search alpha, max atom move = 1 4.52875e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34777 | 0.34777 | 0.34777 | 0.0 | 79.61 Neigh | 0.031268 | 0.031268 | 0.031268 | 0.0 | 7.16 Comm | 0.0067155 | 0.0067155 | 0.0067155 | 0.0 | 1.54 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.06 Other | | 0.05074 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 821113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821113 -330.37186 -330.37186 101.63541 -47.944014 118.78954 234.06069 -330.37186 0 821200 -330.37242 -330.37242 -0.13108522 0.037974606 -0.92597388 0.49474362 -330.37242 0 821300 -330.37243 -330.37243 -0.20088313 -0.25015045 -0.22059411 -0.13190485 -330.37243 0 821400 -330.37243 -330.37243 -0.12978658 -0.14927093 -0.11712668 -0.12296212 -330.37243 0 821500 -330.37243 -330.37243 -0.0015463567 -0.0034588057 -0.0034944148 0.0023141504 -330.37243 0 821600 -330.37243 -330.37243 5.1951114e-05 0.00023130322 0.00014298337 -0.00021843326 -330.37243 0 821630 -330.37243 -330.37243 -3.0284074e-05 -4.3958684e-05 -2.2643423e-05 -2.4250113e-05 -330.37243 0 Loop time of 0.697586 on 1 procs for 517 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371856841 -330.372426592 -330.372426592 Force two-norm initial, final = 0.343863 6.92368e-08 Force max component initial, final = 0.289906 5.44556e-08 Final line search alpha, max atom move = 1 5.44556e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61009 | 0.61009 | 0.61009 | 0.0 | 87.46 Neigh | 0.017452 | 0.017452 | 0.017452 | 0.0 | 2.50 Comm | 0.012389 | 0.012389 | 0.012389 | 0.0 | 1.78 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.07 Other | | 0.05707 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821630 -330.35118 -330.35118 76.516618 13.013926 71.265517 145.27041 -330.35118 0 821700 -330.35143 -330.35143 1.6177785 1.0432257 2.2003941 1.6097158 -330.35143 0 821800 -330.35143 -330.35143 -1.7589374 -2.1900526 -1.3412721 -1.7454874 -330.35143 0 821900 -330.35143 -330.35143 -0.068734895 -0.019458487 -0.12163323 -0.065112965 -330.35143 0 822000 -330.35143 -330.35143 0.0057451728 -0.063538721 0.071595992 0.0091782471 -330.35143 0 822100 -330.35143 -330.35143 -1.7508671e-05 -4.9336189e-06 -3.1708945e-05 -1.588345e-05 -330.35143 0 822200 -330.35143 -330.35143 -1.8046591e-07 3.9278484e-07 3.8338969e-07 -1.3175722e-06 -330.35143 0 822241 -330.35143 -330.35143 -4.681954e-10 -5.7756042e-09 4.1442227e-09 2.2679533e-10 -330.35143 0 Loop time of 0.964598 on 1 procs for 611 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 = -330.351182302 -330.351429786 -330.351429786 Force two-norm initial, final = 0.210842 1.47304e-11 Force max component initial, final = 0.179946 7.15468e-12 Final line search alpha, max atom move = 1 7.15468e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80728 | 0.80728 | 0.80728 | 0.0 | 83.69 Neigh | 0.022293 | 0.022293 | 0.022293 | 0.0 | 2.31 Comm | 0.042583 | 0.042583 | 0.042583 | 0.0 | 4.41 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.09175 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822241 -330.34144 -330.34144 21.156331 13.098608 17.974278 32.396106 -330.34144 0 822300 -330.34148 -330.34148 -0.53973579 -1.1316667 -0.1240561 -0.36348462 -330.34148 0 822400 -330.34148 -330.34148 -0.10643922 -0.13113215 0.15805718 -0.34624268 -330.34148 0 822500 -330.34148 -330.34148 -0.21526528 -0.23233427 -0.0045073346 -0.40895424 -330.34148 0 822600 -330.34148 -330.34148 0.0032101271 0.14372906 -0.095161511 -0.038937164 -330.34148 0 822700 -330.34148 -330.34148 0.076535069 0.045221681 0.15050082 0.033882709 -330.34148 0 822800 -330.34148 -330.34148 0.15922293 0.1654426 0.23261731 0.079608887 -330.34148 0 822900 -330.34148 -330.34148 0.11784405 0.1500884 0.22201405 -0.018570307 -330.34148 0 823000 -330.34148 -330.34148 0.00010617618 -0.0069388106 0.0071619781 9.5361063e-05 -330.34148 0 823076 -330.34148 -330.34148 1.9840686e-06 1.6813799e-06 9.0581658e-07 3.3650094e-06 -330.34148 0 Loop time of 1.12761 on 1 procs for 835 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341442647 -330.341478462 -330.341478462 Force two-norm initial, final = 0.05475 1.10868e-08 Force max component initial, final = 0.0401316 4.16854e-09 Final line search alpha, max atom move = 1 4.16854e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98751 | 0.98751 | 0.98751 | 0.0 | 87.57 Neigh | 0.0089474 | 0.0089474 | 0.0089474 | 0.0 | 0.79 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 2.91 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.08 Other | | 0.09727 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823076 -330.34302 -330.34302 -50.733572 -24.710073 -37.521151 -89.969491 -330.34302 0 823100 -330.34307 -330.34307 2.6416542 6.540936 5.0593458 -3.6753192 -330.34307 0 823200 -330.34308 -330.34308 4.4622116 5.2642576 2.5726577 5.5497196 -330.34308 0 823300 -330.34308 -330.34308 1.7442243 2.2417633 2.035133 0.95577662 -330.34308 0 823400 -330.34308 -330.34308 -0.027213703 0.011960942 -0.08797901 -0.0056230409 -330.34308 0 823500 -330.34308 -330.34308 -1.0849379e-05 -0.00082563257 -0.00055692218 0.0013500066 -330.34308 0 823600 -330.34308 -330.34308 4.1421121e-06 9.6042804e-06 -1.1859705e-06 4.0080265e-06 -330.34308 0 823700 -330.34308 -330.34308 1.4026759e-08 1.4573262e-07 1.059805e-07 -2.0963284e-07 -330.34308 0 823800 -330.34308 -330.34308 1.184689e-08 5.4630165e-08 -3.6014596e-08 1.6925101e-08 -330.34308 0 823804 -330.34308 -330.34308 4.8164224e-09 3.1468626e-08 -1.0565649e-08 -6.4537103e-09 -330.34308 0 Loop time of 0.828871 on 1 procs for 728 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 = -330.343020973 -330.343079445 -330.343079445 Force two-norm initial, final = 0.12725 4.61612e-11 Force max component initial, final = 0.111454 3.89819e-11 Final line search alpha, max atom move = 1 3.89819e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70436 | 0.70436 | 0.70436 | 0.0 | 84.98 Neigh | 0.0307 | 0.0307 | 0.0307 | 0.0 | 3.70 Comm | 0.016525 | 0.016525 | 0.016525 | 0.0 | 1.99 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.07641 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823804 -330.35567 -330.35567 -108.52957 -34.576866 -89.296521 -201.71531 -330.35567 0 823900 -330.35599 -330.35599 -0.62389442 -4.4341052 1.8607119 0.70171007 -330.35599 0 824000 -330.35599 -330.35599 -0.41111582 -0.80538421 -0.43410683 0.0061435758 -330.35599 0 824100 -330.35599 -330.35599 -0.446265 -0.41868588 -0.28843853 -0.63167059 -330.35599 0 824200 -330.35599 -330.35599 -0.079012201 0.48069089 -0.36179651 -0.35593098 -330.35599 0 824300 -330.35599 -330.35599 -0.010755291 -0.022163946 -0.028044642 0.017942716 -330.35599 0 824400 -330.35599 -330.35599 0.0069860921 0.0054236875 0.022168179 -0.0066335904 -330.35599 0 824500 -330.35599 -330.35599 -0.0014288772 0.0015414839 0.00037600772 -0.0062041232 -330.35599 0 824600 -330.35599 -330.35599 -7.3687361e-07 1.6235751e-05 -2.9169255e-05 1.0722883e-05 -330.35599 0 824606 -330.35599 -330.35599 1.8460967e-06 2.8040275e-05 -1.7720471e-05 -4.7815144e-06 -330.35599 0 Loop time of 1.04062 on 1 procs for 802 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 = -330.355669914 -330.355989017 -330.355989017 Force two-norm initial, final = 0.283831 4.16341e-08 Force max component initial, final = 0.249873 3.47314e-08 Final line search alpha, max atom move = 1 3.47314e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91887 | 0.91887 | 0.91887 | 0.0 | 88.30 Neigh | 0.014887 | 0.014887 | 0.014887 | 0.0 | 1.43 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 1.76 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.08 Other | | 0.08758 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 824606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824606 -330.37816 -330.37816 -137.3155 14.356506 -134.33286 -291.97014 -330.37816 0 824700 -330.37886 -330.37886 -3.957288 -1.649481 -1.2762525 -8.9461305 -330.37886 0 824800 -330.37887 -330.37887 -1.0406565 -1.4877767 -1.4557362 -0.17845656 -330.37887 0 824900 -330.37887 -330.37887 -0.71243543 -1.0484444 -1.197767 0.10890513 -330.37887 0 825000 -330.37887 -330.37887 0.13595188 0.18362207 0.38625984 -0.16202627 -330.37887 0 825100 -330.37887 -330.37887 0.046629732 0.033864332 0.025269556 0.080755307 -330.37887 0 825200 -330.37887 -330.37887 0.011681442 -0.0028518091 0.022770067 0.015126069 -330.37887 0 825275 -330.37887 -330.37887 -0.012287917 -0.024690905 -0.03116621 0.018993362 -330.37887 0 Loop time of 0.684052 on 1 procs for 669 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 = -330.378164393 -330.378867912 -330.378867912 Force two-norm initial, final = 0.409475 5.66685e-05 Force max component initial, final = 0.361641 3.85993e-05 Final line search alpha, max atom move = 1 3.85993e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55001 | 0.55001 | 0.55001 | 0.0 | 80.41 Neigh | 0.024601 | 0.024601 | 0.024601 | 0.0 | 3.60 Comm | 0.029696 | 0.029696 | 0.029696 | 0.0 | 4.34 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.012984 | 0.012984 | 0.012984 | 0.0 | 1.90 Other | | 0.06662 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 825275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825275 -330.40796 -330.40796 -149.70676 87.201212 -174.27395 -362.04754 -330.40796 0 825300 -330.40896 -330.40896 6.5120761 -0.69473467 12.453763 7.7772004 -330.40896 0 825400 -330.40908 -330.40908 11.321344 26.692659 4.1755182 3.0958541 -330.40908 0 825500 -330.40908 -330.40908 0.69291243 0.63436614 0.71095088 0.73342025 -330.40908 0 825600 -330.40908 -330.40908 -0.0072598301 -0.0027300294 -0.0067055765 -0.012343884 -330.40908 0 825700 -330.40908 -330.40908 9.74182e-06 0.00056483532 0.00013099829 -0.00066660816 -330.40908 0 825800 -330.40908 -330.40908 5.8534101e-07 5.5288193e-07 6.1422587e-07 5.8891523e-07 -330.40908 0 825859 -330.40908 -330.40908 2.0437099e-08 1.5283923e-08 1.2097582e-08 3.3929793e-08 -330.40908 0 Loop time of 0.517507 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40796065 -330.409082664 -330.409082664 Force two-norm initial, final = 0.522305 5.23307e-11 Force max component initial, final = 0.448385 4.20253e-11 Final line search alpha, max atom move = 1 4.20253e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42527 | 0.42527 | 0.42527 | 0.0 | 82.18 Neigh | 0.025926 | 0.025926 | 0.025926 | 0.0 | 5.01 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 3.13 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.13 Other | | 0.04934 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 825859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825859 -330.4417 -330.4417 -159.02924 142.00689 -210.29316 -408.80147 -330.4417 0 825900 -330.44307 -330.44307 17.641416 39.558932 13.922422 -0.55710615 -330.44307 0 826000 -330.44318 -330.44318 4.9069225 5.3178594 4.907823 4.495085 -330.44318 0 826100 -330.44318 -330.44318 0.24513315 1.0000803 -0.93139021 0.66670934 -330.44318 0 826200 -330.44318 -330.44318 0.0081850645 -0.052172505 0.026429549 0.050298149 -330.44318 0 826300 -330.44318 -330.44318 0.0014280244 0.00095858176 0.0021524335 0.001173058 -330.44318 0 826341 -330.44318 -330.44318 -0.00010522983 0.00077515413 -0.00074332368 -0.00034751993 -330.44318 0 Loop time of 0.438444 on 1 procs for 482 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 = -330.441697075 -330.443177156 -330.443177156 Force two-norm initial, final = 0.609596 1.63878e-06 Force max component initial, final = 0.506221 9.59494e-07 Final line search alpha, max atom move = 1 9.59494e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35128 | 0.35128 | 0.35128 | 0.0 | 80.12 Neigh | 0.031104 | 0.031104 | 0.031104 | 0.0 | 7.09 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 3.23 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.12 Other | | 0.04127 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 826341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826341 -330.47532 -330.47532 -157.5465 176.37164 -238.97904 -410.0321 -330.47532 0 826400 -330.47683 -330.47683 -50.959619 -74.30853 -40.281529 -38.288799 -330.47683 0 826500 -330.47688 -330.47688 -1.3110486 -1.2260127 -1.2944866 -1.4126467 -330.47688 0 826600 -330.47688 -330.47688 -0.12144277 -0.14345939 -0.18442217 -0.036446752 -330.47688 0 826700 -330.47688 -330.47688 0.01417963 0.018045303 0.025462434 -0.00096884531 -330.47688 0 826800 -330.47688 -330.47688 -0.012241622 -0.00092758187 -0.0075682131 -0.02822907 -330.47688 0 826873 -330.47688 -330.47688 0.0013754603 0.0015961523 0.0013536027 0.0011766259 -330.47688 0 Loop time of 0.683703 on 1 procs for 532 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 = -330.475322583 -330.476883157 -330.476883157 Force two-norm initial, final = 0.639621 2.97429e-06 Force max component initial, final = 0.507671 1.9753e-06 Final line search alpha, max atom move = 1 1.9753e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54534 | 0.54534 | 0.54534 | 0.0 | 79.76 Neigh | 0.029079 | 0.029079 | 0.029079 | 0.0 | 4.25 Comm | 0.014097 | 0.014097 | 0.014097 | 0.0 | 2.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.08 Other | | 0.09455 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 826873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826873 -330.50341 -330.50341 -128.18924 203.7462 -253.92677 -334.38715 -330.50341 0 826900 -330.50438 -330.50438 7.3092647 15.108463 47.158966 -40.339635 -330.50438 0 827000 -330.50454 -330.50454 1.6636773 -4.7743977 1.755034 8.0103958 -330.50454 0 827100 -330.50454 -330.50454 -0.95558784 -1.3916433 -1.1129027 -0.36221756 -330.50454 0 827200 -330.50454 -330.50454 0.15938346 -0.77955861 0.62686501 0.63084397 -330.50454 0 827300 -330.50455 -330.50455 0.020703887 0.058316875 0.084162433 -0.080367648 -330.50455 0 827400 -330.50455 -330.50455 0.0029982865 0.0053222835 0.0052939361 -0.0016213602 -330.50455 0 827425 -330.50455 -330.50455 -0.0025113904 -0.013358396 -0.0066986195 0.012522844 -330.50455 0 Loop time of 0.507287 on 1 procs for 552 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 = -330.503409561 -330.504545107 -330.504545107 Force two-norm initial, final = 0.586913 3.37541e-05 Force max component initial, final = 0.413951 1.65287e-05 Final line search alpha, max atom move = 1 1.65287e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37149 | 0.37149 | 0.37149 | 0.0 | 73.23 Neigh | 0.06598 | 0.06598 | 0.06598 | 0.0 | 13.01 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 2.85 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.11 Other | | 0.05472 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827425 -330.51888 -330.51888 -63.987645 228.47572 -251.0814 -169.35726 -330.51888 0 827500 -330.51929 -330.51929 -4.2854324 -5.4864212 -3.3457282 -4.0241476 -330.51929 0 827600 -330.5193 -330.5193 -2.5228406 -0.1824682 -5.2419645 -2.1440891 -330.5193 0 827700 -330.5193 -330.5193 0.036637863 0.1050337 0.045369648 -0.04048976 -330.5193 0 827800 -330.5193 -330.5193 0.0017146505 0.00052826003 0.0029528237 0.0016628677 -330.5193 0 827824 -330.5193 -330.5193 -6.4616965e-05 0.00022607724 -0.0003073423 -0.00011258584 -330.5193 0 Loop time of 0.295925 on 1 procs for 399 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518882388 -330.519297895 -330.519297895 Force two-norm initial, final = 0.472863 1.75288e-06 Force max component initial, final = 0.310784 4.78569e-07 Final line search alpha, max atom move = 1 4.78569e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24013 | 0.24013 | 0.24013 | 0.0 | 81.14 Neigh | 0.018112 | 0.018112 | 0.018112 | 0.0 | 6.12 Comm | 0.010459 | 0.010459 | 0.010459 | 0.0 | 3.53 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.12 Other | | 0.02681 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 827824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827824 -330.51458 -330.51458 19.836705 242.67324 -235.90072 52.737591 -330.51458 0 827900 -330.51475 -330.51475 2.8329578 1.9370386 2.7660801 3.7957547 -330.51475 0 828000 -330.51475 -330.51475 -0.84333639 -0.37559619 -0.99395682 -1.1604562 -330.51475 0 828100 -330.51475 -330.51475 -0.3994952 0.14045137 -0.13961951 -1.1993175 -330.51475 0 828200 -330.51475 -330.51475 0.77645664 0.73458791 -0.12993268 1.7247147 -330.51475 0 828300 -330.51475 -330.51475 0.74874616 0.3834889 0.6289302 1.2338194 -330.51475 0 828400 -330.51475 -330.51475 0.53625332 0.661525 0.22512266 0.72211229 -330.51475 0 828500 -330.51475 -330.51475 0.45817169 0.54114798 0.4001992 0.43316788 -330.51475 0 828600 -330.51475 -330.51475 -0.018334818 -0.0024791052 0.0028060273 -0.055331377 -330.51475 0 828700 -330.51475 -330.51475 -0.00016640457 -0.00016203473 -6.4420978e-05 -0.00027275801 -330.51475 0 828800 -330.51475 -330.51475 -8.3581103e-07 -1.363732e-05 1.0239763e-05 8.9012431e-07 -330.51475 0 828900 -330.51475 -330.51475 1.9847786e-07 9.008369e-07 3.805534e-07 -6.8595672e-07 -330.51475 0 828954 -330.51475 -330.51475 1.5863118e-08 1.2940069e-08 3.1364101e-09 3.1512875e-08 -330.51475 0 Loop time of 1.54699 on 1 procs for 1130 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.514577507 -330.514751427 -330.514751427 Force two-norm initial, final = 0.424812 8.37876e-11 Force max component initial, final = 0.300357 3.90026e-11 Final line search alpha, max atom move = 1 3.90026e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 88.09 Neigh | 0.0043101 | 0.0043101 | 0.0043101 | 0.0 | 0.28 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 1.80 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.08 Other | | 0.1506 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828954 -330.48416 -330.48416 178.2412 296.17874 -210.79739 449.34223 -330.48416 0 829000 -330.48596 -330.48596 2.1805424 19.423094 -7.0334066 -5.8480602 -330.48596 0 829100 -330.48606 -330.48606 0.40575939 -0.030300801 0.9934919 0.25408706 -330.48606 0 829200 -330.48607 -330.48607 0.35772995 0.30506107 0.41664432 0.35148444 -330.48607 0 829300 -330.48607 -330.48607 -0.0062780368 -0.0064943862 -0.025967728 0.013628004 -330.48607 0 829382 -330.48607 -330.48607 -0.0052674626 0.0088913049 -0.0091631882 -0.015530504 -330.48607 0 Loop time of 0.399265 on 1 procs for 428 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 = -330.484164193 -330.48606644 -330.48606644 Force two-norm initial, final = 0.73289 2.52894e-05 Force max component initial, final = 0.556161 1.92194e-05 Final line search alpha, max atom move = 1 1.92194e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31351 | 0.31351 | 0.31351 | 0.0 | 78.52 Neigh | 0.034931 | 0.034931 | 0.034931 | 0.0 | 8.75 Comm | 0.013146 | 0.013146 | 0.013146 | 0.0 | 3.29 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.03713 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 829382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829382 -330.42349 -330.42349 391.89725 356.98776 -171.72118 990.42517 -330.42349 0 829400 -330.42984 -330.42984 152.14397 235.88772 56.719039 163.82516 -330.42984 0 829500 -330.43074 -330.43074 0.52244655 -0.4586575 2.5188346 -0.49283746 -330.43074 0 829600 -330.43075 -330.43075 1.189726 2.3043953 -0.597908 1.8626908 -330.43075 0 829700 -330.43075 -330.43075 -0.47871141 -0.1006457 -0.38917486 -0.94631366 -330.43075 0 829800 -330.43075 -330.43075 0.17395226 0.274086 0.16741206 0.080358731 -330.43075 0 829900 -330.43075 -330.43075 -0.0073243506 -0.0099374862 -0.011196453 -0.00083911248 -330.43075 0 830000 -330.43075 -330.43075 -0.0074250775 0.0061422794 -0.012058714 -0.016358798 -330.43075 0 830006 -330.43075 -330.43075 -0.043950275 -0.046164284 -0.063146028 -0.022540512 -330.43075 0 Loop time of 1.00107 on 1 procs for 624 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 = -330.423493409 -330.430753396 -330.430753396 Force two-norm initial, final = 1.36409 0.000101702 Force max component initial, final = 1.22605 7.82175e-05 Final line search alpha, max atom move = 1 7.82175e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81789 | 0.81789 | 0.81789 | 0.0 | 81.70 Neigh | 0.070061 | 0.070061 | 0.070061 | 0.0 | 7.00 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 1.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.06 Other | | 0.0948 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 99 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 : 830006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830006 -330.34123 -330.34123 496.75221 308.47132 -125.24345 1307.0288 -330.34123 0 830100 -330.35292 -330.35292 -0.63672746 6.8846963 11.017118 -19.811997 -330.35292 0 830200 -330.35297 -330.35297 0.70257353 0.42182475 1.9460668 -0.26017094 -330.35297 0 830300 -330.35297 -330.35297 1.1382178 -0.46589122 0.8505469 3.0299977 -330.35297 0 830400 -330.35298 -330.35298 -0.1922537 -0.83815332 -0.1891462 0.45053841 -330.35298 0 830500 -330.35298 -330.35298 0.063022374 0.041422706 0.032661298 0.11498312 -330.35298 0 830600 -330.35298 -330.35298 0.026761469 0.018175968 -0.034667068 0.096775507 -330.35298 0 830700 -330.35298 -330.35298 0.0014351433 0.0012528158 -0.0034250255 0.0064776395 -330.35298 0 830789 -330.35298 -330.35298 -8.3986434e-06 0.00037669556 -0.00032771732 -7.4174167e-05 -330.35298 0 Loop time of 1.16069 on 1 procs for 783 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 = -330.341230168 -330.352975905 -330.352975905 Force two-norm initial, final = 1.73044 6.26837e-07 Force max component initial, final = 1.61842 4.66644e-07 Final line search alpha, max atom move = 1 4.66644e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97807 | 0.97807 | 0.97807 | 0.0 | 84.27 Neigh | 0.082711 | 0.082711 | 0.082711 | 0.0 | 7.13 Comm | 0.032279 | 0.032279 | 0.032279 | 0.0 | 2.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.06 Other | | 0.0668 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830789 -330.24642 -330.24642 531.49825 221.05509 -79.837211 1453.2769 -330.24642 0 830800 -330.25862 -330.25862 -154.44822 -97.944815 -193.36622 -172.03364 -330.25862 0 830900 -330.26037 -330.26037 -1.4230726 -0.58077648 -0.022628481 -3.6658129 -330.26037 0 831000 -330.26041 -330.26041 -0.20397661 1.1013745 1.3743938 -3.087698 -330.26041 0 831100 -330.26041 -330.26041 -0.46447257 1.8597019 -0.78627386 -2.4668458 -330.26041 0 831200 -330.26041 -330.26041 -0.043034304 -0.048864775 -0.042038666 -0.03819947 -330.26041 0 831300 -330.26041 -330.26041 -6.2307349e-05 0.00011328571 -0.0035984471 0.0032982394 -330.26041 0 831400 -330.26041 -330.26041 1.4080172e-05 1.3702329e-05 1.8318492e-05 1.0219695e-05 -330.26041 0 831500 -330.26041 -330.26041 -3.9148089e-10 2.6751095e-09 -8.7042246e-09 4.8546725e-09 -330.26041 0 831505 -330.26041 -330.26041 -2.6073587e-08 -2.9395019e-08 -5.6683311e-08 7.8575684e-09 -330.26041 0 Loop time of 0.839325 on 1 procs for 716 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 = -330.246424417 -330.260407648 -330.260407648 Force two-norm initial, final = 1.8922 1.25916e-10 Force max component initial, final = 1.80013 7.02479e-11 Final line search alpha, max atom move = 1 7.02479e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6349 | 0.6349 | 0.6349 | 0.0 | 75.64 Neigh | 0.096136 | 0.096136 | 0.096136 | 0.0 | 11.45 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 2.21 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.08 Other | | 0.08893 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 105 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 : 831505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831505 -330.14633 -330.14633 539.41324 146.75237 -36.513837 1508.0012 -330.14633 0 831600 -330.16088 -330.16088 -14.644287 3.5376466 -31.742966 -15.727543 -330.16088 0 831700 -330.1609 -330.1609 -0.49124226 -0.38845575 -0.04692783 -1.0383432 -330.1609 0 831800 -330.1609 -330.1609 -0.026120047 0.051702089 -0.017386713 -0.11267552 -330.1609 0 831900 -330.1609 -330.1609 -0.075308832 0.036901547 -0.018815244 -0.2440128 -330.1609 0 832000 -330.1609 -330.1609 -0.016303792 -0.039905106 -0.017286095 0.0082798254 -330.1609 0 832100 -330.1609 -330.1609 0.00022253206 -0.0016947422 0.00061069069 0.0017516477 -330.1609 0 832200 -330.1609 -330.1609 0.00031349966 0.00054872335 0.00042729873 -3.5523115e-05 -330.1609 0 832300 -330.1609 -330.1609 -3.7433181e-05 -2.8764108e-05 -4.2975842e-05 -4.0559593e-05 -330.1609 0 832365 -330.1609 -330.1609 1.1320138e-08 -1.3959894e-07 6.2688259e-08 1.108711e-07 -330.1609 0 Loop time of 0.868039 on 1 procs for 860 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 = -330.146329559 -330.160901338 -330.160901338 Force two-norm initial, final = 1.9491 2.66914e-10 Force max component initial, final = 1.8686 1.73089e-10 Final line search alpha, max atom move = 1 1.73089e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67369 | 0.67369 | 0.67369 | 0.0 | 77.61 Neigh | 0.054067 | 0.054067 | 0.054067 | 0.0 | 6.23 Comm | 0.032545 | 0.032545 | 0.032545 | 0.0 | 3.75 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.1068 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832365 -330.0476 -330.0476 535.61571 100.90947 2.2445989 1503.693 -330.0476 0 832400 -330.06095 -330.06095 -32.841934 -103.62468 10.832113 -5.733238 -330.06095 0 832500 -330.06158 -330.06158 -17.981266 -38.581887 9.4110499 -24.77296 -330.06158 0 832600 -330.06159 -330.06159 1.227681 1.4114745 -0.52144277 2.7930115 -330.06159 0 832700 -330.06159 -330.06159 1.0582958 2.2265048 2.4717233 -1.5233406 -330.06159 0 832800 -330.06159 -330.06159 0.30647825 0.19857253 0.45201062 0.26885161 -330.06159 0 832900 -330.06159 -330.06159 0.064942469 -0.026919449 0.22067691 0.0010699411 -330.06159 0 833000 -330.06159 -330.06159 0.04303453 0.090065748 0.030317937 0.0087199035 -330.06159 0 833100 -330.06159 -330.06159 0.023482163 -0.036082385 0.06889295 0.037635923 -330.06159 0 833200 -330.06159 -330.06159 -6.1312867e-07 0.00012274715 -9.8314696e-05 -2.6271845e-05 -330.06159 0 833300 -330.06159 -330.06159 -7.1478171e-07 -7.708753e-06 -4.3065148e-06 9.8709226e-06 -330.06159 0 833328 -330.06159 -330.06159 -1.0267739e-07 2.931476e-07 -1.165905e-07 -4.8458927e-07 -330.06159 0 Loop time of 1.06469 on 1 procs for 963 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 = -330.047600269 -330.061594559 -330.061594559 Force two-norm initial, final = 1.93758 1.70495e-09 Force max component initial, final = 1.86398 6.00554e-10 Final line search alpha, max atom move = 1 6.00554e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93901 | 0.93901 | 0.93901 | 0.0 | 88.20 Neigh | 0.03406 | 0.03406 | 0.03406 | 0.0 | 3.20 Comm | 0.022873 | 0.022873 | 0.022873 | 0.0 | 2.15 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.09 Other | | 0.06761 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 833328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833328 -329.95547 -329.95547 513.05357 67.423863 27.633328 1444.1035 -329.95547 0 833400 -329.96779 -329.96779 -5.6327725 -49.040426 -2.9520731 35.094182 -329.96779 0 833500 -329.96795 -329.96795 -0.13803525 -0.6218778 0.019306982 0.18846506 -329.96795 0 833600 -329.96795 -329.96795 0.1267741 0.3253601 -0.10957697 0.16453915 -329.96795 0 833700 -329.96795 -329.96795 -0.016261231 -0.018993077 -0.012663696 -0.017126921 -329.96795 0 833800 -329.96795 -329.96795 2.4687434e-05 2.284492e-05 1.611893e-05 3.5098452e-05 -329.96795 0 833900 -329.96795 -329.96795 -1.1960417e-07 -1.7322386e-07 -1.1578296e-08 -1.7401037e-07 -329.96795 0 833951 -329.96795 -329.96795 4.4220968e-09 7.4666471e-09 -4.9441607e-08 5.5241251e-08 -329.96795 0 Loop time of 0.714408 on 1 procs for 623 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 = -329.955466244 -329.967947442 -329.967947442 Force two-norm initial, final = 1.8579 9.43764e-11 Force max component initial, final = 1.79084 6.84922e-11 Final line search alpha, max atom move = 1 6.84922e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54381 | 0.54381 | 0.54381 | 0.0 | 76.12 Neigh | 0.039452 | 0.039452 | 0.039452 | 0.0 | 5.52 Comm | 0.031015 | 0.031015 | 0.031015 | 0.0 | 4.34 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.09 Other | | 0.09935 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 833951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833951 -329.87258 -329.87258 464.7096 26.344787 35.024048 1332.76 -329.87258 0 834000 -329.88272 -329.88272 18.979172 30.932718 24.17225 1.8325459 -329.88272 0 834100 -329.8829 -329.8829 4.6750325 14.749621 -11.613463 10.888939 -329.8829 0 834200 -329.88292 -329.88292 -0.57246847 -0.12373908 -1.7520525 0.15838617 -329.88292 0 834300 -329.88292 -329.88292 -0.19214471 0.077451163 -0.09299609 -0.56088919 -329.88292 0 834400 -329.88292 -329.88292 0.043180424 0.093279837 0.061264136 -0.025002702 -329.88292 0 834500 -329.88292 -329.88292 0.00012719259 0.00010009332 0.00013218504 0.00014929941 -329.88292 0 834600 -329.88292 -329.88292 8.6148328e-08 5.198419e-07 -8.7997597e-07 6.1857906e-07 -329.88292 0 834700 -329.88292 -329.88292 -3.2197563e-09 1.2675762e-07 -1.5950529e-07 2.3088404e-08 -329.88292 0 834759 -329.88292 -329.88292 7.2671517e-09 7.0418125e-09 6.6931791e-09 8.0664635e-09 -329.88292 0 Loop time of 0.681094 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.872576007 -329.882915582 -329.882915582 Force two-norm initial, final = 1.71258 1.62491e-11 Force max component initial, final = 1.65342 1.00057e-11 Final line search alpha, max atom move = 1 1.00057e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55704 | 0.55704 | 0.55704 | 0.0 | 81.79 Neigh | 0.03731 | 0.03731 | 0.03731 | 0.0 | 5.48 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 3.15 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.06426 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 834759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834759 -329.87963 -329.87963 17.837815 6.8468962 -6.7376046 53.404153 -329.87963 0 834800 -329.87965 -329.87965 0.33327288 0.3173155 2.0448087 -1.3623056 -329.87965 0 834900 -329.87965 -329.87965 1.3994231 1.5073369 1.2487044 1.442228 -329.87965 0 835000 -329.87965 -329.87965 0.030111885 0.26650678 -0.036324609 -0.13984652 -329.87965 0 835100 -329.87965 -329.87965 -0.16896054 -0.21629941 -0.14298097 -0.14760124 -329.87965 0 835200 -329.87965 -329.87965 -0.00030514256 0.00034336119 2.0217696e-05 -0.0012790066 -329.87965 0 835300 -329.87965 -329.87965 9.5038887e-05 -7.8554253e-05 0.00021779249 0.00014587842 -329.87965 0 835333 -329.87965 -329.87965 -1.0345745e-07 -1.3785328e-07 4.2259074e-07 -5.951098e-07 -329.87965 0 Loop time of 0.588082 on 1 procs for 574 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 = -329.879632379 -329.879648861 -329.879648861 Force two-norm initial, final = 0.0693161 1.58166e-08 Force max component initial, final = 0.0662777 4.55283e-09 Final line search alpha, max atom move = 1 4.55283e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51788 | 0.51788 | 0.51788 | 0.0 | 88.06 Neigh | 0.0082116 | 0.0082116 | 0.0082116 | 0.0 | 1.40 Comm | 0.014266 | 0.014266 | 0.014266 | 0.0 | 2.43 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.04703 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 835333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835333 -329.79606 -329.79606 399.5537 -18.228325 29.241782 1187.6476 -329.79606 0 835400 -329.80401 -329.80401 2.7320763 -1.5434372 4.0533924 5.6862738 -329.80401 0 835500 -329.80409 -329.80409 -0.71001581 -3.6227293 1.990429 -0.49774712 -329.80409 0 835600 -329.80409 -329.80409 0.062630906 0.16273028 0.099092891 -0.073930452 -329.80409 0 835700 -329.80409 -329.80409 0.00053782617 0.0063465871 -0.012120519 0.0073874106 -329.80409 0 835797 -329.80409 -329.80409 -0.00066847679 4.3208249e-05 -0.00021116853 -0.0018374701 -329.80409 0 Loop time of 0.466556 on 1 procs for 464 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 = -329.796058071 -329.804089908 -329.804089908 Force two-norm initial, final = 1.52539 4.35486e-06 Force max component initial, final = 1.47396 2.28014e-06 Final line search alpha, max atom move = 1 2.28014e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3678 | 0.3678 | 0.3678 | 0.0 | 78.83 Neigh | 0.046918 | 0.046918 | 0.046918 | 0.0 | 10.06 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 2.82 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.11 Other | | 0.03813 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 835797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835797 -329.73208 -329.73208 335.09784 -48.984918 27.804236 1026.4742 -329.73208 0 835800 -329.73298 -329.73298 448.61391 359.98598 308.17594 677.67982 -329.73298 0 835900 -329.738 -329.738 -4.3564555 -11.291115 -0.89359112 -0.88466015 -329.738 0 836000 -329.73801 -329.73801 -1.107591 -0.85927182 -2.786326 0.32282484 -329.73801 0 836100 -329.73801 -329.73801 -0.62770473 -1.4669275 0.58021794 -0.99640462 -329.73801 0 836200 -329.73801 -329.73801 0.30191734 0.070148301 0.71583045 0.11977326 -329.73801 0 836300 -329.73801 -329.73801 0.32259711 0.59017288 0.028872932 0.34874551 -329.73801 0 836400 -329.73801 -329.73801 0.0054030303 0.0047475568 0.0039679797 0.0074935543 -329.73801 0 836500 -329.73801 -329.73801 0.00096624857 0.0089610118 -0.0073129566 0.0012506905 -329.73801 0 836600 -329.73801 -329.73801 -7.7135872e-08 -3.546345e-06 -4.1771044e-06 7.4920418e-06 -329.73801 0 836700 -329.73801 -329.73801 -2.1456516e-08 1.072607e-08 -2.0732736e-08 -5.4362882e-08 -329.73801 0 836701 -329.73801 -329.73801 3.2293214e-09 -2.0032571e-08 -6.455808e-09 3.6176343e-08 -329.73801 0 Loop time of 1.46238 on 1 procs for 904 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 = -329.732081009 -329.738008888 -329.738008888 Force two-norm initial, final = 1.31941 7.67287e-11 Force max component initial, final = 1.27434 4.4907e-11 Final line search alpha, max atom move = 1 4.4907e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 78.81 Neigh | 0.10191 | 0.10191 | 0.10191 | 0.0 | 6.97 Comm | 0.039742 | 0.039742 | 0.039742 | 0.0 | 2.72 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.06 Other | | 0.1671 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 836701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836701 -329.67733 -329.67733 277.49244 -59.095507 31.020821 860.55202 -329.67733 0 836800 -329.68146 -329.68146 -3.5289026 -4.8159351 -5.3403428 -0.4304298 -329.68146 0 836900 -329.68148 -329.68148 -0.04216307 0.15577735 -0.15877155 -0.12349501 -329.68148 0 837000 -329.68148 -329.68148 0.047385597 0.038269439 0.20894754 -0.10506019 -329.68148 0 837065 -329.68148 -329.68148 -0.00015532272 0.0016689506 0.00084152814 -0.0029764468 -329.68148 0 Loop time of 0.633788 on 1 procs for 364 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 = -329.677332524 -329.681481541 -329.681481541 Force two-norm initial, final = 1.10754 4.92853e-06 Force max component initial, final = 1.06865 3.69589e-06 Final line search alpha, max atom move = 1 3.69589e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44499 | 0.44499 | 0.44499 | 0.0 | 70.21 Neigh | 0.048935 | 0.048935 | 0.048935 | 0.0 | 7.72 Comm | 0.010568 | 0.010568 | 0.010568 | 0.0 | 1.67 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.06 Other | | 0.1289 | | | 20.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837065 -329.63211 -329.63211 225.4801 -51.665797 35.161175 692.94492 -329.63211 0 837100 -329.63471 -329.63471 -15.663677 -17.338428 -7.3508377 -22.301766 -329.63471 0 837200 -329.63481 -329.63481 -0.49553126 -0.045013539 -0.79012026 -0.65145999 -329.63481 0 837300 -329.63481 -329.63481 -0.07372604 -0.077299812 -0.14388037 2.0610666e-06 -329.63481 0 837400 -329.63481 -329.63481 0.0063605284 0.011976474 0.0032275123 0.0038775989 -329.63481 0 837500 -329.63481 -329.63481 2.0833676e-09 -5.6708629e-07 2.0078312e-07 3.7255327e-07 -329.63481 0 837590 -329.63481 -329.63481 5.3038148e-08 2.8265377e-08 6.8498648e-08 6.2350419e-08 -329.63481 0 Loop time of 0.831709 on 1 procs for 525 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 = -329.632114276 -329.634814188 -329.634814188 Force two-norm initial, final = 0.892686 1.20692e-10 Force max component initial, final = 0.860713 8.50954e-11 Final line search alpha, max atom move = 1 8.50954e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68139 | 0.68139 | 0.68139 | 0.0 | 81.93 Neigh | 0.066926 | 0.066926 | 0.066926 | 0.0 | 8.05 Comm | 0.029164 | 0.029164 | 0.029164 | 0.0 | 3.51 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.06 Other | | 0.05366 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 837590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837590 -329.59695 -329.59695 177.70136 -28.418831 35.619322 525.9036 -329.59695 0 837600 -329.59824 -329.59824 -28.881982 -271.23112 -1.3031249 185.8883 -329.59824 0 837700 -329.59851 -329.59851 -7.5064431 -0.48109521 -20.533437 -1.504797 -329.59851 0 837800 -329.59852 -329.59852 0.3014425 0.14642599 0.71694198 0.040959524 -329.59852 0 837900 -329.59852 -329.59852 0.29849497 0.39722072 0.59260655 -0.094342351 -329.59852 0 838000 -329.59852 -329.59852 0.042855354 0.043052102 0.045152912 0.040361049 -329.59852 0 838100 -329.59852 -329.59852 0.00086480535 0.0012959879 0.00096036585 0.00033806226 -329.59852 0 838200 -329.59852 -329.59852 3.4539554e-05 0.00030077141 -0.00018622141 -1.0931348e-05 -329.59852 0 838300 -329.59852 -329.59852 7.0302635e-07 5.1840541e-06 2.4837313e-06 -5.5587064e-06 -329.59852 0 838400 -329.59852 -329.59852 3.4638224e-08 -2.4497239e-08 1.1877542e-07 9.636492e-09 -329.59852 0 838455 -329.59852 -329.59852 2.4815554e-08 4.1445142e-08 1.8858527e-08 1.4142993e-08 -329.59852 0 Loop time of 1.34086 on 1 procs for 865 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 = -329.596949832 -329.598522873 -329.598522873 Force two-norm initial, final = 0.677361 5.98e-11 Force max component initial, final = 0.653357 5.15009e-11 Final line search alpha, max atom move = 1 5.15009e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1565 | 1.1565 | 1.1565 | 0.0 | 86.25 Neigh | 0.066024 | 0.066024 | 0.066024 | 0.0 | 4.92 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 1.76 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.09355 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838455 -329.57264 -329.57264 130.68944 3.1257853 29.809883 359.13264 -329.57264 0 838500 -329.57336 -329.57336 14.070055 -0.85081469 23.436629 19.624352 -329.57336 0 838600 -329.57339 -329.57339 0.8978194 1.4929308 0.17144634 1.029081 -329.57339 0 838700 -329.57339 -329.57339 0.14370095 -0.096245553 0.61691198 -0.089563594 -329.57339 0 838740 -329.57339 -329.57339 0.062537268 0.0465711 0.079558212 0.061482491 -329.57339 0 Loop time of 0.58437 on 1 procs for 285 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 = -329.572640073 -329.573390511 -329.573390511 Force two-norm initial, final = 0.462601 0.00018239 Force max component initial, final = 0.44624 9.88649e-05 Final line search alpha, max atom move = 1 9.88649e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4869 | 0.4869 | 0.4869 | 0.0 | 83.32 Neigh | 0.035551 | 0.035551 | 0.035551 | 0.0 | 6.08 Comm | 0.009563 | 0.009563 | 0.009563 | 0.0 | 1.64 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.012609 | 0.012609 | 0.012609 | 0.0 | 2.16 Other | | 0.03968 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 838740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838740 -329.56007 -329.56007 74.157595 18.203669 17.22547 187.04365 -329.56007 0 838800 -329.56029 -329.56029 -7.6179659 5.2780361 -11.104407 -17.027527 -329.56029 0 838900 -329.56029 -329.56029 -0.95205838 0.25384249 -0.95493607 -2.1550815 -329.56029 0 839000 -329.56029 -329.56029 -0.090680706 -0.050325091 0.0243653 -0.24608233 -329.56029 0 839100 -329.56029 -329.56029 -0.0031915248 -0.0077746628 -0.0072655178 0.0054656061 -329.56029 0 839144 -329.56029 -329.56029 0.0058639398 0.0032634803 0.0076318342 0.0066965048 -329.56029 0 Loop time of 0.748592 on 1 procs for 404 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.560071833 -329.56028948 -329.56028948 Force two-norm initial, final = 0.242569 1.40625e-05 Force max component initial, final = 0.232439 9.4847e-06 Final line search alpha, max atom move = 1 9.4847e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63756 | 0.63756 | 0.63756 | 0.0 | 85.17 Neigh | 0.043728 | 0.043728 | 0.043728 | 0.0 | 5.84 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 1.61 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.07 Other | | 0.05465 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 36 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 : 839144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839144 -329.55973 -329.55973 3.2852765 2.0696981 -0.23298602 8.0191175 -329.55973 0 839200 -329.55975 -329.55975 0.49270126 0.71419108 -0.25912186 1.0230346 -329.55975 0 839300 -329.55975 -329.55975 0.072893068 0.06393772 0.074958783 0.079782699 -329.55975 0 839400 -329.55975 -329.55975 0.0003091831 0.00032916149 0.00033470846 0.00026367936 -329.55975 0 839500 -329.55975 -329.55975 -4.0403561e-07 -4.9109575e-06 4.6399518e-06 -9.4110116e-07 -329.55975 0 839600 -329.55975 -329.55975 -5.5814726e-08 -4.7419877e-08 -7.4478122e-08 -4.554618e-08 -329.55975 0 839639 -329.55975 -329.55975 1.0383775e-08 -1.5368457e-08 -1.4402628e-08 6.0922412e-08 -329.55975 0 Loop time of 0.673529 on 1 procs for 495 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 = -329.559733961 -329.559749098 -329.559749098 Force two-norm initial, final = 0.0192725 8.05547e-11 Force max component initial, final = 0.00996607 7.57137e-11 Final line search alpha, max atom move = 1 7.57137e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.565 | 0.565 | 0.565 | 0.0 | 83.89 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 3.47 Comm | 0.013684 | 0.013684 | 0.013684 | 0.0 | 2.03 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.08 Other | | 0.0708 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839639 -329.57162 -329.57162 -67.028162 -16.819889 -18.041228 -166.22337 -329.57162 0 839700 -329.5718 -329.5718 -1.9606821 0.21774699 -0.31507693 -5.7847164 -329.5718 0 839800 -329.5718 -329.5718 -1.1785861 -0.18453325 -1.8007315 -1.5504937 -329.5718 0 839900 -329.5718 -329.5718 -0.10732765 -0.22952591 -0.053534706 -0.038922326 -329.5718 0 840000 -329.5718 -329.5718 0.12336579 0.93764793 -0.10470588 -0.46284468 -329.5718 0 840100 -329.5718 -329.5718 -0.0012308215 -0.0089913401 0.021214267 -0.015915391 -329.5718 0 840183 -329.5718 -329.5718 0.00072852498 0.0010338574 0.00056654449 0.000585173 -329.5718 0 Loop time of 0.978627 on 1 procs for 544 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571620697 -329.571802389 -329.571802389 Force two-norm initial, final = 0.216114 1.69232e-06 Force max component initial, final = 0.206581 1.28479e-06 Final line search alpha, max atom move = 1 1.28479e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82062 | 0.82062 | 0.82062 | 0.0 | 83.85 Neigh | 0.035926 | 0.035926 | 0.035926 | 0.0 | 3.67 Comm | 0.027766 | 0.027766 | 0.027766 | 0.0 | 2.84 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.09354 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840183 -329.59532 -329.59532 -121.03962 -6.6737831 -31.76963 -324.67545 -329.59532 0 840200 -329.59593 -329.59593 -5.2851388 13.488165 -7.6428679 -21.700713 -329.59593 0 840300 -329.59599 -329.59599 -3.4253258 -4.2411201 -4.6240882 -1.4107691 -329.59599 0 840400 -329.59599 -329.59599 -0.49097234 -0.9841653 -1.109138 0.62038632 -329.59599 0 840500 -329.59599 -329.59599 -0.20950607 -0.82019629 -0.92033917 1.1120172 -329.59599 0 840600 -329.59599 -329.59599 -0.23540223 -0.27999443 -0.11809541 -0.30811684 -329.59599 0 840637 -329.59599 -329.59599 0.11313407 0.06773245 0.13012845 0.14154133 -329.59599 0 Loop time of 0.503096 on 1 procs for 454 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 = -329.595324202 -329.595988962 -329.595988962 Force two-norm initial, final = 0.419013 0.000266063 Force max component initial, final = 0.403478 0.000175894 Final line search alpha, max atom move = 1 0.000175894 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36244 | 0.36244 | 0.36244 | 0.0 | 72.04 Neigh | 0.067199 | 0.067199 | 0.067199 | 0.0 | 13.36 Comm | 0.014459 | 0.014459 | 0.014459 | 0.0 | 2.87 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.11 Other | | 0.05832 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 840637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840637 -329.6301 -329.6301 -162.32215 22.335026 -38.682079 -470.6194 -329.6301 0 840700 -329.63148 -329.63148 -6.1660601 -14.470374 -2.3856415 -1.6421649 -329.63148 0 840800 -329.63151 -329.63151 0.15457478 -1.091952 -0.02544924 1.5811255 -329.63151 0 840900 -329.63151 -329.63151 -0.68465491 0.24821866 -1.7569646 -0.54521876 -329.63151 0 841000 -329.63151 -329.63151 -0.013137292 -0.021123225 -0.011844967 -0.0064436855 -329.63151 0 841100 -329.63151 -329.63151 -0.00035660931 0.0015649459 0.00012675419 -0.0027615281 -329.63151 0 841200 -329.63151 -329.63151 5.9797754e-05 -0.00010553796 -9.6178514e-06 0.00029454908 -329.63151 0 841300 -329.63151 -329.63151 -9.6610822e-06 -8.5003666e-07 1.522376e-06 -2.9655586e-05 -329.63151 0 841368 -329.63151 -329.63151 1.5726394e-06 1.6206149e-06 1.6453858e-06 1.4519174e-06 -329.63151 0 Loop time of 0.96351 on 1 procs for 731 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 = -329.630097489 -329.631507297 -329.631507297 Force two-norm initial, final = 0.606858 4.11352e-09 Force max component initial, final = 0.584776 2.04426e-09 Final line search alpha, max atom move = 1 2.04426e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81152 | 0.81152 | 0.81152 | 0.0 | 84.23 Neigh | 0.034721 | 0.034721 | 0.034721 | 0.0 | 3.60 Comm | 0.033821 | 0.033821 | 0.033821 | 0.0 | 3.51 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.08 Other | | 0.0825 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 841368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841368 -329.67527 -329.67527 -202.95568 44.042451 -39.070206 -613.83928 -329.67527 0 841400 -329.67761 -329.67761 -3.0890724 -2.0320052 -8.1374814 0.90226941 -329.67761 0 841500 -329.6777 -329.6777 0.90756706 -0.86794695 -0.024092758 3.6147409 -329.6777 0 841600 -329.6777 -329.6777 0.05842703 0.08011512 0.16994066 -0.074774695 -329.6777 0 841700 -329.6777 -329.6777 -0.04901558 0.040478603 0.09644562 -0.28397096 -329.6777 0 841800 -329.6777 -329.6777 -0.0053484513 -0.0076005832 -0.0028109234 -0.0056338472 -329.6777 0 841810 -329.6777 -329.6777 -4.2803625e-05 -0.0016826117 -0.0030474166 0.0046016175 -329.6777 0 Loop time of 0.685219 on 1 procs for 442 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.675271424 -329.67770269 -329.67770269 Force two-norm initial, final = 0.791247 7.64704e-06 Force max component initial, final = 0.762617 5.71723e-06 Final line search alpha, max atom move = 1 5.71723e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56072 | 0.56072 | 0.56072 | 0.0 | 81.83 Neigh | 0.030921 | 0.030921 | 0.030921 | 0.0 | 4.51 Comm | 0.043535 | 0.043535 | 0.043535 | 0.0 | 6.35 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.07 Other | | 0.04948 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 841810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841810 -329.73059 -329.73059 -247.48358 49.544074 -34.428117 -757.5667 -329.73059 0 841900 -329.73434 -329.73434 14.005924 22.949349 8.1798876 10.888536 -329.73434 0 842000 -329.73435 -329.73435 0.14350469 1.3074302 0.023126102 -0.90004223 -329.73435 0 842100 -329.73435 -329.73435 0.60567848 0.97546932 0.55082921 0.29073691 -329.73435 0 842200 -329.73435 -329.73435 -0.088535293 -0.10046758 -0.089986659 -0.075151639 -329.73435 0 842300 -329.73435 -329.73435 -0.044299446 0.014239928 -0.083343513 -0.063794753 -329.73435 0 842400 -329.73435 -329.73435 -0.004416964 -0.0049129704 -0.0009830921 -0.0073548294 -329.73435 0 842411 -329.73435 -329.73435 0.0028954458 0.013184099 -0.0087107905 0.0042130288 -329.73435 0 Loop time of 0.843172 on 1 procs for 601 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 = -329.730586419 -329.734350544 -329.734350544 Force two-norm initial, final = 0.974717 2.0915e-05 Force max component initial, final = 0.940996 1.63704e-05 Final line search alpha, max atom move = 1 1.63704e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72855 | 0.72855 | 0.72855 | 0.0 | 86.41 Neigh | 0.035664 | 0.035664 | 0.035664 | 0.0 | 4.23 Comm | 0.018014 | 0.018014 | 0.018014 | 0.0 | 2.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.08 Other | | 0.06012 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842411 -329.7962 -329.7962 -296.30788 39.450225 -28.864184 -899.50969 -329.7962 0 842500 -329.80156 -329.80156 2.3528466 -27.340573 50.187695 -15.788582 -329.80156 0 842600 -329.80161 -329.80161 -0.11917926 -2.7189629 -0.48498427 2.8464094 -329.80161 0 842700 -329.80162 -329.80162 -0.13727929 -0.16637502 -0.16507295 -0.080389906 -329.80162 0 842800 -329.80162 -329.80162 -0.0013865642 -0.0019754798 -0.0036967769 0.0015125642 -329.80162 0 842896 -329.80162 -329.80162 6.2708125e-05 0.00017306144 0.0001647647 -0.00014970176 -329.80162 0 Loop time of 0.394108 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796201536 -329.801616381 -329.801616381 Force two-norm initial, final = 1.15502 3.56238e-07 Force max component initial, final = 1.11704 2.14821e-07 Final line search alpha, max atom move = 1 2.14821e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31151 | 0.31151 | 0.31151 | 0.0 | 79.04 Neigh | 0.036359 | 0.036359 | 0.036359 | 0.0 | 9.23 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 3.20 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.10 Other | | 0.03316 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 842896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842896 -329.87258 -329.87258 -348.06397 13.328418 -26.751184 -1030.7691 -329.87258 0 842900 -329.8749 -329.8749 -905.9342 -1396.159 -1156.8455 -164.79809 -329.8749 0 843000 -329.87984 -329.87984 10.67273 18.132289 25.250003 -11.364101 -329.87984 0 843100 -329.87989 -329.87989 -1.8683502 1.8746377 -4.8711315 -2.6085566 -329.87989 0 843200 -329.8799 -329.8799 0.60385626 0.48212601 0.80033915 0.52910364 -329.8799 0 843298 -329.8799 -329.8799 -0.0047643346 0.02238589 -0.027798657 -0.0088802368 -329.8799 0 Loop time of 0.73958 on 1 procs for 402 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 = -329.872583834 -329.879895739 -329.879895739 Force two-norm initial, final = 1.3223 6.15732e-05 Force max component initial, final = 1.27968 3.45004e-05 Final line search alpha, max atom move = 1 3.45004e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57017 | 0.57017 | 0.57017 | 0.0 | 77.09 Neigh | 0.091142 | 0.091142 | 0.091142 | 0.0 | 12.32 Comm | 0.012669 | 0.012669 | 0.012669 | 0.0 | 1.71 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.06509 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 843298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843298 -329.96008 -329.96008 -396.13982 -24.401423 -28.158609 -1135.8594 -329.96008 0 843300 -329.96086 -329.96086 -89.386937 -141.31743 -149.38463 22.541248 -329.96086 0 843400 -329.96929 -329.96929 18.918793 18.281617 31.942669 6.5320937 -329.96929 0 843500 -329.96931 -329.96931 -5.5858868 0.78473026 -7.4793254 -10.063065 -329.96931 0 843600 -329.96931 -329.96931 -0.14785209 -0.49966303 -0.74176108 0.79786783 -329.96931 0 843700 -329.96931 -329.96931 0.042265957 0.29567361 -0.2812823 0.11240656 -329.96931 0 843800 -329.96931 -329.96931 0.036925088 0.019264774 0.05139311 0.040117381 -329.96931 0 843900 -329.96931 -329.96931 -3.2001022e-05 -5.7409934e-05 -6.80154e-05 2.9422268e-05 -329.96931 0 844000 -329.96931 -329.96931 2.6836002e-07 2.1439007e-07 2.7933504e-07 3.1135497e-07 -329.96931 0 844100 -329.96931 -329.96931 -9.5012909e-09 -1.0596719e-08 1.8458272e-08 -3.6365426e-08 -329.96931 0 844130 -329.96931 -329.96931 2.2491967e-08 1.4102953e-08 3.1494101e-08 2.1878847e-08 -329.96931 0 Loop time of 1.12443 on 1 procs for 832 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960075236 -329.9693125 -329.9693125 Force two-norm initial, final = 1.45841 5.1583e-11 Force max component initial, final = 1.40968 3.90719e-11 Final line search alpha, max atom move = 1 3.90719e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88549 | 0.88549 | 0.88549 | 0.0 | 78.75 Neigh | 0.088335 | 0.088335 | 0.088335 | 0.0 | 7.86 Comm | 0.031114 | 0.031114 | 0.031114 | 0.0 | 2.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.07 Other | | 0.1185 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844130 -330.05788 -330.05788 -427.38563 -58.862552 -23.935684 -1199.3586 -330.05788 0 844200 -330.06854 -330.06854 0.62815305 8.9993377 51.454602 -58.569481 -330.06854 0 844300 -330.06871 -330.06871 -1.2516145 -1.2549388 -1.2017438 -1.2981609 -330.06871 0 844400 -330.06871 -330.06871 -0.60983971 -0.10947267 -1.341112 -0.37893446 -330.06871 0 844500 -330.06871 -330.06871 -0.045189907 -0.032048529 -0.19040174 0.08688055 -330.06871 0 844600 -330.06871 -330.06871 -0.038394067 -0.062146328 -0.082131234 0.029095361 -330.06871 0 844700 -330.06871 -330.06871 -0.034790882 -0.033540423 -0.0044221298 -0.066410093 -330.06871 0 844800 -330.06871 -330.06871 -0.022640563 -0.0049135521 -0.010111577 -0.052896558 -330.06871 0 844900 -330.06871 -330.06871 0.015933618 0.016113326 0.016388563 0.015298964 -330.06871 0 844959 -330.06871 -330.06871 -0.0069662547 -0.0084359427 -0.0071921361 -0.0052706852 -330.06871 0 Loop time of 0.833651 on 1 procs for 829 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 = -330.057876039 -330.068712279 -330.068712279 Force two-norm initial, final = 1.54342 1.56836e-05 Force max component initial, final = 1.48793 1.04597e-05 Final line search alpha, max atom move = 1 1.04597e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69705 | 0.69705 | 0.69705 | 0.0 | 83.61 Neigh | 0.043523 | 0.043523 | 0.043523 | 0.0 | 5.22 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 2.55 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.09 Other | | 0.07091 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 102 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 : 844959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844959 -330.16276 -330.16276 -431.08774 -77.984202 -2.6372792 -1212.6417 -330.16276 0 845000 -330.17423 -330.17423 33.790346 56.320129 10.33762 34.71329 -330.17423 0 845100 -330.17451 -330.17451 4.4954406 6.0628767 1.3461643 6.0772807 -330.17451 0 845200 -330.17451 -330.17451 -1.0909948 -2.1363929 -0.28430305 -0.85228835 -330.17451 0 845300 -330.17451 -330.17451 -1.0773865 0.088603716 -1.7754663 -1.5452968 -330.17451 0 845400 -330.17452 -330.17452 0.0062818886 0.091716446 -0.16857586 0.095705085 -330.17452 0 845500 -330.17452 -330.17452 0.066179733 0.086835042 0.043673782 0.068030374 -330.17452 0 845600 -330.17452 -330.17452 -0.00012433395 0.00052659062 -0.0012457213 0.00034612881 -330.17452 0 845700 -330.17452 -330.17452 4.0524767e-07 7.5528548e-07 1.0699232e-07 3.5346521e-07 -330.17452 0 845760 -330.17452 -330.17452 7.0160749e-09 5.4243987e-09 -7.6360569e-09 2.3259883e-08 -330.17452 0 Loop time of 0.975589 on 1 procs for 801 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.162756146 -330.174515488 -330.174515488 Force two-norm initial, final = 1.5641 4.92477e-11 Force max component initial, final = 1.50383 2.88519e-11 Final line search alpha, max atom move = 1 2.88519e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81982 | 0.81982 | 0.81982 | 0.0 | 84.03 Neigh | 0.037225 | 0.037225 | 0.037225 | 0.0 | 3.82 Comm | 0.019861 | 0.019861 | 0.019861 | 0.0 | 2.04 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.08 Other | | 0.09779 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 845760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845760 -330.26874 -330.26874 -411.76892 -95.621943 33.443994 -1173.1288 -330.26874 0 845800 -330.28019 -330.28019 121.72162 170.74031 -16.769149 211.19369 -330.28019 0 845900 -330.28053 -330.28053 1.3715344 1.9123436 1.4476003 0.7546595 -330.28053 0 846000 -330.28053 -330.28053 -1.2955609 -0.30368589 -2.0730301 -1.5099666 -330.28053 0 846100 -330.28053 -330.28053 -0.64430991 -1.309422 -0.80467138 0.18116366 -330.28053 0 846200 -330.28053 -330.28053 0.0013952054 0.0040726167 -0.0090413302 0.0091543296 -330.28053 0 846300 -330.28053 -330.28053 0.0013917611 5.9963607e-05 0.0022670911 0.0018482287 -330.28053 0 846400 -330.28053 -330.28053 7.3750779e-05 5.6367133e-05 8.851731e-05 7.6367894e-05 -330.28053 0 846500 -330.28053 -330.28053 -9.121436e-06 -9.2111622e-06 -8.9994902e-06 -9.1536557e-06 -330.28053 0 846593 -330.28053 -330.28053 3.504944e-09 4.3614026e-09 3.4666029e-09 2.6868265e-09 -330.28053 0 Loop time of 1.18604 on 1 procs for 833 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 = -330.268736237 -330.280530386 -330.280530386 Force two-norm initial, final = 1.51784 9.05041e-12 Force max component initial, final = 1.45429 5.40369e-12 Final line search alpha, max atom move = 1 5.40369e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97493 | 0.97493 | 0.97493 | 0.0 | 82.20 Neigh | 0.074155 | 0.074155 | 0.074155 | 0.0 | 6.25 Comm | 0.032666 | 0.032666 | 0.032666 | 0.0 | 2.75 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.07 Other | | 0.1034 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 846593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846593 -330.36815 -330.36815 -376.04148 -129.86635 73.786923 -1072.045 -330.36815 0 846600 -330.37659 -330.37659 -54.190125 18.003824 -77.215809 -103.35839 -330.37659 0 846700 -330.37883 -330.37883 8.6909743 19.445404 5.6994664 0.928052 -330.37883 0 846800 -330.37888 -330.37888 0.60951494 0.88189982 0.70524078 0.24140421 -330.37888 0 846900 -330.37888 -330.37888 -0.10351645 -0.09370801 -0.19811332 -0.018728014 -330.37888 0 847000 -330.37888 -330.37888 -0.0031456993 -0.0071301555 -0.003796836 0.0014898934 -330.37888 0 847100 -330.37888 -330.37888 -0.00039146477 -0.00055995175 -0.0007632229 0.00014878035 -330.37888 0 847200 -330.37888 -330.37888 -1.6915285e-05 -1.0655639e-05 -1.4367154e-05 -2.5723062e-05 -330.37888 0 847300 -330.37888 -330.37888 -2.7411143e-09 -1.0114426e-07 8.4492373e-08 8.4285406e-09 -330.37888 0 847371 -330.37888 -330.37888 -1.4253175e-07 -1.0748242e-07 -1.377749e-07 -1.8233794e-07 -330.37888 0 Loop time of 1.04043 on 1 procs for 778 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 = -330.368146476 -330.378876182 -330.378876182 Force two-norm initial, final = 1.3967 3.14522e-10 Force max component initial, final = 1.32853 2.26033e-10 Final line search alpha, max atom move = 1 2.26033e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84154 | 0.84154 | 0.84154 | 0.0 | 80.88 Neigh | 0.052356 | 0.052356 | 0.052356 | 0.0 | 5.03 Comm | 0.050326 | 0.050326 | 0.050326 | 0.0 | 4.84 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.07 Other | | 0.09538 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847371 -330.45274 -330.45274 -314.86748 -172.42422 114.22164 -886.39986 -330.45274 0 847400 -330.46049 -330.46049 3.1175805 -131.87119 82.673876 58.55005 -330.46049 0 847500 -330.461 -330.461 8.5600415 15.650215 7.688323 2.341586 -330.461 0 847600 -330.46101 -330.46101 -2.8203373 -2.1389941 -1.136938 -5.1850797 -330.46101 0 847700 -330.46101 -330.46101 0.70076384 0.83027763 0.82471483 0.44729908 -330.46101 0 847800 -330.46101 -330.46101 0.0026746618 0.21353745 -0.20017363 -0.0053398331 -330.46101 0 847900 -330.46101 -330.46101 0.01808717 -0.028100718 0.013138538 0.06922369 -330.46101 0 848000 -330.46101 -330.46101 -0.0044841525 0.014918139 -0.086250403 0.057879807 -330.46101 0 848100 -330.46101 -330.46101 -0.0008731239 -0.00034071548 0.00041930143 -0.0026979577 -330.46101 0 848200 -330.46101 -330.46101 -5.0845615e-06 -6.0903809e-05 3.2178186e-05 1.3471939e-05 -330.46101 0 848300 -330.46101 -330.46101 -2.1602507e-06 -2.2267772e-06 -1.6804845e-06 -2.5734903e-06 -330.46101 0 848400 -330.46101 -330.46101 1.8881553e-09 6.7071616e-09 -1.7280781e-09 6.8538227e-10 -330.46101 0 848432 -330.46101 -330.46101 -5.1528605e-11 3.4981746e-10 6.9436861e-10 -1.1987719e-09 -330.46101 0 Loop time of 1.72332 on 1 procs for 1061 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 = -330.452743493 -330.461014232 -330.461014232 Force two-norm initial, final = 1.17485 2.34672e-12 Force max component initial, final = 1.09813 1.48558e-12 Final line search alpha, max atom move = 1 1.48558e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 81.31 Neigh | 0.04316 | 0.04316 | 0.04316 | 0.0 | 2.50 Comm | 0.07103 | 0.07103 | 0.07103 | 0.0 | 4.12 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.06 Other | | 0.2067 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 122 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 : 848432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848432 -330.5149 -330.5149 -211.37735 -194.48541 154.2885 -593.93516 -330.5149 0 848500 -330.51921 -330.51921 -11.886183 -18.731542 -5.5934846 -11.333522 -330.51921 0 848600 -330.51933 -330.51933 0.18588699 1.6682506 -0.66129747 -0.44929215 -330.51933 0 848700 -330.51933 -330.51933 -0.76591961 0.39825438 -1.5958341 -1.100179 -330.51933 0 848800 -330.51933 -330.51933 0.061089699 0.84223359 0.17528172 -0.83424621 -330.51933 0 848900 -330.51933 -330.51933 0.0002800384 -0.0031631973 0.0027807878 0.0012225246 -330.51933 0 849000 -330.51933 -330.51933 0.0013879789 0.0020733014 -0.0029408027 0.0050314381 -330.51933 0 849100 -330.51933 -330.51933 0.00040376445 0.00094295808 -0.001007347 0.0012756823 -330.51933 0 849135 -330.51933 -330.51933 -0.00020221597 -0.0010746489 0.00048627439 -1.8273448e-05 -330.51933 0 Loop time of 0.802093 on 1 procs for 703 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 = -330.514903968 -330.519329504 -330.519329504 Force two-norm initial, final = 0.829382 1.50066e-06 Force max component initial, final = 0.735615 1.33081e-06 Final line search alpha, max atom move = 1 1.33081e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63219 | 0.63219 | 0.63219 | 0.0 | 78.82 Neigh | 0.077275 | 0.077275 | 0.077275 | 0.0 | 9.63 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 2.32 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.07323 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 849135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849135 -330.54996 -330.54996 -86.458799 -190.07026 190.30954 -259.61568 -330.54996 0 849200 -330.55099 -330.55099 -1.4204255 -1.5873902 -4.0087751 1.3348888 -330.55099 0 849300 -330.551 -330.551 1.2388156 0.13680277 1.5686416 2.0110024 -330.551 0 849400 -330.551 -330.551 0.99966453 -0.16714264 1.383535 1.7826012 -330.551 0 849500 -330.551 -330.551 1.7361273 1.6910585 1.3408531 2.1764701 -330.551 0 849600 -330.551 -330.551 -0.024482598 -0.026065755 -0.024872498 -0.02250954 -330.551 0 849637 -330.551 -330.551 0.0046773221 0.0044096644 0.0050878665 0.0045344355 -330.551 0 Loop time of 0.586224 on 1 procs for 502 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 = -330.549955535 -330.551004624 -330.551004624 Force two-norm initial, final = 0.475051 1.12318e-05 Force max component initial, final = 0.321482 6.29778e-06 Final line search alpha, max atom move = 1 6.29778e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46993 | 0.46993 | 0.46993 | 0.0 | 80.16 Neigh | 0.066112 | 0.066112 | 0.066112 | 0.0 | 11.28 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 2.11 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.03724 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 849637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849637 -330.5588 -330.5588 -14.682746 -207.3996 213.48713 -50.135769 -330.5588 0 849700 -330.55893 -330.55893 0.52640548 0.89002863 0.61228282 0.07690499 -330.55893 0 849800 -330.55893 -330.55893 0.40941069 0.65013254 0.13837265 0.43972688 -330.55893 0 849900 -330.55893 -330.55893 -0.1453497 -0.10243104 -0.28989971 -0.043718362 -330.55893 0 850000 -330.55893 -330.55893 0.0081162241 -0.013496455 0.042451429 -0.0046063023 -330.55893 0 850100 -330.55893 -330.55893 -0.00046385583 -0.000421929 -0.00056501383 -0.00040462467 -330.55893 0 850200 -330.55893 -330.55893 2.4484697e-05 2.6780442e-05 2.3250035e-05 2.3423614e-05 -330.55893 0 850204 -330.55893 -330.55893 -7.3618616e-07 2.2218641e-05 -1.6167935e-05 -8.2592643e-06 -330.55893 0 Loop time of 0.405555 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.558804572 -330.55893446 -330.55893446 Force two-norm initial, final = 0.374613 3.70218e-08 Force max component initial, final = 0.264338 2.75182e-08 Final line search alpha, max atom move = 1 2.75182e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35215 | 0.35215 | 0.35215 | 0.0 | 86.83 Neigh | 0.0032723 | 0.0032723 | 0.0032723 | 0.0 | 0.81 Comm | 0.011785 | 0.011785 | 0.011785 | 0.0 | 2.91 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.12 Other | | 0.03773 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 850204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850204 -330.54709 -330.54709 21.363995 -230.83024 221.48098 73.441243 -330.54709 0 850300 -330.54726 -330.54726 -0.31516077 -1.1970469 0.2024999 0.049064676 -330.54726 0 850400 -330.54726 -330.54726 -0.54217436 -0.49008702 -0.66677264 -0.46966341 -330.54726 0 850500 -330.54726 -330.54726 -0.24804716 -0.34510177 -0.11554526 -0.28349444 -330.54726 0 850600 -330.54726 -330.54726 -0.017775196 -0.18849801 0.022827007 0.11234542 -330.54726 0 850675 -330.54726 -330.54726 -0.0026092672 -0.00574378 -0.0094074613 0.0073234397 -330.54726 0 Loop time of 0.360465 on 1 procs for 471 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 = -330.547086141 -330.547256123 -330.547256123 Force two-norm initial, final = 0.407678 2.17489e-05 Force max component initial, final = 0.285808 1.1645e-05 Final line search alpha, max atom move = 1 1.1645e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30762 | 0.30762 | 0.30762 | 0.0 | 85.34 Neigh | 0.0085032 | 0.0085032 | 0.0085032 | 0.0 | 2.36 Comm | 0.010574 | 0.010574 | 0.010574 | 0.0 | 2.93 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.13 Other | | 0.03325 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 850675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850675 -330.5209 -330.5209 47.184341 -237.04391 216.2512 162.34573 -330.5209 0 850700 -330.52131 -330.52131 3.7063315 1.9518022 4.4771286 4.6900639 -330.52131 0 850800 -330.52133 -330.52133 0.037412391 -2.1525605 1.7579034 0.50689431 -330.52133 0 850900 -330.52133 -330.52133 -0.0095123343 -0.020736069 -0.0184189 0.010617966 -330.52133 0 851000 -330.52133 -330.52133 -0.0073403894 -0.025819889 -0.0506216 0.054420321 -330.52133 0 851060 -330.52133 -330.52133 -0.0005404415 -0.0031721547 0.0018637604 -0.00031293021 -330.52133 0 Loop time of 0.377714 on 1 procs for 385 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 = -330.520897559 -330.52133438 -330.52133438 Force two-norm initial, final = 0.450268 4.84626e-06 Force max component initial, final = 0.293508 3.92927e-06 Final line search alpha, max atom move = 1 3.92927e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3277 | 0.3277 | 0.3277 | 0.0 | 86.76 Neigh | 0.012979 | 0.012979 | 0.012979 | 0.0 | 3.44 Comm | 0.0090921 | 0.0090921 | 0.0090921 | 0.0 | 2.41 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.09 Other | | 0.02753 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 851060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851060 -330.48628 -330.48628 66.891922 -224.7137 202.3171 223.07236 -330.48628 0 851100 -330.48694 -330.48694 -9.6944348 -25.041473 -6.2844146 2.2425829 -330.48694 0 851200 -330.48697 -330.48697 1.1057544 0.45956904 -0.73789981 3.595594 -330.48697 0 851300 -330.48697 -330.48697 -0.040910994 -0.73291112 0.47435883 0.1358193 -330.48697 0 851400 -330.48697 -330.48697 -0.010721127 0.29160347 0.017883438 -0.34165029 -330.48697 0 851500 -330.48697 -330.48697 0.0022701994 0.0030198061 0.0019997658 0.0017910264 -330.48697 0 851506 -330.48697 -330.48697 0.0074798033 0.0089672511 0.012829647 0.00064251199 -330.48697 0 Loop time of 0.35997 on 1 procs for 446 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 = -330.486278974 -330.486969768 -330.486969768 Force two-norm initial, final = 0.474068 1.9429e-05 Force max component initial, final = 0.278253 1.58841e-05 Final line search alpha, max atom move = 1 1.58841e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29376 | 0.29376 | 0.29376 | 0.0 | 81.61 Neigh | 0.023575 | 0.023575 | 0.023575 | 0.0 | 6.55 Comm | 0.011669 | 0.011669 | 0.011669 | 0.0 | 3.24 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.11 Other | | 0.03048 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 851506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851506 -330.44878 -330.44878 78.53472 -191.92231 179.10784 248.41863 -330.44878 0 851600 -330.44956 -330.44956 -0.54195647 0.5056367 -1.5410786 -0.59042754 -330.44956 0 851700 -330.44956 -330.44956 -0.050269403 0.28136839 -0.80011619 0.36793959 -330.44956 0 851800 -330.44956 -330.44956 0.00129813 0.0013788643 0.0010223149 0.0014932107 -330.44956 0 851900 -330.44956 -330.44956 1.719097e-06 6.9617554e-06 -1.4171357e-05 1.2366893e-05 -330.44956 0 851997 -330.44956 -330.44956 -1.1604477e-08 -6.9142097e-09 9.7076085e-09 -3.7606829e-08 -330.44956 0 Loop time of 0.367975 on 1 procs for 491 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 = -330.448782154 -330.44956126 -330.44956126 Force two-norm initial, final = 0.458733 4.96526e-11 Force max component initial, final = 0.307624 4.65645e-11 Final line search alpha, max atom move = 1 4.65645e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31019 | 0.31019 | 0.31019 | 0.0 | 84.30 Neigh | 0.012325 | 0.012325 | 0.012325 | 0.0 | 3.35 Comm | 0.010953 | 0.010953 | 0.010953 | 0.0 | 2.98 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.03399 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 851997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851997 -330.41321 -330.41321 83.22475 -132.48377 146.99564 235.16237 -330.41321 0 852000 -330.41329 -330.41329 83.238281 55.341767 48.616671 145.7564 -330.41329 0 852100 -330.41387 -330.41387 -0.67282389 -3.2905958 -2.3438375 3.6159616 -330.41387 0 852200 -330.41388 -330.41388 0.33936548 0.59047087 0.37587469 0.051750865 -330.41388 0 852300 -330.41388 -330.41388 0.00084135175 0.0012310812 0.0010445745 0.00024839953 -330.41388 0 852349 -330.41388 -330.41388 -0.00013522976 -0.00019777874 -8.7751309e-05 -0.00012015924 -330.41388 0 Loop time of 0.352386 on 1 procs for 352 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 = -330.41320605 -330.413875407 -330.413875407 Force two-norm initial, final = 0.392542 3.23448e-07 Force max component initial, final = 0.291228 2.44994e-07 Final line search alpha, max atom move = 1 2.44994e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30821 | 0.30821 | 0.30821 | 0.0 | 87.46 Neigh | 0.011733 | 0.011733 | 0.011733 | 0.0 | 3.33 Comm | 0.0081682 | 0.0081682 | 0.0081682 | 0.0 | 2.32 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.09 Other | | 0.02388 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 852349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852349 -330.38363 -330.38363 83.015399 -50.216968 108.81821 190.44495 -330.38363 0 852400 -330.38406 -330.38406 0.91852239 -1.4681167 2.4961753 1.7275086 -330.38406 0 852500 -330.38407 -330.38407 0.0082575425 0.12615013 -0.092168279 -0.0092092252 -330.38407 0 852600 -330.38407 -330.38407 0.0062309451 0.13560238 -0.078301436 -0.038608105 -330.38407 0 852700 -330.38407 -330.38407 0.043322832 0.027320435 0.035955596 0.066692464 -330.38407 0 852783 -330.38407 -330.38407 -0.023549732 -0.024845684 -0.023618576 -0.022184936 -330.38407 0 Loop time of 0.364299 on 1 procs for 434 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 = -330.383626884 -330.384073163 -330.384073163 Force two-norm initial, final = 0.289951 5.25628e-05 Force max component initial, final = 0.235867 3.07762e-05 Final line search alpha, max atom move = 1 3.07762e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31453 | 0.31453 | 0.31453 | 0.0 | 86.34 Neigh | 0.0080583 | 0.0080583 | 0.0080583 | 0.0 | 2.21 Comm | 0.0099647 | 0.0099647 | 0.0099647 | 0.0 | 2.74 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.11 Other | | 0.03127 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 852783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852783 -330.36325 -330.36325 64.929248 12.763163 64.672534 117.35205 -330.36325 0 852800 -330.36343 -330.36343 -13.883749 2.8585112 -11.749257 -32.7605 -330.36343 0 852900 -330.36344 -330.36344 0.51702724 -0.61028712 1.5474452 0.61392366 -330.36344 0 853000 -330.36344 -330.36344 0.0097746347 0.11449178 -0.032574126 -0.05259375 -330.36344 0 853100 -330.36344 -330.36344 -0.057930771 0.069369297 -0.21533087 -0.027830736 -330.36344 0 853200 -330.36344 -330.36344 0.0032764192 0.018705268 -0.012174179 0.0032981681 -330.36344 0 853300 -330.36344 -330.36344 -3.9298456e-06 5.0609063e-05 -3.0111393e-05 -3.2287207e-05 -330.36344 0 853400 -330.36344 -330.36344 -1.347879e-05 -1.7530495e-05 -9.3250064e-06 -1.3580868e-05 -330.36344 0 853500 -330.36344 -330.36344 -1.1066113e-07 -1.0655984e-07 2.3743971e-07 -4.6286326e-07 -330.36344 0 853556 -330.36344 -330.36344 -4.4122558e-09 -5.569928e-09 -2.8971751e-09 -4.7696645e-09 -330.36344 0 Loop time of 0.846133 on 1 procs for 773 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 = -330.36324659 -330.363443647 -330.363443647 Force two-norm initial, final = 0.175275 1.13329e-11 Force max component initial, final = 0.145352 6.89932e-12 Final line search alpha, max atom move = 1 6.89932e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72798 | 0.72798 | 0.72798 | 0.0 | 86.04 Neigh | 0.010503 | 0.010503 | 0.010503 | 0.0 | 1.24 Comm | 0.029271 | 0.029271 | 0.029271 | 0.0 | 3.46 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.08 Other | | 0.07752 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 27 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 : 853556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853556 -330.35381 -330.35381 15.367355 12.75896 14.245528 19.097578 -330.35381 0 853600 -330.35383 -330.35383 -2.6575829 -1.4834893 -3.0450582 -3.4442012 -330.35383 0 853700 -330.35383 -330.35383 0.6521773 0.44074798 0.37225618 1.1435277 -330.35383 0 853800 -330.35383 -330.35383 0.091762318 -0.0063261316 0.17672828 0.10488481 -330.35383 0 853900 -330.35383 -330.35383 0.19002273 0.14160509 0.67520241 -0.24673931 -330.35383 0 854000 -330.35383 -330.35383 -0.00090550746 -0.014241331 0.02448323 -0.012958422 -330.35383 0 854100 -330.35383 -330.35383 0.00013300395 0.00015880791 0.00011458372 0.00012562023 -330.35383 0 854169 -330.35383 -330.35383 -1.5708576e-07 -9.6397372e-07 9.4697683e-08 3.9801875e-07 -330.35383 0 Loop time of 0.770623 on 1 procs for 613 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353806938 -330.353833922 -330.353833922 Force two-norm initial, final = 0.0394871 1.34799e-09 Force max component initial, final = 0.0236557 1.19405e-09 Final line search alpha, max atom move = 1 1.19405e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68053 | 0.68053 | 0.68053 | 0.0 | 88.31 Neigh | 0.0025976 | 0.0025976 | 0.0025976 | 0.0 | 0.34 Comm | 0.013538 | 0.013538 | 0.013538 | 0.0 | 1.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.07 Other | | 0.07323 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 854169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854169 -330.35572 -330.35572 -51.084163 -25.847347 -38.502211 -88.902932 -330.35572 0 854200 -330.35577 -330.35577 -0.91093072 -1.3402462 -1.5098361 0.11729014 -330.35577 0 854300 -330.35578 -330.35578 -0.19370542 -0.078934732 -0.59973262 0.097551099 -330.35578 0 854400 -330.35578 -330.35578 0.028201081 -0.0060026513 0.13522282 -0.044616927 -330.35578 0 854500 -330.35578 -330.35578 -0.017456672 -0.012349753 -0.017489348 -0.022530915 -330.35578 0 854600 -330.35578 -330.35578 3.6005999e-05 4.1235687e-05 3.1920356e-05 3.4861956e-05 -330.35578 0 854700 -330.35578 -330.35578 4.1514014e-07 -2.9743545e-06 -2.4864133e-06 6.7061882e-06 -330.35578 0 854800 -330.35578 -330.35578 -2.3913391e-08 3.2797271e-08 -7.1334102e-09 -9.7404034e-08 -330.35578 0 854830 -330.35578 -330.35578 -8.8340913e-09 -8.6355756e-09 -7.8335561e-09 -1.0033142e-08 -330.35578 0 Loop time of 0.705228 on 1 procs for 661 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 = -330.355717347 -330.355777456 -330.355777456 Force two-norm initial, final = 0.126574 2.22091e-11 Force max component initial, final = 0.110123 1.2428e-11 Final line search alpha, max atom move = 1 1.2428e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58552 | 0.58552 | 0.58552 | 0.0 | 83.03 Neigh | 0.01139 | 0.01139 | 0.01139 | 0.0 | 1.62 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.34 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.09099 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 854830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854830 -330.36868 -330.36868 -102.22697 -33.338029 -87.252043 -186.09085 -330.36868 0 854900 -330.36896 -330.36896 8.1573466 3.9230581 14.742464 5.8065176 -330.36896 0 855000 -330.36897 -330.36897 0.96140542 0.85336337 0.56409915 1.4667537 -330.36897 0 855100 -330.36897 -330.36897 -0.16627789 0.94224691 -0.75683713 -0.68424346 -330.36897 0 855200 -330.36897 -330.36897 -0.43675491 -0.24829682 -0.80624782 -0.2557201 -330.36897 0 855300 -330.36897 -330.36897 0.0019763658 0.021207557 2.1807028e-05 -0.015300267 -330.36897 0 855393 -330.36897 -330.36897 -0.0078534627 -0.0069684011 -0.0097282129 -0.0068637741 -330.36897 0 Loop time of 0.490586 on 1 procs for 563 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 = -330.368675894 -330.368972015 -330.368972015 Force two-norm initial, final = 0.264155 1.76591e-05 Force max component initial, final = 0.230498 1.20484e-05 Final line search alpha, max atom move = 1 1.20484e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40688 | 0.40688 | 0.40688 | 0.0 | 82.94 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 4.32 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 3.10 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.12 Other | | 0.04663 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 855393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855393 -330.39131 -330.39131 -123.83383 19.886126 -129.17422 -262.2134 -330.39131 0 855400 -330.39173 -330.39173 53.41514 104.61699 -13.517285 69.145719 -330.39173 0 855500 -330.39193 -330.39193 -0.69698943 -1.9060162 -1.3456717 1.1607196 -330.39193 0 855600 -330.39193 -330.39193 0.098257533 -0.2238087 0.67449452 -0.15591323 -330.39193 0 855700 -330.39193 -330.39193 -0.0067182067 -0.0060167039 -0.0078734934 -0.0062644228 -330.39193 0 855800 -330.39193 -330.39193 -0.00051407893 -0.00046335551 -0.00055935758 -0.00051952371 -330.39193 0 855893 -330.39193 -330.39193 9.4458366e-09 1.3174443e-08 2.1604628e-08 -6.4415607e-09 -330.39193 0 Loop time of 0.699573 on 1 procs for 500 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 = -330.391309032 -330.39192867 -330.39192867 Force two-norm initial, final = 0.372085 3.42748e-11 Force max component initial, final = 0.324754 2.6755e-11 Final line search alpha, max atom move = 1 2.6755e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57981 | 0.57981 | 0.57981 | 0.0 | 82.88 Neigh | 0.022938 | 0.022938 | 0.022938 | 0.0 | 3.28 Comm | 0.013699 | 0.013699 | 0.013699 | 0.0 | 1.96 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.08 Other | | 0.08248 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 855893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855893 -330.42092 -330.42092 -130.32072 94.700571 -166.25346 -319.40926 -330.42092 0 855900 -330.42156 -330.42156 -36.670728 4.5645051 -110.81344 -3.7632445 -330.42156 0 856000 -330.42187 -330.42187 0.13569335 -3.5668719 0.79823362 3.1757184 -330.42187 0 856100 -330.42187 -330.42187 0.14209036 -0.050549259 0.18003458 0.29678575 -330.42187 0 856200 -330.42187 -330.42187 -0.0084935741 -0.21493494 -0.058195657 0.24764988 -330.42187 0 856300 -330.42187 -330.42187 -0.017550856 0.31748202 -0.15191078 -0.2182238 -330.42187 0 856400 -330.42187 -330.42187 -0.0085156511 -0.0099215643 -0.010917093 -0.0047082958 -330.42187 0 856500 -330.42187 -330.42187 -0.0002146026 -0.000944416 0.00028107254 1.953566e-05 -330.42187 0 856600 -330.42187 -330.42187 -4.6241629e-06 0.00016215369 0.00016280173 -0.00033882791 -330.42187 0 856700 -330.42187 -330.42187 -5.3184701e-09 -3.6926541e-08 -5.7955571e-08 7.8926702e-08 -330.42187 0 856748 -330.42187 -330.42187 3.3711088e-08 5.5443454e-08 2.8090606e-08 1.7599203e-08 -330.42187 0 Loop time of 1.10859 on 1 procs for 855 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 = -330.420924796 -330.42187277 -330.42187277 Force two-norm initial, final = 0.471627 8.28806e-11 Force max component initial, final = 0.395543 6.86379e-11 Final line search alpha, max atom move = 1 6.86379e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90026 | 0.90026 | 0.90026 | 0.0 | 81.21 Neigh | 0.05496 | 0.05496 | 0.05496 | 0.0 | 4.96 Comm | 0.036157 | 0.036157 | 0.036157 | 0.0 | 3.26 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.07 Other | | 0.1162 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 856748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856748 -330.45408 -330.45408 -135.07587 149.52869 -199.91604 -354.84025 -330.45408 0 856800 -330.45522 -330.45522 -6.9891067 -11.498121 -6.6294287 -2.8397707 -330.45522 0 856900 -330.45527 -330.45527 -7.3983464 -3.2666337 -12.832789 -6.0956162 -330.45527 0 857000 -330.45527 -330.45527 -0.27541845 -0.7980761 -0.39727847 0.36909923 -330.45527 0 857100 -330.45527 -330.45527 -0.037966957 -0.76415041 -0.43761332 1.0878629 -330.45527 0 857200 -330.45527 -330.45527 -0.0041150879 -0.011088767 -0.024815018 0.023558521 -330.45527 0 857300 -330.45527 -330.45527 0.0018618718 -0.0068281033 0.0016502952 0.010763423 -330.45527 0 857400 -330.45527 -330.45527 0.008695393 0.0063820328 0.0046844865 0.01501966 -330.45527 0 857478 -330.45527 -330.45527 -0.014618471 -0.025337091 -0.013985476 -0.0045328459 -330.45527 0 Loop time of 0.940803 on 1 procs for 730 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 = -330.454079302 -330.455273061 -330.455273061 Force two-norm initial, final = 0.547844 3.65e-05 Force max component initial, final = 0.439362 3.13598e-05 Final line search alpha, max atom move = 1 3.13598e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72911 | 0.72911 | 0.72911 | 0.0 | 77.50 Neigh | 0.095579 | 0.095579 | 0.095579 | 0.0 | 10.16 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 1.89 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.07 Other | | 0.09749 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 857478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857478 -330.48663 -330.48663 -130.2474 184.71315 -227.29589 -348.15946 -330.48663 0 857500 -330.48759 -330.48759 -35.560314 -74.458176 -24.317097 -7.9056699 -330.48759 0 857600 -330.48781 -330.48781 -0.36513416 0.15644633 0.53479392 -1.7866427 -330.48781 0 857700 -330.48781 -330.48781 0.83491975 -0.20448602 1.1657962 1.5434491 -330.48781 0 857800 -330.48781 -330.48781 -0.45306366 -0.42288994 -0.35498252 -0.58131853 -330.48781 0 857900 -330.48781 -330.48781 -0.093673781 0.0071177895 -0.13842675 -0.14971238 -330.48781 0 858000 -330.48781 -330.48781 -0.043736614 -0.043313585 -0.02346377 -0.064432488 -330.48781 0 858100 -330.48781 -330.48781 -0.026962613 0.0034008397 -0.019865606 -0.064423074 -330.48781 0 858107 -330.48781 -330.48781 -0.0011056736 0.0020284926 0.00079545766 -0.0061409712 -330.48781 0 Loop time of 1.20936 on 1 procs for 629 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486631752 -330.487808443 -330.487808443 Force two-norm initial, final = 0.572585 1.09083e-05 Force max component initial, final = 0.431031 7.60385e-06 Final line search alpha, max atom move = 1 7.60385e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99056 | 0.99056 | 0.99056 | 0.0 | 81.91 Neigh | 0.069957 | 0.069957 | 0.069957 | 0.0 | 5.78 Comm | 0.034184 | 0.034184 | 0.034184 | 0.0 | 2.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.1137 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858107 -330.51306 -330.51306 -102.18833 212.93594 -244.20762 -275.2933 -330.51306 0 858200 -330.51383 -330.51383 -5.6977178 -8.4046462 -0.5831295 -8.1053778 -330.51383 0 858300 -330.51385 -330.51385 -1.3549108 -3.2168198 -0.13261567 -0.71529703 -330.51385 0 858400 -330.51385 -330.51385 -0.76143277 -1.2708088 -0.27670886 -0.73678062 -330.51385 0 858500 -330.51385 -330.51385 0.033030144 -1.754732 0.43993484 1.4138876 -330.51385 0 858600 -330.51385 -330.51385 0.053170351 0.030639856 0.075982069 0.052889127 -330.51385 0 858700 -330.51385 -330.51385 -0.00048890899 0.0016671171 -0.0025653574 -0.00056848669 -330.51385 0 858800 -330.51385 -330.51385 -4.2846305e-06 -2.2501407e-05 2.253478e-06 7.3940376e-06 -330.51385 0 858900 -330.51385 -330.51385 -1.0835414e-09 -8.0177662e-10 1.1596572e-09 -3.6085049e-09 -330.51385 0 858923 -330.51385 -330.51385 -1.2578286e-09 -3.6436304e-09 -1.9636091e-09 1.8337535e-09 -330.51385 0 Loop time of 1.47328 on 1 procs for 816 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 = -330.513060832 -330.513849263 -330.513849263 Force two-norm initial, final = 0.532461 8.45693e-12 Force max component initial, final = 0.340774 4.50817e-12 Final line search alpha, max atom move = 1 4.50817e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3018 | 1.3018 | 1.3018 | 0.0 | 88.36 Neigh | 0.059925 | 0.059925 | 0.059925 | 0.0 | 4.07 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 1.55 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.06 Other | | 0.08762 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858923 -330.52636 -330.52636 -48.363174 235.55904 -248.94621 -131.70236 -330.52636 0 859000 -330.52664 -330.52664 2.5309922 -2.698106 -4.3648148 14.655897 -330.52664 0 859100 -330.52665 -330.52665 0.38394384 -0.94883556 1.1786484 0.92201871 -330.52665 0 859200 -330.52665 -330.52665 2.9439002 3.1234818 1.975244 3.7329747 -330.52665 0 859300 -330.52665 -330.52665 -0.071298228 -0.054871351 -0.061116608 -0.097906725 -330.52665 0 859400 -330.52665 -330.52665 0.00079037696 0.0011019932 0.0087993132 -0.0075301755 -330.52665 0 859500 -330.52665 -330.52665 3.7389511e-07 -2.8166397e-06 1.431985e-06 2.50634e-06 -330.52665 0 859592 -330.52665 -330.52665 1.4101145e-06 1.1302023e-06 1.2456648e-06 1.8544764e-06 -330.52665 0 Loop time of 1.21524 on 1 procs for 669 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526362508 -330.526651487 -330.526651487 Force two-norm initial, final = 0.456351 3.10363e-09 Force max component initial, final = 0.308127 2.29548e-09 Final line search alpha, max atom move = 1 2.29548e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 82.49 Neigh | 0.034521 | 0.034521 | 0.034521 | 0.0 | 2.84 Comm | 0.07241 | 0.07241 | 0.07241 | 0.0 | 5.96 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.06 Other | | 0.105 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 51 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 : 859592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859592 -330.51957 -330.51957 29.044966 248.25014 -239.16525 78.05 -330.51957 0 859600 -330.51974 -330.51974 -4.8062783 -8.57897 -6.914786 1.074921 -330.51974 0 859700 -330.51978 -330.51978 0.39507355 0.20978303 -0.039545808 1.0149834 -330.51978 0 859800 -330.51978 -330.51978 0.035821192 0.082191032 0.14471793 -0.11944539 -330.51978 0 859900 -330.51978 -330.51978 -0.023175306 -0.052293101 -0.084998404 0.067765587 -330.51978 0 859941 -330.51978 -330.51978 0.0030532193 0.0053629449 0.00070435995 0.003092353 -330.51978 0 Loop time of 0.652769 on 1 procs for 349 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 = -330.519570886 -330.519781632 -330.519781632 Force two-norm initial, final = 0.438729 1.09826e-05 Force max component initial, final = 0.30725 6.63561e-06 Final line search alpha, max atom move = 1 6.63561e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5528 | 0.5528 | 0.5528 | 0.0 | 84.68 Neigh | 0.043498 | 0.043498 | 0.043498 | 0.0 | 6.66 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 3.51 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.07 Other | | 0.03303 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 859941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859941 -330.48607 -330.48607 199.61043 310.54197 -213.58416 501.87348 -330.48607 0 860000 -330.48829 -330.48829 24.231754 1.1197954 34.553502 37.021965 -330.48829 0 860100 -330.48837 -330.48837 0.18342224 0.66270315 -0.59621356 0.48377713 -330.48837 0 860200 -330.48837 -330.48837 -2.3067401 -6.0842828 -3.039993 2.2040555 -330.48837 0 860300 -330.48837 -330.48837 -0.050764776 0.0071890623 -0.040611738 -0.11887165 -330.48837 0 860400 -330.48837 -330.48837 -0.11391702 -0.16102668 -0.42722319 0.2464988 -330.48837 0 860500 -330.48837 -330.48837 -0.069721657 0.045848819 -0.093107681 -0.16190611 -330.48837 0 860600 -330.48837 -330.48837 -0.16160731 -0.30431988 -0.097985328 -0.082516713 -330.48837 0 860700 -330.48837 -330.48837 0.15067533 0.14397704 0.14292176 0.16512718 -330.48837 0 860800 -330.48837 -330.48837 -1.0064401e-05 -1.9772339e-06 -1.1832999e-05 -1.6382969e-05 -330.48837 0 860851 -330.48837 -330.48837 -2.8054808e-05 8.4149455e-06 -3.9940189e-05 -5.2639179e-05 -330.48837 0 Loop time of 1.66178 on 1 procs for 910 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 = -330.486069939 -330.488369888 -330.488369888 Force two-norm initial, final = 0.796824 8.30446e-08 Force max component initial, final = 0.621168 6.51401e-08 Final line search alpha, max atom move = 1 6.51401e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 79.82 Neigh | 0.098675 | 0.098675 | 0.098675 | 0.0 | 5.94 Comm | 0.069129 | 0.069129 | 0.069129 | 0.0 | 4.16 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.06 Other | | 0.1663 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 860851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860851 -330.42249 -330.42249 409.17711 365.09325 -173.42379 1035.8619 -330.42249 0 860900 -330.43009 -330.43009 16.237952 10.102501 22.798298 15.813057 -330.43009 0 861000 -330.43035 -330.43035 -4.4186773 -2.8808675 -2.1014355 -8.2737288 -330.43035 0 861100 -330.43036 -330.43036 0.49744237 -0.19006293 0.98394113 0.69844891 -330.43036 0 861200 -330.43036 -330.43036 0.32341625 0.19333937 0.33785583 0.43905356 -330.43036 0 861300 -330.43036 -330.43036 0.26386315 0.20873951 0.34215574 0.24069421 -330.43036 0 861400 -330.43036 -330.43036 0.0039686896 0.0046353896 0.1426756 -0.13540492 -330.43036 0 861500 -330.43036 -330.43036 -0.00081399943 -0.06690281 -0.0011648139 0.065625626 -330.43036 0 861600 -330.43036 -330.43036 -0.0014377894 -0.0014555702 -0.0013921139 -0.001465684 -330.43036 0 861700 -330.43036 -330.43036 -1.1923818e-06 -1.3481561e-06 -1.859881e-06 -3.6910834e-07 -330.43036 0 861711 -330.43036 -330.43036 1.0635329e-05 7.4701922e-06 1.2321573e-05 1.2114222e-05 -330.43036 0 Loop time of 1.56709 on 1 procs for 860 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 = -330.422491923 -330.430361286 -330.430361286 Force two-norm initial, final = 1.42213 2.41379e-08 Force max component initial, final = 1.28228 1.52626e-08 Final line search alpha, max atom move = 1 1.52626e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2591 | 1.2591 | 1.2591 | 0.0 | 80.35 Neigh | 0.086914 | 0.086914 | 0.086914 | 0.0 | 5.55 Comm | 0.024642 | 0.024642 | 0.024642 | 0.0 | 1.57 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.07 Other | | 0.1952 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 861711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861711 -330.33826 -330.33826 506.0571 309.57294 -126.50592 1335.1043 -330.33826 0 861800 -330.35044 -330.35044 -9.1154584 -7.9447399 -0.076131428 -19.325504 -330.35044 0 861900 -330.35047 -330.35047 -1.6738924 -3.3900558 0.78682773 -2.4184492 -330.35047 0 862000 -330.35047 -330.35047 -1.270522 -3.6268528 0.22532738 -0.41004059 -330.35047 0 862100 -330.35047 -330.35047 -0.73496166 -0.92153647 -0.45859644 -0.82475208 -330.35047 0 862200 -330.35047 -330.35047 -0.0006896471 0.01267044 -0.0093019109 -0.0054374706 -330.35047 0 862300 -330.35047 -330.35047 -4.5591152e-05 0.00020637894 -0.00010686077 -0.00023629163 -330.35047 0 862400 -330.35047 -330.35047 -0.00020922281 -0.00026938255 -0.00014704811 -0.00021123777 -330.35047 0 862500 -330.35047 -330.35047 5.8490716e-09 2.2324259e-08 1.1096565e-08 -1.5873609e-08 -330.35047 0 862563 -330.35047 -330.35047 -9.4591973e-09 1.0481859e-08 -5.4046431e-09 -3.3454807e-08 -330.35047 0 Loop time of 1.2942 on 1 procs for 852 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 = -330.338258731 -330.350468824 -330.350468824 Force two-norm initial, final = 1.76588 4.87145e-11 Force max component initial, final = 1.65319 4.14108e-11 Final line search alpha, max atom move = 1 4.14108e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0506 | 1.0506 | 1.0506 | 0.0 | 81.18 Neigh | 0.065892 | 0.065892 | 0.065892 | 0.0 | 5.09 Comm | 0.040233 | 0.040233 | 0.040233 | 0.0 | 3.11 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.08 Other | | 0.1363 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 862563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862563 -330.24214 -330.24214 536.14052 219.2253 -81.388402 1470.5847 -330.24214 0 862600 -330.25591 -330.25591 -2.7946436 114.73082 -42.327624 -80.787128 -330.25591 0 862700 -330.25642 -330.25642 -0.97338914 -4.457423 -3.6870275 5.2242831 -330.25642 0 862800 -330.25642 -330.25642 -0.039081507 -0.17487414 -0.03126448 0.0888941 -330.25642 0 862900 -330.25642 -330.25642 -0.0053806189 -0.0026346189 -0.0046993044 -0.0088079333 -330.25642 0 862913 -330.25642 -330.25642 0.057869335 0.020551497 0.10522911 0.047827399 -330.25642 0 Loop time of 0.448758 on 1 procs for 350 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 = -330.242135453 -330.256422167 -330.256422167 Force two-norm initial, final = 1.9139 0.000150545 Force max component initial, final = 1.82159 0.000130413 Final line search alpha, max atom move = 1 0.000130413 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36828 | 0.36828 | 0.36828 | 0.0 | 82.07 Neigh | 0.039011 | 0.039011 | 0.039011 | 0.0 | 8.69 Comm | 0.011589 | 0.011589 | 0.011589 | 0.0 | 2.58 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.08 Other | | 0.02943 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862913 -330.14123 -330.14123 542.04677 145.10269 -37.957449 1518.9951 -330.14123 0 863000 -330.15595 -330.15595 1.444877 9.4941964 2.8842752 -8.0438405 -330.15595 0 863100 -330.15598 -330.15598 -1.7889574 -3.0739579 1.2092415 -3.5021558 -330.15598 0 863200 -330.15598 -330.15598 -0.88236274 -1.6473213 0.43673041 -1.4364973 -330.15598 0 863300 -330.15598 -330.15598 0.063716966 -0.57402916 -0.34257369 1.1077537 -330.15598 0 863400 -330.15598 -330.15598 0.10356855 0.16172222 -0.0099307531 0.15891419 -330.15598 0 863500 -330.15598 -330.15598 0.00052342745 0.0017670427 -0.0033120238 0.0031152635 -330.15598 0 863600 -330.15598 -330.15598 5.9834272e-05 6.6242543e-05 5.3332558e-05 5.9927714e-05 -330.15598 0 863618 -330.15598 -330.15598 4.1436457e-08 5.4452089e-08 8.9205103e-09 6.0936773e-08 -330.15598 0 Loop time of 1.22735 on 1 procs for 705 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.141228303 -330.155978286 -330.155978286 Force two-norm initial, final = 1.96291 6.47423e-09 Force max component initial, final = 1.88225 1.95252e-09 Final line search alpha, max atom move = 1 1.95252e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99184 | 0.99184 | 0.99184 | 0.0 | 80.81 Neigh | 0.063321 | 0.063321 | 0.063321 | 0.0 | 5.16 Comm | 0.036773 | 0.036773 | 0.036773 | 0.0 | 3.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.1344 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 863618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863618 -330.04212 -330.04212 538.26876 102.26663 1.6108547 1510.9288 -330.04212 0 863700 -330.05607 -330.05607 -11.089578 -39.798437 -3.4729831 10.002685 -330.05607 0 863800 -330.05621 -330.05621 -30.77036 3.2208481 -56.139927 -39.392 -330.05621 0 863900 -330.05622 -330.05622 -2.0434227 0.23019072 -2.0465898 -4.3138691 -330.05622 0 864000 -330.05622 -330.05622 0.062546157 0.082515604 -0.95151664 1.0566395 -330.05622 0 864100 -330.05622 -330.05622 0.045529937 0.039635565 -0.12064789 0.21760213 -330.05622 0 864200 -330.05622 -330.05622 0.04688845 -0.044073053 0.061873546 0.12286486 -330.05622 0 864300 -330.05622 -330.05622 0.063786109 0.075190224 0.059418724 0.056749379 -330.05622 0 864400 -330.05622 -330.05622 0.00022607809 0.00022916394 0.00022152401 0.00022754632 -330.05622 0 864500 -330.05622 -330.05622 -4.8475658e-06 -4.9957085e-06 -4.890236e-06 -4.656753e-06 -330.05622 0 864600 -330.05622 -330.05622 1.7809364e-09 -3.1910655e-09 4.3069954e-09 4.2268793e-09 -330.05622 0 864640 -330.05622 -330.05622 6.7845852e-10 6.0996977e-09 -1.3573587e-08 9.5092649e-09 -330.05622 0 Loop time of 1.34045 on 1 procs for 1022 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 = -330.042122173 -330.056216689 -330.056216689 Force two-norm initial, final = 1.94685 2.44696e-11 Force max component initial, final = 1.87299 1.68333e-11 Final line search alpha, max atom move = 1 1.68333e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.084 | 1.084 | 1.084 | 0.0 | 80.87 Neigh | 0.055467 | 0.055467 | 0.055467 | 0.0 | 4.14 Comm | 0.029653 | 0.029653 | 0.029653 | 0.0 | 2.21 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.08 Other | | 0.17 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 864640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864640 -329.95003 -329.95003 515.22785 70.673285 27.285104 1447.7252 -329.95003 0 864700 -329.9623 -329.9623 -14.206157 2.342826 -34.358151 -10.603146 -329.9623 0 864800 -329.96254 -329.96254 -5.3462644 -4.8039906 -4.6062622 -6.6285403 -329.96254 0 864900 -329.96254 -329.96254 0.058842633 0.03472981 0.069084622 0.072713466 -329.96254 0 865000 -329.96254 -329.96254 -0.20117721 -0.27804181 -0.28990443 -0.035585401 -329.96254 0 865100 -329.96254 -329.96254 -0.013327141 -0.015212302 -0.016121654 -0.0086474656 -329.96254 0 865199 -329.96254 -329.96254 0.00091905822 4.8775126e-05 0.0011144174 0.0015939821 -329.96254 0 Loop time of 0.504825 on 1 procs for 559 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 = -329.950029375 -329.962540971 -329.962540971 Force two-norm initial, final = 1.86264 3.52712e-06 Force max component initial, final = 1.79537 1.97639e-06 Final line search alpha, max atom move = 1 1.97639e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39818 | 0.39818 | 0.39818 | 0.0 | 78.87 Neigh | 0.044006 | 0.044006 | 0.044006 | 0.0 | 8.72 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 3.07 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.12 Other | | 0.04645 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865199 -329.86741 -329.86741 464.02987 27.106246 32.952982 1332.0304 -329.86741 0 865200 -329.86812 -329.86812 -440.80319 -613.3799 -599.03129 -109.99838 -329.86812 0 865300 -329.8777 -329.8777 2.49449 2.3750031 2.378147 2.7303199 -329.8777 0 865400 -329.87771 -329.87771 -4.5319472 -3.0082691 -4.7800881 -5.8074845 -329.87771 0 865500 -329.87771 -329.87771 0.057620638 0.064007209 0.067983259 0.040871446 -329.87771 0 865600 -329.87771 -329.87771 0.00067560054 0.00086041468 0.00090792758 0.00025845936 -329.87771 0 865700 -329.87771 -329.87771 -1.2570811e-07 -1.0149304e-07 -1.6723062e-07 -1.0840066e-07 -329.87771 0 865750 -329.87771 -329.87771 2.8941943e-09 -2.5391237e-09 6.3409743e-09 4.8807323e-09 -329.87771 0 Loop time of 0.802311 on 1 procs for 551 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 = -329.867407264 -329.877710041 -329.877710041 Force two-norm initial, final = 1.71157 2.45414e-11 Force max component initial, final = 1.65256 7.86953e-12 Final line search alpha, max atom move = 1 7.86953e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64088 | 0.64088 | 0.64088 | 0.0 | 79.88 Neigh | 0.025321 | 0.025321 | 0.025321 | 0.0 | 3.16 Comm | 0.026762 | 0.026762 | 0.026762 | 0.0 | 3.34 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.1086 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 865750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865750 -329.87778 -329.87778 -0.35815494 -0.13777139 0.13457837 -1.0712718 -329.87778 0 865800 -329.87778 -329.87778 0.0013995557 0.018874741 -0.026449508 0.011773434 -329.87778 0 865900 -329.87778 -329.87778 5.0250291e-05 5.5762305e-05 -9.1656253e-06 0.0001041542 -329.87778 0 866000 -329.87778 -329.87778 7.6174865e-08 -4.9988425e-07 7.7167939e-08 6.5124091e-07 -329.87778 0 866029 -329.87778 -329.87778 2.3389178e-08 3.4697495e-08 2.395957e-08 1.151047e-08 -329.87778 0 Loop time of 0.215282 on 1 procs for 279 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 = -329.87777557 -329.877775577 -329.877775577 Force two-norm initial, final = 0.00139047 6.6272e-11 Force max component initial, final = 0.00132954 4.30627e-11 Final line search alpha, max atom move = 1 4.30627e-11 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18707 | 0.18707 | 0.18707 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063953 | 0.0063953 | 0.0063953 | 0.0 | 2.97 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.14 Other | | 0.02147 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866029 -329.79447 -329.79447 397.95965 -19.191978 29.219546 1183.8514 -329.79447 0 866100 -329.80239 -329.80239 11.934654 14.542721 5.5215829 15.739659 -329.80239 0 866200 -329.80245 -329.80245 2.7124478 2.2686564 7.092522 -1.2238349 -329.80245 0 866300 -329.80245 -329.80245 0.045213367 0.14573454 0.061221668 -0.07131611 -329.80245 0 866400 -329.80245 -329.80245 -0.049239597 0.74844151 -0.51918303 -0.37697727 -329.80245 0 866500 -329.80245 -329.80245 0.0053155863 -0.049986462 -0.0023735335 0.068306755 -329.80245 0 866587 -329.80245 -329.80245 -1.2153949e-05 -0.0002496322 8.5000234e-05 0.00012817012 -329.80245 0 Loop time of 0.734507 on 1 procs for 558 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 = -329.794469163 -329.802446955 -329.802446955 Force two-norm initial, final = 1.52052 3.77705e-07 Force max component initial, final = 1.46926 3.09966e-07 Final line search alpha, max atom move = 1 3.09966e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54828 | 0.54828 | 0.54828 | 0.0 | 74.65 Neigh | 0.040394 | 0.040394 | 0.040394 | 0.0 | 5.50 Comm | 0.031141 | 0.031141 | 0.031141 | 0.0 | 4.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.08 Other | | 0.114 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866587 -329.73072 -329.73072 333.64586 -49.449453 27.887893 1022.4991 -329.73072 0 866600 -329.73594 -329.73594 -8.8265018 -0.95184303 -31.5388 6.0111371 -329.73594 0 866700 -329.73659 -329.73659 3.7775673 7.3173493 3.6049189 0.41043359 -329.73659 0 866800 -329.7366 -329.7366 1.3440074 0.22066635 0.62287877 3.1884771 -329.7366 0 866900 -329.7366 -329.7366 0.095707561 0.1834214 0.074004439 0.029696844 -329.7366 0 867000 -329.7366 -329.7366 0.15873132 0.1794814 0.17757463 0.11913795 -329.7366 0 867100 -329.7366 -329.7366 0.21375997 0.18455788 0.29296902 0.16375303 -329.7366 0 867200 -329.7366 -329.7366 0.036874737 0.055190219 0.057463368 -0.0020293752 -329.7366 0 867300 -329.7366 -329.7366 0.0036540707 0.001602668 -0.0035703148 0.012929859 -329.7366 0 867345 -329.7366 -329.7366 -0.015437748 -0.021868273 -0.016786331 -0.007658639 -329.7366 0 Loop time of 1.07114 on 1 procs for 758 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 = -329.730716382 -329.736597372 -329.736597372 Force two-norm initial, final = 1.31433 3.82011e-05 Force max component initial, final = 1.26942 2.71607e-05 Final line search alpha, max atom move = 1 2.71607e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87903 | 0.87903 | 0.87903 | 0.0 | 82.07 Neigh | 0.035241 | 0.035241 | 0.035241 | 0.0 | 3.29 Comm | 0.030696 | 0.030696 | 0.030696 | 0.0 | 2.87 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.1252 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 867345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867345 -329.6762 -329.6762 276.15824 -59.131733 31.12482 856.48162 -329.6762 0 867400 -329.6802 -329.6802 -19.073211 -12.737862 -13.937253 -30.544519 -329.6802 0 867500 -329.6803 -329.6803 1.5694686 1.0632697 1.1111232 2.534013 -329.6803 0 867600 -329.68031 -329.68031 -0.2833098 -0.39429768 -0.7959343 0.34030259 -329.68031 0 867700 -329.68031 -329.68031 0.026838435 0.11968107 0.042319792 -0.081485552 -329.68031 0 867800 -329.68031 -329.68031 -0.0022156443 -0.0022114082 -0.0033149988 -0.001120526 -329.68031 0 867900 -329.68031 -329.68031 -1.0541744e-05 1.5798649e-05 -8.9042755e-06 -3.8519606e-05 -329.68031 0 868000 -329.68031 -329.68031 -8.9637285e-08 -5.1851931e-08 -7.1287366e-07 4.9581373e-07 -329.68031 0 868023 -329.68031 -329.68031 1.0027504e-07 -2.1700013e-08 -3.2264539e-07 6.4517051e-07 -329.68031 0 Loop time of 0.978179 on 1 procs for 678 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 = -329.676198096 -329.680307812 -329.680307812 Force two-norm initial, final = 1.10234 2.23458e-09 Force max component initial, final = 1.0636 8.0112e-10 Final line search alpha, max atom move = 1 8.0112e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77828 | 0.77828 | 0.77828 | 0.0 | 79.56 Neigh | 0.052766 | 0.052766 | 0.052766 | 0.0 | 5.39 Comm | 0.049672 | 0.049672 | 0.049672 | 0.0 | 5.08 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.014674 | 0.014674 | 0.014674 | 0.0 | 1.50 Other | | 0.08263 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868023 -329.63122 -329.63122 224.23541 -51.319005 35.174323 688.85091 -329.63122 0 868100 -329.63386 -329.63386 6.5913814 36.347052 -14.146948 -2.4259598 -329.63386 0 868200 -329.63389 -329.63389 -0.093506546 -0.20772271 -0.0864201 0.013623167 -329.63389 0 868300 -329.63389 -329.63389 0.55892757 0.33389102 0.67808534 0.66480635 -329.63389 0 868400 -329.63389 -329.63389 0.0061193469 0.0052571065 0.00253458 0.010566354 -329.63389 0 868483 -329.63389 -329.63389 -4.4762892e-05 -8.4741885e-05 -5.6132929e-05 6.5861392e-06 -329.63389 0 Loop time of 0.385061 on 1 procs for 460 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631219867 -329.633888474 -329.633888474 Force two-norm initial, final = 0.887422 1.2688e-07 Force max component initial, final = 0.855632 1.0529e-07 Final line search alpha, max atom move = 1 1.0529e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30259 | 0.30259 | 0.30259 | 0.0 | 78.58 Neigh | 0.036362 | 0.036362 | 0.036362 | 0.0 | 9.44 Comm | 0.012346 | 0.012346 | 0.012346 | 0.0 | 3.21 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.11 Other | | 0.03328 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868483 -329.59631 -329.59631 176.51249 -27.727319 35.444855 521.81992 -329.59631 0 868500 -329.5977 -329.5977 -52.556833 -64.38814 -91.178679 -2.103681 -329.5977 0 868600 -329.59786 -329.59786 -9.5827926 -6.9361384 -10.506842 -11.305398 -329.59786 0 868700 -329.59786 -329.59786 0.50550141 0.15897721 1.4524499 -0.094922869 -329.59786 0 868800 -329.59786 -329.59786 0.26875463 0.22763034 0.77235026 -0.19371672 -329.59786 0 868900 -329.59786 -329.59786 0.00037244824 0.0023732013 0.00043131446 -0.001687171 -329.59786 0 869000 -329.59786 -329.59786 0.00069828744 0.0011959966 -0.00057699632 0.001475862 -329.59786 0 869100 -329.59786 -329.59786 -8.4194158e-06 1.2664592e-05 -1.5282415e-05 -2.2640424e-05 -329.59786 0 869200 -329.59786 -329.59786 1.8982858e-08 -5.8293239e-09 -8.8336191e-08 1.5111409e-07 -329.59786 0 869300 -329.59786 -329.59786 -1.952756e-08 -2.6851573e-08 -3.1770854e-08 3.9746837e-11 -329.59786 0 869351 -329.59786 -329.59786 2.8221753e-09 2.8036333e-09 -5.2987406e-10 6.1927666e-09 -329.59786 0 Loop time of 0.685563 on 1 procs for 868 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 = -329.596310822 -329.597860153 -329.597860153 Force two-norm initial, final = 0.672082 9.48946e-12 Force max component initial, final = 0.648286 7.69344e-12 Final line search alpha, max atom move = 1 7.69344e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56784 | 0.56784 | 0.56784 | 0.0 | 82.83 Neigh | 0.032589 | 0.032589 | 0.032589 | 0.0 | 4.75 Comm | 0.020833 | 0.020833 | 0.020833 | 0.0 | 3.04 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.11 Other | | 0.06338 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 869351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869351 -329.57228 -329.57228 129.39902 3.7581537 29.445954 354.99294 -329.57228 0 869400 -329.57299 -329.57299 1.1069621 3.2361996 9.0046605 -8.9199739 -329.57299 0 869500 -329.57301 -329.57301 -0.05672614 -0.49026556 0.10166716 0.21841998 -329.57301 0 869600 -329.57301 -329.57301 -0.045298954 -0.041710784 -0.062853042 -0.031333036 -329.57301 0 869700 -329.57301 -329.57301 0.0022674745 0.0030714533 0.0026528385 0.0010781318 -329.57301 0 869736 -329.57301 -329.57301 0.0005258729 -6.7765641e-06 0.00060912889 0.00097526639 -329.57301 0 Loop time of 0.456636 on 1 procs for 385 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572277376 -329.573011236 -329.573011236 Force two-norm initial, final = 0.457281 1.44291e-06 Force max component initial, final = 0.441098 1.21182e-06 Final line search alpha, max atom move = 1 1.21182e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34744 | 0.34744 | 0.34744 | 0.0 | 76.09 Neigh | 0.019017 | 0.019017 | 0.019017 | 0.0 | 4.16 Comm | 0.049749 | 0.049749 | 0.049749 | 0.0 | 10.89 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.08 Other | | 0.03996 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 869736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869736 -329.56 -329.56 72.474324 18.0779 16.675398 182.66967 -329.56 0 869800 -329.56021 -329.56021 -12.737223 -17.689324 -20.242021 -0.28032601 -329.56021 0 869900 -329.56021 -329.56021 -0.16057576 -0.1588333 -0.26719713 -0.055696869 -329.56021 0 870000 -329.56021 -329.56021 -0.11156031 -0.14731866 -0.32615405 0.13879177 -329.56021 0 870100 -329.56021 -329.56021 -0.58317002 -0.91609499 -0.36736853 -0.46604654 -329.56021 0 870200 -329.56021 -329.56021 -0.022379723 -0.01409438 -0.10317017 0.050125382 -329.56021 0 870300 -329.56021 -329.56021 -0.00014610356 -0.00039016898 -0.00028128435 0.00023314266 -329.56021 0 870400 -329.56021 -329.56021 -1.2230538e-05 -4.2040443e-05 2.1977821e-05 -1.6628993e-05 -329.56021 0 870444 -329.56021 -329.56021 -2.3166956e-09 2.9267397e-07 3.1549598e-07 -6.1512005e-07 -329.56021 0 Loop time of 0.684516 on 1 procs for 708 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 = -329.560002189 -329.560210597 -329.560210597 Force two-norm initial, final = 0.236941 1.76163e-09 Force max component initial, final = 0.227004 7.64422e-10 Final line search alpha, max atom move = 1 7.64422e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6023 | 0.6023 | 0.6023 | 0.0 | 87.99 Neigh | 0.014238 | 0.014238 | 0.014238 | 0.0 | 2.08 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 2.35 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.10 Other | | 0.05109 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 870444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870444 -329.55996 -329.55996 1.4819749 1.4606628 -0.68822449 3.6734865 -329.55996 0 870500 -329.55998 -329.55998 0.20958918 2.3448888 -0.29478546 -1.4213358 -329.55998 0 870600 -329.55998 -329.55998 0.13095571 -0.029952368 0.0043982306 0.41842126 -329.55998 0 870700 -329.55998 -329.55998 0.008969175 0.019438627 0.024587437 -0.017118538 -329.55998 0 870800 -329.55998 -329.55998 0.00045876 0.014716184 0.011093393 -0.024433297 -329.55998 0 870808 -329.55998 -329.55998 0.0011322074 -0.00072536301 0.0032123743 0.00090961094 -329.55998 0 Loop time of 0.37683 on 1 procs for 364 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.559961301 -329.559976134 -329.559976134 Force two-norm initial, final = 0.0168734 5.14624e-06 Force max component initial, final = 0.00608662 3.99232e-06 Final line search alpha, max atom move = 1 3.99232e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33186 | 0.33186 | 0.33186 | 0.0 | 88.07 Neigh | 0.0032794 | 0.0032794 | 0.0032794 | 0.0 | 0.87 Comm | 0.0078108 | 0.0078108 | 0.0078108 | 0.0 | 2.07 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.09 Other | | 0.03345 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 870808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870808 -329.57214 -329.57214 -68.501492 -16.935816 -18.344723 -170.22394 -329.57214 0 870900 -329.57233 -329.57233 0.22144888 -0.23551776 0.75655606 0.14330834 -329.57233 0 871000 -329.57233 -329.57233 -0.31769682 0.046244796 0.077616704 -1.076952 -329.57233 0 871100 -329.57233 -329.57233 0.34036198 0.30098826 0.59189186 0.12820581 -329.57233 0 871200 -329.57233 -329.57233 0.0026784442 0.0036848132 0.0073127247 -0.0029622053 -329.57233 0 871300 -329.57233 -329.57233 9.1411073e-05 0.00039060457 0.00022689042 -0.00034326176 -329.57233 0 871400 -329.57233 -329.57233 2.7712698e-05 3.9886872e-05 3.0046259e-05 1.3204963e-05 -329.57233 0 871500 -329.57233 -329.57233 4.8086421e-06 3.4583635e-06 5.993666e-06 4.9738967e-06 -329.57233 0 871600 -329.57233 -329.57233 4.3140838e-08 -6.3396952e-09 1.282033e-07 7.5589043e-09 -329.57233 0 871644 -329.57233 -329.57233 4.5761595e-09 3.0919217e-09 4.1465181e-09 6.4900387e-09 -329.57233 0 Loop time of 0.719114 on 1 procs for 836 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 = -329.572139144 -329.572329036 -329.572329036 Force two-norm initial, final = 0.221237 1.5962e-11 Force max component initial, final = 0.211553 8.06566e-12 Final line search alpha, max atom move = 1 8.06566e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63216 | 0.63216 | 0.63216 | 0.0 | 87.91 Neigh | 0.012061 | 0.012061 | 0.012061 | 0.0 | 1.68 Comm | 0.017576 | 0.017576 | 0.017576 | 0.0 | 2.44 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.10 Other | | 0.0564 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 871644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871644 -329.59612 -329.59612 -122.06177 -6.0362276 -31.888025 -328.26106 -329.59612 0 871700 -329.59677 -329.59677 12.23979 19.786033 -1.4980517 18.43139 -329.59677 0 871800 -329.5968 -329.5968 1.8196625 -0.66658845 2.3321441 3.793432 -329.5968 0 871900 -329.5968 -329.5968 -0.30457484 -0.10956883 -0.33962425 -0.46453143 -329.5968 0 872000 -329.5968 -329.5968 0.50444619 0.44982826 0.38557712 0.67793319 -329.5968 0 872100 -329.5968 -329.5968 -0.3435597 -0.17997558 -0.5483143 -0.30238921 -329.5968 0 872200 -329.5968 -329.5968 -0.28772866 -0.45577826 -0.15298089 -0.25442682 -329.5968 0 872300 -329.5968 -329.5968 -0.17936688 -0.08200189 -0.25921568 -0.19688307 -329.5968 0 872400 -329.5968 -329.5968 -0.00049273763 0.0082579689 -0.0072697329 -0.0024664489 -329.5968 0 872500 -329.5968 -329.5968 -0.00011661081 -0.00020298474 -0.00033765326 0.00019080555 -329.5968 0 872600 -329.5968 -329.5968 -6.9448619e-08 -4.3846099e-07 -2.6514626e-07 4.9526139e-07 -329.5968 0 872602 -329.5968 -329.5968 -2.1206955e-07 -2.0473593e-07 -1.9161663e-07 -2.3985608e-07 -329.5968 0 Loop time of 0.804125 on 1 procs for 958 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 = -329.596117569 -329.596797084 -329.596797084 Force two-norm initial, final = 0.42359 4.6686e-10 Force max component initial, final = 0.407933 2.9807e-10 Final line search alpha, max atom move = 1 2.9807e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66663 | 0.66663 | 0.66663 | 0.0 | 82.90 Neigh | 0.022126 | 0.022126 | 0.022126 | 0.0 | 2.75 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 2.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.12 Other | | 0.09146 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 872602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872602 -329.63115 -329.63115 -163.31442 23.001551 -38.769807 -474.17501 -329.63115 0 872700 -329.63257 -329.63257 1.0146189 -0.48189585 1.7282218 1.7975308 -329.63257 0 872800 -329.63258 -329.63258 0.029635659 -0.089450707 -0.17528421 0.3536419 -329.63258 0 872900 -329.63258 -329.63258 0.54709939 0.3358162 0.66438794 0.64109404 -329.63258 0 873000 -329.63258 -329.63258 0.075323771 -0.0033529934 0.10400913 0.12531518 -329.63258 0 873036 -329.63258 -329.63258 0.021203895 -0.0036567598 0.059071682 0.0081967646 -329.63258 0 Loop time of 0.355729 on 1 procs for 434 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 = -329.631145585 -329.632575996 -329.632575996 Force two-norm initial, final = 0.611422 9.28004e-05 Force max component initial, final = 0.589192 7.33917e-05 Final line search alpha, max atom move = 1 7.33917e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28158 | 0.28158 | 0.28158 | 0.0 | 79.16 Neigh | 0.031455 | 0.031455 | 0.031455 | 0.0 | 8.84 Comm | 0.011515 | 0.011515 | 0.011515 | 0.0 | 3.24 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.11 Other | | 0.03072 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 85 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 : 873036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873036 -329.67656 -329.67656 -203.91175 44.390887 -38.875673 -617.25048 -329.67656 0 873100 -329.679 -329.679 10.243385 0.60081101 19.733112 10.396232 -329.679 0 873200 -329.67902 -329.67902 3.0495355 5.7459867 1.9246456 1.477974 -329.67902 0 873300 -329.67902 -329.67902 0.41249382 -0.65150701 0.58756703 1.3014214 -329.67902 0 873400 -329.67902 -329.67902 -0.016111556 0.0074038126 -0.0052895595 -0.050448922 -329.67902 0 873500 -329.67902 -329.67902 -0.0031591617 -0.0065252019 -0.024128369 0.021176086 -329.67902 0 873600 -329.67902 -329.67902 0.0012534458 0.0009831493 0.0016687207 0.0011084672 -329.67902 0 873700 -329.67902 -329.67902 -1.5030274e-06 1.380134e-07 1.9173215e-06 -6.5644171e-06 -329.67902 0 873792 -329.67902 -329.67902 2.7345437e-08 2.480835e-08 8.5899185e-09 4.8638042e-08 -329.67902 0 Loop time of 0.969911 on 1 procs for 756 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 = -329.676560686 -329.679020486 -329.679020486 Force two-norm initial, final = 0.795616 5.25153e-10 Force max component initial, final = 0.766851 1.7909e-10 Final line search alpha, max atom move = 1 1.7909e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80346 | 0.80346 | 0.80346 | 0.0 | 82.84 Neigh | 0.020349 | 0.020349 | 0.020349 | 0.0 | 2.10 Comm | 0.017845 | 0.017845 | 0.017845 | 0.0 | 1.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.07 Other | | 0.1274 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873792 -329.73212 -329.73212 -248.60096 49.492491 -34.27596 -761.01941 -329.73212 0 873800 -329.73511 -329.73511 10.388937 46.265485 -3.0076669 -12.091007 -329.73511 0 873900 -329.73591 -329.73591 -4.774922 -0.85534797 -18.104855 4.6354373 -329.73591 0 874000 -329.73592 -329.73592 -0.82875788 -0.76437924 -1.8250248 0.10313041 -329.73592 0 874100 -329.73592 -329.73592 1.0558122 1.7406773 0.5152422 0.91151705 -329.73592 0 874200 -329.73592 -329.73592 0.30970767 1.0038471 -0.19932641 0.12460235 -329.73592 0 874300 -329.73592 -329.73592 0.015446992 0.092845547 -0.071108002 0.024603431 -329.73592 0 874400 -329.73592 -329.73592 0.014994521 0.024589805 0.0098084351 0.010585323 -329.73592 0 874500 -329.73592 -329.73592 2.8157236e-05 0.0018161043 -0.0018886794 0.00015704679 -329.73592 0 874600 -329.73592 -329.73592 3.1900572e-05 2.1206675e-05 2.0671191e-05 5.382385e-05 -329.73592 0 874656 -329.73592 -329.73592 1.5231375e-08 3.7491019e-08 3.3226269e-08 -2.5023164e-08 -329.73592 0 Loop time of 1.07254 on 1 procs for 864 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 = -329.732117065 -329.735917284 -329.735917284 Force two-norm initial, final = 0.979108 8.5996e-11 Force max component initial, final = 0.94528 4.65514e-11 Final line search alpha, max atom move = 1 4.65514e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92668 | 0.92668 | 0.92668 | 0.0 | 86.40 Neigh | 0.034147 | 0.034147 | 0.034147 | 0.0 | 3.18 Comm | 0.020518 | 0.020518 | 0.020518 | 0.0 | 1.91 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.07 Other | | 0.09027 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 874656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874656 -329.79798 -329.79798 -297.55971 38.97132 -28.795858 -902.8546 -329.79798 0 874700 -329.80324 -329.80324 17.344658 10.946612 -5.4530403 46.540401 -329.80324 0 874800 -329.80344 -329.80344 11.186789 -6.5122137 20.040818 20.031764 -329.80344 0 874900 -329.80344 -329.80344 -0.010555558 0.090923463 -0.42741993 0.30482979 -329.80344 0 875000 -329.80344 -329.80344 -0.040917589 -0.23920734 0.23870437 -0.1222498 -329.80344 0 875100 -329.80344 -329.80344 0.012361085 0.0077963216 0.016859493 0.012427439 -329.80344 0 875200 -329.80344 -329.80344 0.00083302423 0.00088700619 0.00072690805 0.00088515843 -329.80344 0 875300 -329.80344 -329.80344 1.608128e-07 -3.7586315e-06 6.7635486e-07 3.5647151e-06 -329.80344 0 875397 -329.80344 -329.80344 -8.4778282e-07 -7.3542378e-07 -5.3707461e-07 -1.2708501e-06 -329.80344 0 Loop time of 0.780884 on 1 procs for 741 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 = -329.79798275 -329.80344116 -329.80344116 Force two-norm initial, final = 1.15927 1.94971e-09 Force max component initial, final = 1.12119 1.57836e-09 Final line search alpha, max atom move = 1 1.57836e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60541 | 0.60541 | 0.60541 | 0.0 | 77.53 Neigh | 0.041076 | 0.041076 | 0.041076 | 0.0 | 5.26 Comm | 0.032124 | 0.032124 | 0.032124 | 0.0 | 4.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.1013 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875397 -329.87463 -329.87463 -349.33781 12.489083 -26.827987 -1033.6745 -329.87463 0 875400 -329.8756 -329.8756 368.17761 93.075377 159.20275 852.25469 -329.8756 0 875500 -329.88197 -329.88197 -4.8569551 0.090487507 -8.0152464 -6.6461062 -329.88197 0 875600 -329.88199 -329.88199 0.19935795 0.27695877 0.1816084 0.13950667 -329.88199 0 875700 -329.88199 -329.88199 -0.030829186 -0.041713909 -0.013380979 -0.037392669 -329.88199 0 875800 -329.88199 -329.88199 -0.019111509 -0.0049541208 -0.016543536 -0.03583687 -329.88199 0 875847 -329.88199 -329.88199 0.0023259363 -0.002403293 0.0039635737 0.0054175282 -329.88199 0 Loop time of 0.573193 on 1 procs for 450 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.874629767 -329.881989111 -329.881989111 Force two-norm initial, final = 1.32602 8.93597e-06 Force max component initial, final = 1.28328 6.72667e-06 Final line search alpha, max atom move = 1 6.72667e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39802 | 0.39802 | 0.39802 | 0.0 | 69.44 Neigh | 0.10385 | 0.10385 | 0.10385 | 0.0 | 18.12 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 2.58 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.08 Other | | 0.05596 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 875847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875847 -329.96239 -329.96239 -397.14663 -25.359076 -28.194559 -1137.8862 -329.96239 0 875900 -329.97138 -329.97138 -45.08155 21.954339 -83.207164 -73.991824 -329.97138 0 876000 -329.97166 -329.97166 8.9393898 4.1978254 11.052792 11.567552 -329.97166 0 876100 -329.97167 -329.97167 -0.024064171 0.15430948 0.82056962 -1.0470716 -329.97167 0 876200 -329.97167 -329.97167 0.014421287 0.082376104 0.13837274 -0.17748499 -329.97167 0 876300 -329.97167 -329.97167 -1.2040372e-05 7.4942897e-06 -4.6929414e-05 3.3140071e-06 -329.97167 0 876349 -329.97167 -329.97167 3.9750997e-08 2.8002308e-08 -2.5730815e-08 1.169815e-07 -329.97167 0 Loop time of 0.506338 on 1 procs for 502 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.962386008 -329.971666156 -329.971666156 Force two-norm initial, final = 1.46108 1.62559e-09 Force max component initial, final = 1.41218 5.71563e-10 Final line search alpha, max atom move = 1 5.71563e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3911 | 0.3911 | 0.3911 | 0.0 | 77.24 Neigh | 0.051291 | 0.051291 | 0.051291 | 0.0 | 10.13 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 3.32 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.11 Other | | 0.04645 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876349 -330.0604 -330.0604 -427.76195 -59.430607 -23.664468 -1200.1908 -330.0604 0 876400 -330.07096 -330.07096 24.771615 17.290675 36.111451 20.91272 -330.07096 0 876500 -330.07126 -330.07126 5.0590161 -0.94014187 5.4712152 10.645975 -330.07126 0 876600 -330.07126 -330.07126 0.64981261 1.9990456 0.31622644 -0.3658342 -330.07126 0 876700 -330.07126 -330.07126 1.3108838 0.44588845 1.564638 1.9221251 -330.07126 0 876800 -330.07127 -330.07127 -0.54178761 -0.45765233 -0.35681269 -0.8108978 -330.07127 0 876900 -330.07127 -330.07127 -0.26296848 -0.21247101 -0.66032712 0.083892704 -330.07127 0 877000 -330.07127 -330.07127 0.04268011 0.056845515 -0.10310745 0.17430227 -330.07127 0 877100 -330.07127 -330.07127 -8.2508274e-05 0.0021187656 -0.0022616751 -0.00010461536 -330.07127 0 877164 -330.07127 -330.07127 1.9438574e-05 0.00021599813 -0.00017220146 1.4519052e-05 -330.07127 0 Loop time of 1.43647 on 1 procs for 815 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 = -330.060401402 -330.071267587 -330.071267587 Force two-norm initial, final = 1.54457 3.56427e-07 Force max component initial, final = 1.48895 2.67813e-07 Final line search alpha, max atom move = 1 2.67813e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 79.99 Neigh | 0.064685 | 0.064685 | 0.064685 | 0.0 | 4.50 Comm | 0.042032 | 0.042032 | 0.042032 | 0.0 | 2.93 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Other | | 0.1796 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 877164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877164 -330.16538 -330.16538 -430.78695 -78.2627 -1.9151172 -1212.183 -330.16538 0 877200 -330.17672 -330.17672 26.344491 -0.14964097 31.89957 47.283544 -330.17672 0 877300 -330.17713 -330.17713 0.46263495 -14.506178 0.56853069 15.325552 -330.17713 0 877400 -330.17714 -330.17714 -0.010488576 -0.84726857 0.54937569 0.26642714 -330.17714 0 877500 -330.17714 -330.17714 -0.014521759 0.035777596 -0.068885615 -0.010457257 -330.17714 0 877600 -330.17714 -330.17714 0.0064996927 0.0059188633 0.006581363 0.0069988518 -330.17714 0 877700 -330.17714 -330.17714 4.1830663e-05 8.2544731e-05 9.0086574e-05 -4.7139315e-05 -330.17714 0 877800 -330.17714 -330.17714 2.6166653e-08 5.7591067e-07 -8.7940754e-07 3.8199683e-07 -330.17714 0 877867 -330.17714 -330.17714 -2.8191351e-09 6.866442e-09 -2.2573918e-09 -1.3066456e-08 -330.17714 0 Loop time of 1.3225 on 1 procs for 703 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 = -330.165375514 -330.177144623 -330.177144623 Force two-norm initial, final = 1.56359 6.56152e-11 Force max component initial, final = 1.50324 1.62077e-11 Final line search alpha, max atom move = 1 1.62077e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 79.95 Neigh | 0.093919 | 0.093919 | 0.093919 | 0.0 | 7.10 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 1.60 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.1491 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877867 -330.27127 -330.27127 -411.06114 -96.222543 34.350425 -1171.3113 -330.27127 0 877900 -330.28255 -330.28255 -7.547705 -25.807714 -52.001413 55.166012 -330.28255 0 878000 -330.28305 -330.28305 -1.4079995 -1.9252268 -1.0151835 -1.2835883 -330.28305 0 878100 -330.28305 -330.28305 -1.649742 -2.4570485 0.74733812 -3.2395156 -330.28305 0 878200 -330.28305 -330.28305 0.4754333 0.82146592 1.0657364 -0.46090248 -330.28305 0 878300 -330.28305 -330.28305 -0.10263146 -0.1551602 0.13361794 -0.28635213 -330.28305 0 878400 -330.28305 -330.28305 -0.034709191 -0.026081746 -0.081718849 0.0036730229 -330.28305 0 878500 -330.28305 -330.28305 -0.021449833 -0.0078297102 -0.052230932 -0.0042888568 -330.28305 0 878600 -330.28305 -330.28305 -0.0087554024 -0.019469172 -0.021768247 0.014971212 -330.28305 0 878700 -330.28305 -330.28305 -0.00045004567 -0.0015890965 -0.0025298482 0.0027688076 -330.28305 0 878772 -330.28305 -330.28305 -0.00022433338 0.0026317696 -0.0011525723 -0.0021521974 -330.28305 0 Loop time of 0.698339 on 1 procs for 905 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 = -330.271272444 -330.283052203 -330.283052203 Force two-norm initial, final = 1.51565 4.53964e-06 Force max component initial, final = 1.45202 3.26069e-06 Final line search alpha, max atom move = 1 3.26069e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57908 | 0.57908 | 0.57908 | 0.0 | 82.92 Neigh | 0.033999 | 0.033999 | 0.033999 | 0.0 | 4.87 Comm | 0.021272 | 0.021272 | 0.021272 | 0.0 | 3.05 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.11 Other | | 0.06304 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 878772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878772 -330.3704 -330.3704 -374.87777 -130.8871 74.707273 -1068.4535 -330.3704 0 878800 -330.38043 -330.38043 18.383178 6.1910465 43.83554 5.1229478 -330.38043 0 878900 -330.38105 -330.38105 -4.1277242 6.4025648 -24.129425 5.3436872 -330.38105 0 879000 -330.38108 -330.38108 -1.8687537 -3.1809866 -1.6924713 -0.73280312 -330.38108 0 879100 -330.38108 -330.38108 -0.47251893 -0.61104921 -0.34637878 -0.4601288 -330.38108 0 879200 -330.38108 -330.38108 -1.0794873 -0.67110188 -2.0661829 -0.50117719 -330.38108 0 879300 -330.38108 -330.38108 -0.094735574 -0.087686415 0.074804233 -0.27132454 -330.38108 0 879400 -330.38108 -330.38108 -0.075283401 -0.060011028 -0.11543718 -0.050401996 -330.38108 0 879500 -330.38108 -330.38108 0.0044072111 0.00010085805 0.045581236 -0.032460461 -330.38108 0 879600 -330.38108 -330.38108 -0.001326837 0.001479257 -0.0028836558 -0.0025761122 -330.38108 0 879700 -330.38108 -330.38108 -7.5454481e-05 -0.00026917303 -4.7232474e-05 9.0042062e-05 -330.38108 0 879800 -330.38108 -330.38108 0.00012356831 0.00020812596 7.5838351e-05 8.6740618e-05 -330.38108 0 879900 -330.38108 -330.38108 6.8164311e-07 7.7234486e-07 7.2195083e-07 5.5063364e-07 -330.38108 0 879945 -330.38108 -330.38108 1.3823287e-07 7.2628697e-08 2.4926936e-07 9.280056e-08 -330.38108 0 Loop time of 1.15811 on 1 procs for 1173 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370398117 -330.381082182 -330.381082182 Force two-norm initial, final = 1.39238 3.41856e-10 Force max component initial, final = 1.32407 3.08766e-10 Final line search alpha, max atom move = 1 3.08766e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99136 | 0.99136 | 0.99136 | 0.0 | 85.60 Neigh | 0.04056 | 0.04056 | 0.04056 | 0.0 | 3.50 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 2.38 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.09 Other | | 0.09737 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879945 -330.45451 -330.45451 -312.81438 -173.28953 115.14754 -880.30116 -330.45451 0 880000 -330.46244 -330.46244 -13.707944 -36.263051 3.3863507 -8.2471321 -330.46244 0 880100 -330.46269 -330.46269 11.396245 16.409987 10.065497 7.7132495 -330.46269 0 880200 -330.46269 -330.46269 0.30081525 0.11814173 0.49204603 0.29225799 -330.46269 0 880300 -330.46269 -330.46269 0.068305645 0.06699563 0.07001034 0.067910965 -330.46269 0 880400 -330.46269 -330.46269 -0.010247072 -0.013337692 -0.062781832 0.045378309 -330.46269 0 880500 -330.46269 -330.46269 -8.8785369e-05 0.00027576767 -0.00075781744 0.00021569366 -330.46269 0 880529 -330.46269 -330.46269 9.5406928e-05 -2.1522379e-05 5.9530448e-05 0.00024821271 -330.46269 0 Loop time of 0.509284 on 1 procs for 584 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 = -330.454505923 -330.462693283 -330.462693283 Force two-norm initial, final = 1.16754 5.21942e-07 Force max component initial, final = 1.09057 3.07595e-07 Final line search alpha, max atom move = 1 3.07595e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4117 | 0.4117 | 0.4117 | 0.0 | 80.84 Neigh | 0.039185 | 0.039185 | 0.039185 | 0.0 | 7.69 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 3.01 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.12 Other | | 0.04236 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880529 -330.51601 -330.51601 -208.21371 -194.49701 155.18869 -585.33281 -330.51601 0 880600 -330.52025 -330.52025 -15.314135 -44.79834 -14.600772 13.456707 -330.52025 0 880700 -330.52033 -330.52033 -5.527538 -8.2841177 -1.304114 -6.9943824 -330.52033 0 880800 -330.52033 -330.52033 0.72239161 0.74737829 1.1131097 0.30668687 -330.52033 0 880900 -330.52033 -330.52033 0.18984345 0.15205021 0.21170462 0.20577553 -330.52033 0 881000 -330.52033 -330.52033 -0.07341625 -0.087515425 -0.13395412 0.0012207895 -330.52033 0 881100 -330.52033 -330.52033 0.00021047279 -0.0033880202 0.067307119 -0.063287681 -330.52033 0 881200 -330.52033 -330.52033 0.0099034413 0.011133649 0.01713972 0.001436955 -330.52033 0 881300 -330.52033 -330.52033 0.00033591233 -0.00049690385 0.0008405602 0.00066408064 -330.52033 0 881400 -330.52033 -330.52033 9.7457836e-09 2.7217952e-07 -8.0121285e-08 -1.6282088e-07 -330.52033 0 881458 -330.52033 -330.52033 9.2515249e-08 9.7199923e-08 7.854061e-08 1.0180521e-07 -330.52033 0 Loop time of 1.52515 on 1 procs for 929 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 = -330.516012403 -330.520331653 -330.520331653 Force two-norm initial, final = 0.819362 2.01437e-10 Force max component initial, final = 0.724957 1.2612e-10 Final line search alpha, max atom move = 1 1.2612e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 83.48 Neigh | 0.046609 | 0.046609 | 0.046609 | 0.0 | 3.06 Comm | 0.023633 | 0.023633 | 0.023633 | 0.0 | 1.55 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.1807 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 111 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 : 881458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881458 -330.55036 -330.55036 -83.750821 -189.98594 191.00556 -252.27209 -330.55036 0 881500 -330.55128 -330.55128 11.563562 -3.3045957 8.7988924 29.19639 -330.55128 0 881600 -330.55135 -330.55135 -0.2886924 0.1111855 -0.035467064 -0.94179565 -330.55135 0 881700 -330.55135 -330.55135 -0.33239171 -1.2254938 0.48125018 -0.25293156 -330.55135 0 881800 -330.55135 -330.55135 0.05827567 0.5073462 -0.32355143 -0.008967764 -330.55135 0 881900 -330.55135 -330.55135 0.068230215 0.078307639 0.12102419 0.0053588177 -330.55135 0 882000 -330.55135 -330.55135 0.066254627 0.050788351 0.023015259 0.12496027 -330.55135 0 882100 -330.55135 -330.55135 0.019690914 0.064734362 0.0029239981 -0.0085856182 -330.55135 0 882200 -330.55135 -330.55135 0.033212395 0.045271067 0.021545357 0.032820761 -330.55135 0 882227 -330.55135 -330.55135 -0.0055488804 -0.030063003 -0.020736869 0.034153232 -330.55135 0 Loop time of 1.21662 on 1 procs for 769 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 = -330.550355155 -330.55135242 -330.55135242 Force two-norm initial, final = 0.468697 6.20756e-05 Force max component initial, final = 0.312388 4.22971e-05 Final line search alpha, max atom move = 1 4.22971e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99564 | 0.99564 | 0.99564 | 0.0 | 81.84 Neigh | 0.11539 | 0.11539 | 0.11539 | 0.0 | 9.48 Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 1.57 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.06 Other | | 0.08559 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 882227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882227 -330.5586 -330.5586 -13.571875 -208.10072 213.76726 -46.38217 -330.5586 0 882300 -330.55872 -330.55872 0.12433025 -1.2864661 1.1107224 0.54873444 -330.55872 0 882400 -330.55872 -330.55872 -0.050831451 -0.39140669 0.79786223 -0.55894989 -330.55872 0 882500 -330.55872 -330.55872 0.13361619 -0.57168782 0.49291811 0.47961828 -330.55872 0 882600 -330.55872 -330.55872 -0.11491396 -0.080364141 -0.047235137 -0.21714259 -330.55872 0 882700 -330.55872 -330.55872 -0.05105813 -0.10224594 -0.12058751 0.069659061 -330.55872 0 882800 -330.55872 -330.55872 1.2071624e-05 0.00020266186 0.00035412799 -0.00052057497 -330.55872 0 882900 -330.55872 -330.55872 0.00010374236 4.1900753e-05 0.00013556178 0.00013376453 -330.55872 0 883000 -330.55872 -330.55872 -1.6882656e-07 -2.8095415e-07 -2.7642717e-08 -1.978828e-07 -330.55872 0 883057 -330.55872 -330.55872 1.9467633e-08 1.9879326e-08 2.6325355e-08 1.2198219e-08 -330.55872 0 Loop time of 1.19325 on 1 procs for 830 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.558598885 -330.55872386 -330.55872386 Force two-norm initial, final = 0.374628 4.46583e-11 Force max component initial, final = 0.264685 3.25855e-11 Final line search alpha, max atom move = 1 3.25855e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 88.37 Neigh | 0.040868 | 0.040868 | 0.040868 | 0.0 | 3.42 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 1.63 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.07 Other | | 0.07751 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 883057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883057 -330.54643 -330.54643 22.166982 -231.14355 221.43622 76.208281 -330.54643 0 883100 -330.5466 -330.5466 -0.99797987 -0.83733762 -3.3153875 1.1587855 -330.5466 0 883200 -330.54661 -330.54661 -0.70084693 -1.4547609 0.057657073 -0.70543699 -330.54661 0 883300 -330.54661 -330.54661 -0.093844857 0.085273689 -0.35829283 -0.0085154278 -330.54661 0 883400 -330.54661 -330.54661 -0.039520742 -0.12870666 0.090841837 -0.080697406 -330.54661 0 883500 -330.54661 -330.54661 0.0015983482 0.0089697234 -0.0047592828 0.00058460411 -330.54661 0 883600 -330.54661 -330.54661 2.9781944e-05 -1.820561e-05 0.00030598282 -0.00019843138 -330.54661 0 883700 -330.54661 -330.54661 1.2993502e-06 -1.1015357e-06 5.6466162e-06 -6.4702996e-07 -330.54661 0 883705 -330.54661 -330.54661 -8.312539e-08 4.4061476e-07 3.2099361e-08 -7.2209029e-07 -330.54661 0 Loop time of 0.588143 on 1 procs for 648 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 = -330.546431201 -330.54660662 -330.54660662 Force two-norm initial, final = 0.408772 1.51913e-09 Force max component initial, final = 0.286196 8.94037e-10 Final line search alpha, max atom move = 1 8.94037e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52021 | 0.52021 | 0.52021 | 0.0 | 88.45 Neigh | 0.0082409 | 0.0082409 | 0.0082409 | 0.0 | 1.40 Comm | 0.014019 | 0.014019 | 0.014019 | 0.0 | 2.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.045 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 883705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883705 -330.51994 -330.51994 48.099799 -236.86445 216.1815 164.98235 -330.51994 0 883800 -330.52039 -330.52039 -1.0690731 -0.099909475 -1.7112112 -1.3960985 -330.52039 0 883900 -330.52039 -330.52039 -0.82866289 -0.046039657 -1.4224995 -1.0174495 -330.52039 0 884000 -330.52039 -330.52039 -0.51040462 0.041792769 -0.69946685 -0.87353979 -330.52039 0 884100 -330.52039 -330.52039 0.096474276 0.11851343 0.091669507 0.079239887 -330.52039 0 884200 -330.52039 -330.52039 0.022876741 0.058629895 -0.03141762 0.041417948 -330.52039 0 884300 -330.52039 -330.52039 0.00068493673 -0.00071465307 0.0020128756 0.00075658771 -330.52039 0 884400 -330.52039 -330.52039 0.00088782095 0.00033201741 0.0018214782 0.00050996723 -330.52039 0 884467 -330.52039 -330.52039 4.6575059e-05 8.1315534e-05 8.2646396e-05 -2.4236753e-05 -330.52039 0 Loop time of 1.08897 on 1 procs for 762 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 = -330.519944531 -330.520390773 -330.520390773 Force two-norm initial, final = 0.451694 1.49185e-07 Force max component initial, final = 0.293286 1.02312e-07 Final line search alpha, max atom move = 1 1.02312e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96414 | 0.96414 | 0.96414 | 0.0 | 88.54 Neigh | 0.01196 | 0.01196 | 0.01196 | 0.0 | 1.10 Comm | 0.016784 | 0.016784 | 0.016784 | 0.0 | 1.54 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.06 Other | | 0.09525 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 884467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884467 -330.48517 -330.48517 68.261244 -224.021 202.4952 226.30953 -330.48517 0 884500 -330.48585 -330.48585 -5.4383249 -13.21738 -3.8298105 0.73221597 -330.48585 0 884600 -330.48587 -330.48587 -0.84273828 -2.5960862 1.2351323 -1.167261 -330.48587 0 884700 -330.48587 -330.48587 0.014304924 0.17108619 -0.097437493 -0.030733921 -330.48587 0 884800 -330.48587 -330.48587 0.0018202222 -0.0058000513 0.085687076 -0.074426358 -330.48587 0 884900 -330.48587 -330.48587 -0.0026596281 -0.00774747 -0.010296311 0.010064897 -330.48587 0 885000 -330.48587 -330.48587 1.7776081e-05 -3.8119555e-05 4.8345394e-05 4.3102404e-05 -330.48587 0 885100 -330.48587 -330.48587 4.1223679e-08 -8.7095948e-08 1.253902e-07 8.5376784e-08 -330.48587 0 885171 -330.48587 -330.48587 3.6594855e-08 -1.481554e-08 9.9571552e-08 2.5028554e-08 -330.48587 0 Loop time of 0.869676 on 1 procs for 704 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485167836 -330.485871406 -330.485871406 Force two-norm initial, final = 0.476262 1.29042e-10 Force max component initial, final = 0.280229 1.23278e-10 Final line search alpha, max atom move = 1 1.23278e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71561 | 0.71561 | 0.71561 | 0.0 | 82.28 Neigh | 0.017754 | 0.017754 | 0.017754 | 0.0 | 2.04 Comm | 0.028777 | 0.028777 | 0.028777 | 0.0 | 3.31 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.08 Other | | 0.1067 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 885171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885171 -330.44764 -330.44764 79.817975 -190.67984 179.12531 251.00846 -330.44764 0 885200 -330.4484 -330.4484 -4.4230575 5.0181387 -17.696151 -0.59115993 -330.4484 0 885300 -330.44843 -330.44843 -0.99193861 -0.66793786 -0.17993761 -2.1279404 -330.44843 0 885400 -330.44843 -330.44843 0.11349127 0.69852721 -0.63409275 0.27603935 -330.44843 0 885500 -330.44843 -330.44843 0.072906165 0.40181758 -0.17299563 -0.010103446 -330.44843 0 885600 -330.44843 -330.44843 -0.00065353561 -0.021715083 0.011031748 0.0087227276 -330.44843 0 885700 -330.44843 -330.44843 -4.3091851e-05 -3.2342136e-05 -3.1846129e-05 -6.5087287e-05 -330.44843 0 885742 -330.44843 -330.44843 1.7534425e-06 -1.1619675e-06 5.7313035e-06 6.9099157e-07 -330.44843 0 Loop time of 0.499801 on 1 procs for 571 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 = -330.447644867 -330.448433172 -330.448433172 Force two-norm initial, final = 0.460317 7.59323e-09 Force max component initial, final = 0.310832 7.09669e-09 Final line search alpha, max atom move = 1 7.09669e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41378 | 0.41378 | 0.41378 | 0.0 | 82.79 Neigh | 0.034161 | 0.034161 | 0.034161 | 0.0 | 6.83 Comm | 0.012988 | 0.012988 | 0.012988 | 0.0 | 2.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.10 Other | | 0.03827 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885742 -330.41216 -330.41216 84.199772 -130.54237 146.69131 236.45038 -330.41216 0 885800 -330.41282 -330.41282 24.218528 25.355173 26.280242 21.020168 -330.41282 0 885900 -330.41283 -330.41283 -0.21256568 -0.3651971 -0.45509874 0.1825988 -330.41283 0 886000 -330.41283 -330.41283 0.61610847 0.48448975 0.46862993 0.89520572 -330.41283 0 886100 -330.41283 -330.41283 -0.016348402 -0.016302565 -0.020743039 -0.011999603 -330.41283 0 886200 -330.41283 -330.41283 -0.00048238183 -0.00061967356 -0.000733965 -9.3506942e-05 -330.41283 0 886300 -330.41283 -330.41283 1.7658788e-05 7.1929957e-05 6.9441845e-05 -8.8395438e-05 -330.41283 0 886326 -330.41283 -330.41283 -2.5432451e-06 8.9192871e-07 -2.5372741e-05 1.6851077e-05 -330.41283 0 Loop time of 0.59312 on 1 procs for 584 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 = -330.412158265 -330.41283032 -330.41283032 Force two-norm initial, final = 0.39267 3.78157e-08 Force max component initial, final = 0.292824 3.14214e-08 Final line search alpha, max atom move = 1 3.14214e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51016 | 0.51016 | 0.51016 | 0.0 | 86.01 Neigh | 0.013693 | 0.013693 | 0.013693 | 0.0 | 2.31 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 4.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.03962 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886326 -330.38276 -330.38276 83.494363 -48.123433 108.19108 190.41544 -330.38276 0 886400 -330.38321 -330.38321 -1.2292333 10.275788 -16.313044 2.349556 -330.38321 0 886500 -330.38321 -330.38321 -0.075329793 -0.07366615 -0.061900352 -0.090422879 -330.38321 0 886600 -330.38321 -330.38321 -0.0041778563 -0.0096037366 0.0016730351 -0.0046028674 -330.38321 0 886613 -330.38321 -330.38321 0.0015608302 0.0062424417 -0.0037297267 0.0021697756 -330.38321 0 Loop time of 0.209262 on 1 procs for 287 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.382764844 -330.383208898 -330.383208898 Force two-norm initial, final = 0.289011 1.27303e-05 Force max component initial, final = 0.235831 7.73249e-06 Final line search alpha, max atom move = 1 7.73249e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17213 | 0.17213 | 0.17213 | 0.0 | 82.26 Neigh | 0.011707 | 0.011707 | 0.011707 | 0.0 | 5.59 Comm | 0.0065949 | 0.0065949 | 0.0065949 | 0.0 | 3.15 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.04 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.11 Other | | 0.01851 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 886613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886613 -330.36263 -330.36263 64.495428 13.635848 63.753307 116.09713 -330.36263 0 886700 -330.36283 -330.36283 -1.6253908 0.21004982 -1.5687292 -3.5174929 -330.36283 0 886800 -330.36283 -330.36283 -0.16844039 -0.29881541 -0.95373207 0.74722632 -330.36283 0 886900 -330.36283 -330.36283 1.1341919 0.80978983 1.6729401 0.91984574 -330.36283 0 887000 -330.36283 -330.36283 0.019192174 0.045581687 0.001151949 0.010842886 -330.36283 0 887100 -330.36283 -330.36283 -0.021854909 -0.020140192 -0.017883737 -0.027540797 -330.36283 0 887200 -330.36283 -330.36283 -0.0012013538 -0.0011286606 -0.001080285 -0.0013951157 -330.36283 0 887300 -330.36283 -330.36283 -2.8378466e-05 -2.9705357e-05 -2.2187765e-05 -3.3242277e-05 -330.36283 0 887389 -330.36283 -330.36283 -2.5055756e-08 -1.4420809e-07 6.7591924e-08 1.4488967e-09 -330.36283 0 Loop time of 0.812365 on 1 procs for 776 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 = -330.36263473 -330.362827562 -330.362827562 Force two-norm initial, final = 0.173428 2.14456e-10 Force max component initial, final = 0.143798 1.78627e-10 Final line search alpha, max atom move = 1 1.78627e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69736 | 0.69736 | 0.69736 | 0.0 | 85.84 Neigh | 0.012349 | 0.012349 | 0.012349 | 0.0 | 1.52 Comm | 0.033526 | 0.033526 | 0.033526 | 0.0 | 4.13 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.10 Other | | 0.06821 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887389 -330.35347 -330.35347 13.968519 12.020419 13.05483 16.830307 -330.35347 0 887400 -330.35349 -330.35349 -0.99890307 -0.56217773 -1.0990375 -1.335494 -330.35349 0 887500 -330.35349 -330.35349 -0.59272074 -1.1465859 -0.75694408 0.12536776 -330.35349 0 887600 -330.35349 -330.35349 -0.6262462 -0.9112092 -0.86983459 -0.097694818 -330.35349 0 887700 -330.35349 -330.35349 -0.49121976 -0.59185047 -0.31355252 -0.5682563 -330.35349 0 887800 -330.35349 -330.35349 -0.018409076 0.0073474463 -0.02064792 -0.041926755 -330.35349 0 887900 -330.35349 -330.35349 -0.0035716169 -0.014835027 -0.00020408527 0.004324262 -330.35349 0 887908 -330.35349 -330.35349 -0.0056592943 0.02332565 -0.018498306 -0.021805227 -330.35349 0 Loop time of 0.661884 on 1 procs for 519 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 = -330.353467711 -330.353492927 -330.353492927 Force two-norm initial, final = 0.0364561 5.98914e-05 Force max component initial, final = 0.0208473 2.88929e-05 Final line search alpha, max atom move = 1 2.88929e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57701 | 0.57701 | 0.57701 | 0.0 | 87.18 Neigh | 0.019368 | 0.019368 | 0.019368 | 0.0 | 2.93 Comm | 0.012228 | 0.012228 | 0.012228 | 0.0 | 1.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.08 Other | | 0.05265 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 887908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887908 -330.35565 -330.35565 -52.702632 -26.632746 -39.81098 -91.664169 -330.35565 0 888000 -330.35571 -330.35571 -0.9237742 -0.12903835 -2.3714695 -0.27081473 -330.35571 0 888100 -330.35571 -330.35571 0.028058321 1.1400669 -0.50941807 -0.54647386 -330.35571 0 888200 -330.35571 -330.35571 -0.11317434 -0.35999439 0.70627868 -0.68580732 -330.35571 0 888300 -330.35571 -330.35571 -0.0042393396 -0.0023360773 -0.0024674319 -0.0079145097 -330.35571 0 888400 -330.35571 -330.35571 9.2426806e-08 1.5820877e-06 1.3328838e-06 -2.6376911e-06 -330.35571 0 888490 -330.35571 -330.35571 -3.2059019e-08 2.4147761e-07 -6.8223975e-07 3.4458508e-07 -330.35571 0 Loop time of 0.523287 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355649996 -330.355713823 -330.355713823 Force two-norm initial, final = 0.13058 9.95362e-10 Force max component initial, final = 0.113544 8.45036e-10 Final line search alpha, max atom move = 1 8.45036e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44343 | 0.44343 | 0.44343 | 0.0 | 84.74 Neigh | 0.011308 | 0.011308 | 0.011308 | 0.0 | 2.16 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.12 Other | | 0.05196 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 888490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888490 -330.36886 -330.36886 -103.38735 -32.752711 -88.521609 -188.88773 -330.36886 0 888500 -330.36908 -330.36908 52.375184 71.803903 94.37159 -9.0499416 -330.36908 0 888600 -330.36917 -330.36917 2.7250223 0.46178324 1.8742898 5.8389939 -330.36917 0 888700 -330.36917 -330.36917 -0.33860332 0.11125568 -1.5450619 0.41799627 -330.36917 0 888800 -330.36917 -330.36917 -0.13469541 -0.46065549 0.22097666 -0.16440739 -330.36917 0 888900 -330.36917 -330.36917 -0.00030734228 0.0052546081 -6.1004085e-05 -0.0061156308 -330.36917 0 889000 -330.36917 -330.36917 4.6005677e-07 9.1466524e-07 -8.9285459e-07 1.3583597e-06 -330.36917 0 889100 -330.36917 -330.36917 -2.297001e-10 -3.8272531e-09 4.237903e-09 -1.0997502e-09 -330.36917 0 889200 -330.36917 -330.36917 -5.4559349e-09 -6.7564504e-09 -3.6591184e-09 -5.9522358e-09 -330.36917 0 889207 -330.36917 -330.36917 4.0298916e-09 5.7330024e-09 2.3115081e-09 4.0451644e-09 -330.36917 0 Loop time of 0.950987 on 1 procs for 717 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368862597 -330.369167195 -330.369167195 Force two-norm initial, final = 0.267925 9.4077e-12 Force max component initial, final = 0.233962 7.10036e-12 Final line search alpha, max atom move = 1 7.10036e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79912 | 0.79912 | 0.79912 | 0.0 | 84.03 Neigh | 0.013041 | 0.013041 | 0.013041 | 0.0 | 1.37 Comm | 0.049231 | 0.049231 | 0.049231 | 0.0 | 5.18 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.08 Other | | 0.08858 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889207 -330.3917 -330.3917 -124.60801 21.579774 -130.41858 -264.98523 -330.3917 0 889300 -330.39232 -330.39232 -20.402646 -26.8851 -12.863883 -21.458956 -330.39232 0 889400 -330.39233 -330.39233 -0.68290199 -1.3243541 -0.62223457 -0.10211733 -330.39233 0 889500 -330.39233 -330.39233 -0.0087700828 0.058616861 -0.040763631 -0.044163479 -330.39233 0 889600 -330.39233 -330.39233 0.00021816703 -0.0025448862 0.0018943002 0.0013050871 -330.39233 0 889626 -330.39233 -330.39233 9.1251226e-05 0.0013165265 0.0016860004 -0.0027287732 -330.39233 0 Loop time of 0.451599 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 = -330.391701742 -330.392332906 -330.392332906 Force two-norm initial, final = 0.376099 4.30747e-06 Force max component initial, final = 0.328186 3.37978e-06 Final line search alpha, max atom move = 1 3.37978e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3602 | 0.3602 | 0.3602 | 0.0 | 79.76 Neigh | 0.052194 | 0.052194 | 0.052194 | 0.0 | 11.56 Comm | 0.010376 | 0.010376 | 0.010376 | 0.0 | 2.30 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.08 Other | | 0.02841 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 889626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889626 -330.42145 -330.42145 -131.17637 96.183266 -167.53886 -322.17351 -330.42145 0 889700 -330.4224 -330.4224 0.27022165 -1.5300096 3.3874209 -1.0467464 -330.4224 0 889800 -330.42241 -330.42241 -0.30900416 -0.92938778 -3.7783861 3.7807615 -330.42241 0 889900 -330.42241 -330.42241 0.055972537 0.01616353 0.069428636 0.082325447 -330.42241 0 890000 -330.42241 -330.42241 -0.0062530836 -0.022100655 -0.018396607 0.021738011 -330.42241 0 890100 -330.42241 -330.42241 -5.3665194e-05 -6.8113439e-05 -5.8475896e-05 -3.4406246e-05 -330.42241 0 890133 -330.42241 -330.42241 4.0146738e-06 4.8297395e-06 2.23798e-06 4.9763019e-06 -330.42241 0 Loop time of 0.412151 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421452242 -330.422414333 -330.422414333 Force two-norm initial, final = 0.475844 9.04382e-09 Force max component initial, final = 0.398966 6.16309e-09 Final line search alpha, max atom move = 1 6.16309e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33612 | 0.33612 | 0.33612 | 0.0 | 81.55 Neigh | 0.02495 | 0.02495 | 0.02495 | 0.0 | 6.05 Comm | 0.012945 | 0.012945 | 0.012945 | 0.0 | 3.14 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.12 Other | | 0.03751 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 890133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890133 -330.45466 -330.45466 -135.979 150.37762 -201.17152 -357.14311 -330.45466 0 890200 -330.45583 -330.45583 -1.2915549 6.9408216 1.4168068 -12.232293 -330.45583 0 890300 -330.45587 -330.45587 0.017421703 1.4109545 -0.6983067 -0.66038273 -330.45587 0 890400 -330.45587 -330.45587 -1.0427353 -0.3051939 -1.167196 -1.655816 -330.45587 0 890500 -330.45587 -330.45587 0.18865592 0.41704486 -0.082442331 0.23136524 -330.45587 0 890600 -330.45587 -330.45587 -0.0024927221 -0.0085000142 -0.0015114483 0.0025332961 -330.45587 0 890700 -330.45587 -330.45587 -3.021282e-06 -3.0572673e-06 7.9687538e-06 -1.3975332e-05 -330.45587 0 890800 -330.45587 -330.45587 4.6783283e-08 3.8687188e-08 -1.1094158e-08 1.1275682e-07 -330.45587 0 890862 -330.45587 -330.45587 -2.6677809e-09 -1.4665835e-08 1.874787e-09 4.7877056e-09 -330.45587 0 Loop time of 0.748757 on 1 procs for 729 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 = -330.454658495 -330.455865831 -330.455865831 Force two-norm initial, final = 0.551341 2.33806e-11 Force max component initial, final = 0.442213 1.81519e-11 Final line search alpha, max atom move = 1 1.81519e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61779 | 0.61779 | 0.61779 | 0.0 | 82.51 Neigh | 0.038866 | 0.038866 | 0.038866 | 0.0 | 5.19 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 2.46 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.09 Other | | 0.07287 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 890862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890862 -330.48716 -330.48716 -130.68103 185.27015 -228.28877 -349.02448 -330.48716 0 890900 -330.48821 -330.48821 -0.91099876 22.713646 -21.478311 -3.9683306 -330.48821 0 891000 -330.48834 -330.48834 -0.34385096 -1.7536702 -1.5502176 2.272335 -330.48834 0 891100 -330.48834 -330.48834 0.063937478 0.11123558 0.096704819 -0.016127971 -330.48834 0 891200 -330.48834 -330.48834 0.011134565 0.0027678609 -0.019359752 0.049995586 -330.48834 0 891300 -330.48834 -330.48834 4.486713e-05 0.00066686582 -0.00044479562 -8.746881e-05 -330.48834 0 891346 -330.48834 -330.48834 4.3153412e-06 2.3402838e-06 -3.0058204e-06 1.361156e-05 -330.48834 0 Loop time of 0.524701 on 1 procs for 484 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 = -330.487156836 -330.488339376 -330.488339376 Force two-norm initial, final = 0.574336 5.64651e-08 Force max component initial, final = 0.432101 1.6854e-08 Final line search alpha, max atom move = 1 1.6854e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44682 | 0.44682 | 0.44682 | 0.0 | 85.16 Neigh | 0.028721 | 0.028721 | 0.028721 | 0.0 | 5.47 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 2.44 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.09 Other | | 0.03579 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891346 -330.51339 -330.51339 -101.67015 213.40066 -244.68832 -273.72278 -330.51339 0 891400 -330.51414 -330.51414 3.8061007 2.453195 6.0463152 2.918792 -330.51414 0 891500 -330.51416 -330.51416 -1.3099523 -2.8782784 -1.7783121 0.72673367 -330.51416 0 891600 -330.51416 -330.51416 -1.7190379 -1.1307056 -0.93751833 -3.0888897 -330.51416 0 891700 -330.51417 -330.51417 -1.3991639 0.15546772 -4.4544761 0.10151652 -330.51417 0 891800 -330.51417 -330.51417 -0.10413602 -0.11992674 -0.054263166 -0.13821816 -330.51417 0 891900 -330.51417 -330.51417 -0.078790278 -0.078137414 -0.13081463 -0.027418785 -330.51417 0 892000 -330.51417 -330.51417 -0.090405283 0.025449281 -0.029571376 -0.26709376 -330.51417 0 892100 -330.51417 -330.51417 -0.00044903226 0.0628443 0.030397745 -0.094589142 -330.51417 0 892200 -330.51417 -330.51417 -0.0022259931 -0.0022078251 -0.0026459825 -0.0018241717 -330.51417 0 892300 -330.51417 -330.51417 -5.0560218e-08 5.6795944e-07 3.0779311e-07 -1.0274332e-06 -330.51417 0 892400 -330.51417 -330.51417 6.0379546e-09 7.7667282e-08 -8.5479951e-08 2.5926533e-08 -330.51417 0 892485 -330.51417 -330.51417 -1.6937277e-09 -1.6868461e-09 -2.1324302e-09 -1.2619069e-09 -330.51417 0 Loop time of 0.866169 on 1 procs for 1139 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51338558 -330.51416789 -330.51416789 Force two-norm initial, final = 0.531792 4.8073e-12 Force max component initial, final = 0.338829 2.63999e-12 Final line search alpha, max atom move = 1 2.63999e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73359 | 0.73359 | 0.73359 | 0.0 | 84.69 Neigh | 0.023209 | 0.023209 | 0.023209 | 0.0 | 2.68 Comm | 0.025988 | 0.025988 | 0.025988 | 0.0 | 3.00 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.03 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.12 Other | | 0.0821 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 892485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892485 -330.52631 -330.52631 -46.912207 235.88813 -248.84109 -127.78366 -330.52631 0 892500 -330.52656 -330.52656 1.5373443 -9.8409604 5.4954636 8.9575297 -330.52656 0 892600 -330.52659 -330.52659 -2.3778626 -2.5075815 -2.2530833 -2.3729232 -330.52659 0 892700 -330.52659 -330.52659 0.26408412 0.65598076 0.20188312 -0.065611526 -330.52659 0 892800 -330.52659 -330.52659 0.13551404 0.49117267 -0.11915437 0.034523813 -330.52659 0 892900 -330.52659 -330.52659 -0.009407274 0.018559636 0.027360665 -0.074142123 -330.52659 0 893000 -330.52659 -330.52659 -0.00044986561 -0.00035857602 -0.00043133215 -0.00055968867 -330.52659 0 893100 -330.52659 -330.52659 -3.3102327e-07 -2.7063816e-07 1.9163761e-07 -9.1406927e-07 -330.52659 0 893198 -330.52659 -330.52659 -8.3639964e-09 -9.0630614e-09 -1.1230029e-08 -4.798899e-09 -330.52659 0 Loop time of 0.833783 on 1 procs for 713 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 = -330.526313945 -330.526594634 -330.526594634 Force two-norm initial, final = 0.454728 2.31751e-11 Force max component initial, final = 0.307997 1.39032e-11 Final line search alpha, max atom move = 1 1.39032e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69379 | 0.69379 | 0.69379 | 0.0 | 83.21 Neigh | 0.013167 | 0.013167 | 0.013167 | 0.0 | 1.58 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 1.95 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.08 Other | | 0.1098 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 893198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893198 -330.519 -330.519 31.424145 248.63682 -238.64189 84.277508 -330.519 0 893200 -330.51911 -330.51911 2.2253435 12.007954 2.4546729 -7.7865967 -330.51911 0 893300 -330.51922 -330.51922 0.39215508 0.58203222 0.26078977 0.33364325 -330.51922 0 893400 -330.51922 -330.51922 0.38691033 0.3271904 0.8037858 0.029754778 -330.51922 0 893500 -330.51922 -330.51922 0.38179055 0.18806842 0.81733629 0.13996695 -330.51922 0 893600 -330.51922 -330.51922 -0.0044121481 0.039071689 -0.048192631 -0.0041155025 -330.51922 0 893700 -330.51922 -330.51922 0.0021566935 0.011019134 0.00073745049 -0.0052865043 -330.51922 0 893799 -330.51922 -330.51922 -6.2617898e-05 0.00070861675 -0.00028615813 -0.00061031231 -330.51922 0 Loop time of 0.736001 on 1 procs for 601 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518999526 -330.519220382 -330.519220382 Force two-norm initial, final = 0.440525 3.39467e-06 Force max component initial, final = 0.307729 8.7678e-07 Final line search alpha, max atom move = 1 8.7678e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61789 | 0.61789 | 0.61789 | 0.0 | 83.95 Neigh | 0.030998 | 0.030998 | 0.030998 | 0.0 | 4.21 Comm | 0.025218 | 0.025218 | 0.025218 | 0.0 | 3.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.07 Other | | 0.06125 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 893799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893799 -330.48481 -330.48481 204.94023 312.6222 -212.70619 514.90468 -330.48481 0 893800 -330.48499 -330.48499 -246.03167 -172.17535 -424.99794 -140.92172 -330.48499 0 893900 -330.48718 -330.48718 5.8445385 7.9800172 4.4427195 5.1108787 -330.48718 0 894000 -330.48721 -330.48721 -1.1905405 -1.1360494 -0.58440824 -1.8511639 -330.48721 0 894100 -330.48721 -330.48721 -0.88821509 -1.2790024 -1.3320784 -0.05356447 -330.48721 0 894200 -330.48721 -330.48721 -0.28871674 0.45947405 -0.63569535 -0.68992893 -330.48721 0 894300 -330.48721 -330.48721 0.062232361 -0.26069921 0.38531068 0.062085606 -330.48721 0 894400 -330.48721 -330.48721 0.14998496 0.21256592 0.21765051 0.019738438 -330.48721 0 894500 -330.48721 -330.48721 0.050243878 0.03682768 0.024233895 0.08967006 -330.48721 0 894600 -330.48721 -330.48721 0.0098342636 0.0075945873 0.012083133 0.0098250702 -330.48721 0 894700 -330.48721 -330.48721 1.7107295e-05 1.5823068e-05 1.747895e-05 1.8019868e-05 -330.48721 0 894800 -330.48721 -330.48721 7.0142134e-08 1.3616072e-07 2.6371215e-08 4.7894471e-08 -330.48721 0 894827 -330.48721 -330.48721 2.4165708e-08 2.1328858e-08 2.7071233e-08 2.4097032e-08 -330.48721 0 Loop time of 0.954609 on 1 procs for 1028 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 = -330.484809909 -330.487209643 -330.487209643 Force two-norm initial, final = 0.811309 6.14333e-11 Force max component initial, final = 0.637298 3.35243e-11 Final line search alpha, max atom move = 1 3.35243e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77859 | 0.77859 | 0.77859 | 0.0 | 81.56 Neigh | 0.024453 | 0.024453 | 0.024453 | 0.0 | 2.56 Comm | 0.034983 | 0.034983 | 0.034983 | 0.0 | 3.66 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.1155 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 894827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894827 -330.42064 -330.42064 412.54875 364.65675 -172.25813 1045.2476 -330.42064 0 894900 -330.42844 -330.42844 -1.9051534 -8.011083 1.394391 0.90123188 -330.42844 0 895000 -330.42863 -330.42863 0.065481829 -0.098826935 0.14786985 0.14740257 -330.42863 0 895100 -330.42863 -330.42863 -0.38366263 -0.19143338 -0.34284895 -0.61670557 -330.42863 0 895200 -330.42863 -330.42863 -0.16685232 0.097611017 -0.26877655 -0.32939144 -330.42863 0 895300 -330.42863 -330.42863 0.0016625237 0.00077586179 0.0044882148 -0.00027650541 -330.42863 0 895400 -330.42863 -330.42863 2.2291002e-06 8.3280577e-06 -1.127166e-05 9.6309024e-06 -330.42863 0 895500 -330.42863 -330.42863 2.8978027e-09 -9.6719967e-08 4.5261275e-08 6.01521e-08 -330.42863 0 895599 -330.42863 -330.42863 -9.8669409e-09 1.0189298e-10 -1.6260552e-08 -1.3442163e-08 -330.42863 0 Loop time of 0.583457 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.420641183 -330.428634331 -330.428634331 Force two-norm initial, final = 1.43305 2.72778e-11 Force max component initial, final = 1.29391 2.01419e-11 Final line search alpha, max atom move = 1 2.01419e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48565 | 0.48565 | 0.48565 | 0.0 | 83.24 Neigh | 0.025098 | 0.025098 | 0.025098 | 0.0 | 4.30 Comm | 0.017921 | 0.017921 | 0.017921 | 0.0 | 3.07 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.13 Other | | 0.05391 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 895599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895599 -330.33606 -330.33606 507.19017 307.45988 -125.33475 1339.4454 -330.33606 0 895600 -330.3368 -330.3368 -452.28196 -516.14074 -739.10452 -101.60061 -330.3368 0 895700 -330.34832 -330.34832 -33.130314 -38.943522 -8.2565931 -52.190825 -330.34832 0 895800 -330.34834 -330.34834 -0.60244428 -0.15899396 1.3494982 -2.9978371 -330.34834 0 895900 -330.34834 -330.34834 -0.20515769 -0.037076155 0.16795641 -0.74635333 -330.34834 0 896000 -330.34834 -330.34834 0.8093796 1.8368418 -0.35156371 0.9428607 -330.34834 0 896100 -330.34834 -330.34834 0.10999885 0.28899211 -0.0039808772 0.044985318 -330.34834 0 896200 -330.34834 -330.34834 0.089877459 0.084284997 0.1674535 0.017893881 -330.34834 0 896300 -330.34834 -330.34834 0.090198659 0.024048318 0.084679409 0.16186825 -330.34834 0 896400 -330.34834 -330.34834 0.00082121544 0.00062192107 0.00097457553 0.00086714973 -330.34834 0 896500 -330.34834 -330.34834 1.5193417e-05 9.7747887e-06 9.0832149e-06 2.6722246e-05 -330.34834 0 896587 -330.34834 -330.34834 -1.2198117e-07 -1.2436071e-07 -1.4028242e-07 -1.0130037e-07 -330.34834 0 Loop time of 1.20285 on 1 procs for 988 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336062161 -330.348339266 -330.348339266 Force two-norm initial, final = 1.77065 2.65982e-10 Force max component initial, final = 1.65858 1.7381e-10 Final line search alpha, max atom move = 1 1.7381e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0546 | 1.0546 | 1.0546 | 0.0 | 87.67 Neigh | 0.05931 | 0.05931 | 0.05931 | 0.0 | 4.93 Comm | 0.022431 | 0.022431 | 0.022431 | 0.0 | 1.86 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.07 Other | | 0.06547 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896587 -330.23976 -330.23976 536.36925 217.10558 -80.272068 1472.2742 -330.23976 0 896600 -330.25226 -330.25226 -10.425701 -59.479794 -8.6178053 36.820497 -330.25226 0 896700 -330.25402 -330.25402 3.3577966 4.8677654 -8.1627015 13.368326 -330.25402 0 896800 -330.25407 -330.25407 3.4813482 -0.062642405 1.499526 9.007161 -330.25407 0 896900 -330.25407 -330.25407 -0.017486745 0.24689186 0.0011111482 -0.30046324 -330.25407 0 897000 -330.25407 -330.25407 0.22098084 0.26918893 0.13083636 0.26291724 -330.25407 0 897100 -330.25407 -330.25407 -0.00424807 -0.016771838 0.028176113 -0.024148484 -330.25407 0 897200 -330.25407 -330.25407 -0.0031580103 -0.0074395914 -0.0035491482 0.0015147088 -330.25407 0 897300 -330.25407 -330.25407 -0.00075617629 -0.00033108991 -0.0011670769 -0.00077036205 -330.25407 0 897400 -330.25407 -330.25407 7.097532e-07 -9.2711185e-07 -2.874264e-06 5.9306355e-06 -330.25407 0 897500 -330.25407 -330.25407 1.2114806e-08 1.548693e-08 2.837821e-09 1.8019666e-08 -330.25407 0 897511 -330.25407 -330.25407 1.633197e-09 -4.8354071e-09 1.7221874e-09 8.0128106e-09 -330.25407 0 Loop time of 1.03159 on 1 procs for 924 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 = -330.239763521 -330.254072346 -330.254072346 Force two-norm initial, final = 1.91562 1.62596e-11 Force max component initial, final = 1.82369 9.92197e-12 Final line search alpha, max atom move = 1 9.92197e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90362 | 0.90362 | 0.90362 | 0.0 | 87.59 Neigh | 0.035648 | 0.035648 | 0.035648 | 0.0 | 3.46 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 2.14 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.08 Other | | 0.06923 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897511 -330.13884 -330.13884 541.9678 143.70033 -36.984422 1519.1875 -330.13884 0 897600 -330.15343 -330.15343 28.424335 5.4795561 51.508698 28.284752 -330.15343 0 897700 -330.15358 -330.15358 -2.711543 -2.9569364 -2.1302693 -3.0474233 -330.15358 0 897800 -330.15358 -330.15358 -0.0036795256 0.58987865 0.93452386 -1.5354411 -330.15358 0 897900 -330.15358 -330.15358 -0.025338509 0.15268393 -0.20718935 -0.021510103 -330.15358 0 898000 -330.15358 -330.15358 -0.35941928 -0.23898496 -0.37558609 -0.46368678 -330.15358 0 898100 -330.15358 -330.15358 -0.10685632 -0.12720153 -0.07215288 -0.12121455 -330.15358 0 898200 -330.15358 -330.15358 -0.13814606 -0.11131824 -0.14241983 -0.16070011 -330.15358 0 898300 -330.15358 -330.15358 -0.00035710075 0.00059636773 -0.0024958971 0.00082822717 -330.15358 0 898373 -330.15358 -330.15358 0.0016045781 -0.0075391858 0.01036465 0.0019882699 -330.15358 0 Loop time of 1.36402 on 1 procs for 862 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 = -330.138837689 -330.15358274 -330.15358274 Force two-norm initial, final = 1.96296 1.62564e-05 Force max component initial, final = 1.88251 1.28492e-05 Final line search alpha, max atom move = 1 1.28492e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 84.02 Neigh | 0.064415 | 0.064415 | 0.064415 | 0.0 | 4.72 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 1.55 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.1315 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 898373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898373 -330.03986 -330.03986 537.94784 101.44695 2.4861846 1509.9104 -330.03986 0 898400 -330.05314 -330.05314 -316.13629 -344.79128 -288.72116 -314.89643 -330.05314 0 898500 -330.05391 -330.05391 16.993769 15.877883 -0.48379924 35.587223 -330.05391 0 898600 -330.05392 -330.05392 1.7152228 1.6488717 3.3518231 0.1449735 -330.05392 0 898700 -330.05392 -330.05392 1.087018 2.2492774 0.62492177 0.38685476 -330.05392 0 898800 -330.05392 -330.05392 -0.012545666 -0.27750738 0.12120295 0.11866743 -330.05392 0 898900 -330.05392 -330.05392 0.11968115 0.10451192 0.06802496 0.18650656 -330.05392 0 899000 -330.05392 -330.05392 0.0059039313 0.043193117 -0.0013146139 -0.024166709 -330.05392 0 899100 -330.05392 -330.05392 -0.00019518877 -0.0015259751 0.00031021031 0.0006301985 -330.05392 0 899194 -330.05392 -330.05392 -4.9779512e-07 -2.280569e-07 -3.1419314e-07 -9.5113532e-07 -330.05392 0 Loop time of 0.958266 on 1 procs for 821 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 = -330.039860652 -330.053924584 -330.053924584 Force two-norm initial, final = 1.94545 2.14789e-09 Force max component initial, final = 1.87174 1.17878e-09 Final line search alpha, max atom move = 1 1.17878e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7629 | 0.7629 | 0.7629 | 0.0 | 79.61 Neigh | 0.083107 | 0.083107 | 0.083107 | 0.0 | 8.67 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 2.15 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.08 Other | | 0.09071 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 118 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 : 899194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899194 -329.94798 -329.94798 514.25051 69.709456 27.659433 1445.3826 -329.94798 0 899200 -329.95668 -329.95668 111.66589 96.263293 46.42621 192.30816 -329.95668 0 899300 -329.9604 -329.9604 18.391876 15.229751 20.777482 19.168394 -329.9604 0 899400 -329.96044 -329.96044 8.1660341 15.510219 4.1040685 4.8838149 -329.96044 0 899500 -329.96044 -329.96044 0.96363082 1.3146842 0.47499033 1.1012179 -329.96044 0 899600 -329.96045 -329.96045 -0.11311004 0.12373938 -0.80100823 0.33793873 -329.96045 0 899700 -329.96045 -329.96045 -0.00039144262 0.0030987585 -0.00033345358 -0.0039396328 -329.96045 0 899800 -329.96045 -329.96045 -6.0499003e-05 -0.0014669227 0.00028181901 0.0010036067 -329.96045 0 899827 -329.96045 -329.96045 0.0014939955 0.00020906798 0.0020984814 0.002174437 -329.96045 0 Loop time of 0.961338 on 1 procs for 633 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.947983006 -329.960445209 -329.960445209 Force two-norm initial, final = 1.85956 3.76497e-06 Force max component initial, final = 1.79248 2.69613e-06 Final line search alpha, max atom move = 1 2.69613e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83601 | 0.83601 | 0.83601 | 0.0 | 86.96 Neigh | 0.031949 | 0.031949 | 0.031949 | 0.0 | 3.32 Comm | 0.015555 | 0.015555 | 0.015555 | 0.0 | 1.62 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.07 Other | | 0.07704 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899827 -329.8656 -329.8656 462.51212 25.893196 32.955262 1328.6879 -329.8656 0 899900 -329.87573 -329.87573 -3.4390595 -5.5045064 -13.933863 9.1211909 -329.87573 0 900000 -329.87584 -329.87584 -6.7467612 -4.4688994 -7.6849052 -8.086479 -329.87584 0 900100 -329.87584 -329.87584 -1.6166628 -1.0522842 -2.6506175 -1.1470866 -329.87584 0 900200 -329.87584 -329.87584 -0.22009789 -0.64985205 -0.016081608 0.0056400015 -329.87584 0 900300 -329.87584 -329.87584 0.0053642638 -0.001954513 0.0030050847 0.01504222 -329.87584 0 900400 -329.87584 -329.87584 0.0010241525 -0.0012545073 0.0034335055 0.00089345932 -329.87584 0 900500 -329.87584 -329.87584 0.00040856083 -0.0066939031 0.0054229172 0.0024966684 -329.87584 0 900600 -329.87584 -329.87584 0.00011289379 0.00010920776 9.2205788e-05 0.00013726782 -329.87584 0 900623 -329.87584 -329.87584 5.8497489e-08 1.2658098e-07 -1.3917397e-08 6.2828887e-08 -329.87584 0 Loop time of 1.07502 on 1 procs for 796 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.86559645 -329.875842031 -329.875842031 Force two-norm initial, final = 1.70723 4.38658e-09 Force max component initial, final = 1.64843 9.21219e-10 Final line search alpha, max atom move = 0.5 4.60609e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83266 | 0.83266 | 0.83266 | 0.0 | 77.46 Neigh | 0.085888 | 0.085888 | 0.085888 | 0.0 | 7.99 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 3.47 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.08 Other | | 0.1182 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 96 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 : 900623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900623 -329.87922 -329.87922 -18.283161 -7.0026023 7.178705 -55.025587 -329.87922 0 900700 -329.87924 -329.87924 0.32397941 0.40236101 0.24496158 0.32461562 -329.87924 0 900800 -329.87924 -329.87924 0.080826632 0.089634594 0.11244076 0.040404544 -329.87924 0 900900 -329.87924 -329.87924 0.015481325 0.010488474 0.01083491 0.025120592 -329.87924 0 901000 -329.87924 -329.87924 0.00039052426 0.0025629774 -0.0019768265 0.0005854218 -329.87924 0 901060 -329.87924 -329.87924 1.1558541e-06 3.5322748e-06 2.9827024e-07 -3.6298284e-07 -329.87924 0 Loop time of 0.350613 on 1 procs for 437 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 = -329.879223477 -329.879241177 -329.879241177 Force two-norm initial, final = 0.0714545 1.21181e-08 Force max component initial, final = 0.0682922 4.38384e-09 Final line search alpha, max atom move = 1 4.38384e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30079 | 0.30079 | 0.30079 | 0.0 | 85.79 Neigh | 0.0045598 | 0.0045598 | 0.0045598 | 0.0 | 1.30 Comm | 0.010402 | 0.010402 | 0.010402 | 0.0 | 2.97 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.12 Other | | 0.03436 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 901060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901060 -329.79624 -329.79624 397.5866 -19.429793 32.477863 1179.7117 -329.79624 0 901100 -329.80393 -329.80393 2.5532206 -8.8741101 16.356856 0.17691602 -329.80393 0 901200 -329.80417 -329.80417 3.7352407 1.4576844 3.5551146 6.1929232 -329.80417 0 901300 -329.80417 -329.80417 0.02383835 0.07311504 0.092269536 -0.093869527 -329.80417 0 901400 -329.80417 -329.80417 0.0022516842 -0.065034324 0.034230547 0.03755883 -329.80417 0 901500 -329.80417 -329.80417 0.0017948857 0.0023781053 0.002034332 0.00097221992 -329.80417 0 901515 -329.80417 -329.80417 1.1999356e-05 0.007368472 0.0095059096 -0.016838384 -329.80417 0 Loop time of 0.66496 on 1 procs for 455 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.7962388 -329.804173478 -329.804173478 Force two-norm initial, final = 1.5153 2.57377e-05 Force max component initial, final = 1.46412 2.0895e-05 Final line search alpha, max atom move = 1 2.0895e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52881 | 0.52881 | 0.52881 | 0.0 | 79.52 Neigh | 0.051007 | 0.051007 | 0.051007 | 0.0 | 7.67 Comm | 0.025957 | 0.025957 | 0.025957 | 0.0 | 3.90 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.07 Other | | 0.05862 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901515 -329.73283 -329.73283 333.26669 -49.043445 30.508031 1018.3355 -329.73283 0 901600 -329.73864 -329.73864 11.59146 5.9864147 16.208593 12.579372 -329.73864 0 901700 -329.73867 -329.73867 -1.4862036 -4.324426 0.69474696 -0.82893192 -329.73867 0 901800 -329.73867 -329.73867 -0.67757798 -0.58591319 -0.33409785 -1.1127229 -329.73867 0 901900 -329.73867 -329.73867 -0.27820776 -1.2660939 -1.0024219 1.4338925 -329.73867 0 902000 -329.73867 -329.73867 -0.03715332 0.00083791636 0.0049999931 -0.11729787 -329.73867 0 902100 -329.73867 -329.73867 -0.07129454 -0.068133851 -0.30221349 0.15646372 -329.73867 0 902200 -329.73867 -329.73867 -0.0062953532 -0.0017149969 0.0046126405 -0.021783703 -329.73867 0 902300 -329.73867 -329.73867 0.002142865 -0.0010147464 0.004550406 0.0028929354 -329.73867 0 902369 -329.73867 -329.73867 1.5687917e-07 1.8916157e-05 1.1758402e-05 -3.0203921e-05 -329.73867 0 Loop time of 0.989674 on 1 procs for 854 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 = -329.732831812 -329.738674958 -329.738674958 Force two-norm initial, final = 1.30904 6.3796e-08 Force max component initial, final = 1.26424 3.74933e-08 Final line search alpha, max atom move = 1 3.74933e-08 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79426 | 0.79426 | 0.79426 | 0.0 | 80.25 Neigh | 0.037229 | 0.037229 | 0.037229 | 0.0 | 3.76 Comm | 0.067282 | 0.067282 | 0.067282 | 0.0 | 6.80 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.09 Other | | 0.08987 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 902369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902369 -329.67875 -329.67875 274.5341 -59.351249 31.536107 851.41743 -329.67875 0 902400 -329.68265 -329.68265 8.2162279 9.3622374 11.715232 3.5712144 -329.68265 0 902500 -329.6828 -329.6828 -2.3401921 -2.0739631 -2.0608819 -2.8857314 -329.6828 0 902600 -329.68281 -329.68281 -0.89934778 -0.76221665 1.0005802 -2.9364069 -329.68281 0 902700 -329.68281 -329.68281 -0.18574926 -0.2588302 -0.07441146 -0.22400611 -329.68281 0 902800 -329.68281 -329.68281 -0.059296376 -0.16190372 -0.051319794 0.035334383 -329.68281 0 902900 -329.68281 -329.68281 -0.39963546 -0.43690991 -0.38356214 -0.37843433 -329.68281 0 903000 -329.68281 -329.68281 -0.048849065 -0.0078256894 -0.049600219 -0.089121286 -329.68281 0 903100 -329.68281 -329.68281 -0.027837495 0.013750812 -0.048995419 -0.048267879 -329.68281 0 903126 -329.68281 -329.68281 -0.0011290454 -0.00068862068 -0.001174732 -0.0015237835 -329.68281 0 Loop time of 0.618575 on 1 procs for 757 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.678746353 -329.682814393 -329.682814393 Force two-norm initial, final = 1.09587 6.60324e-06 Force max component initial, final = 1.05731 1.8921e-06 Final line search alpha, max atom move = 1 1.8921e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50884 | 0.50884 | 0.50884 | 0.0 | 82.26 Neigh | 0.031128 | 0.031128 | 0.031128 | 0.0 | 5.03 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 3.11 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.12 Other | | 0.05846 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903126 -329.63423 -329.63423 220.87324 -52.358198 32.363637 682.61429 -329.63423 0 903200 -329.63682 -329.63682 20.833842 36.548914 21.347483 4.6051282 -329.63682 0 903300 -329.63685 -329.63685 -0.36473964 -0.41687414 0.082447268 -0.75979206 -329.63685 0 903400 -329.63685 -329.63685 -0.67167687 -1.9858413 -0.18788606 0.15869671 -329.63685 0 903500 -329.63685 -329.63685 0.029732182 -0.11400066 0.18274753 0.020449683 -329.63685 0 903600 -329.63685 -329.63685 0.16058289 0.33336665 0.19717587 -0.048793839 -329.63685 0 903700 -329.63685 -329.63685 -0.0025037752 -0.0053186081 0.022339006 -0.024531723 -329.63685 0 903800 -329.63685 -329.63685 -0.023060799 -0.02890386 -0.016230056 -0.024048481 -329.63685 0 903900 -329.63685 -329.63685 -5.8190528e-06 0.00019164967 -0.00015086555 -5.8241282e-05 -329.63685 0 904000 -329.63685 -329.63685 -9.900318e-08 3.9780437e-07 -4.7849517e-07 -2.1631874e-07 -329.63685 0 904100 -329.63685 -329.63685 1.5723354e-09 3.4005995e-09 -1.2845788e-09 2.6009856e-09 -329.63685 0 904118 -329.63685 -329.63685 2.0200891e-09 -5.1072162e-10 2.4150922e-09 4.1558967e-09 -329.63685 0 Loop time of 1.38078 on 1 procs for 992 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 = -329.634225013 -329.636848976 -329.636848976 Force two-norm initial, final = 0.879366 1.47564e-11 Force max component initial, final = 0.84788 5.16177e-12 Final line search alpha, max atom move = 1 5.16177e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 86.14 Neigh | 0.030086 | 0.030086 | 0.030086 | 0.0 | 2.18 Comm | 0.041107 | 0.041107 | 0.041107 | 0.0 | 2.98 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.07 Other | | 0.119 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 904118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904118 -329.59975 -329.59975 171.81285 -29.028058 29.757036 514.70958 -329.59975 0 904200 -329.60124 -329.60124 -10.115282 -0.48345857 -15.465195 -14.397193 -329.60124 0 904300 -329.60126 -329.60126 -0.044168791 -0.10904324 -0.01945137 -0.0040117585 -329.60126 0 904400 -329.60126 -329.60126 0.0098846422 0.040627481 0.019684867 -0.030658421 -329.60126 0 904500 -329.60126 -329.60126 -0.00010462142 0.0020094107 0.0041880439 -0.0065113189 -329.60126 0 904600 -329.60126 -329.60126 -2.4895623e-06 -2.6178114e-06 -2.0136247e-06 -2.8372507e-06 -329.60126 0 904699 -329.60126 -329.60126 -6.9633934e-08 -7.7971569e-08 -1.0578059e-07 -2.5149641e-08 -329.60126 0 Loop time of 0.693179 on 1 procs for 581 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 = -329.599748878 -329.601258062 -329.601258062 Force two-norm initial, final = 0.662648 1.68119e-10 Force max component initial, final = 0.639447 1.31432e-10 Final line search alpha, max atom move = 1 1.31432e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59402 | 0.59402 | 0.59402 | 0.0 | 85.70 Neigh | 0.028253 | 0.028253 | 0.028253 | 0.0 | 4.08 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 2.16 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05528 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904699 -329.5761 -329.5761 124.23794 2.2425337 22.79467 347.67662 -329.5761 0 904700 -329.57615 -329.57615 -112.06987 -161.15603 -149.19167 -25.861916 -329.57615 0 904800 -329.57681 -329.57681 -4.0104948 -2.8586393 -3.4698903 -5.7029549 -329.57681 0 904900 -329.57681 -329.57681 -0.3796392 -0.89142202 -0.061390661 -0.18610491 -329.57681 0 905000 -329.57681 -329.57681 0.91299018 0.099520073 1.0833154 1.5561351 -329.57681 0 905100 -329.57681 -329.57681 0.0050668449 0.022466524 -0.01161611 0.004350121 -329.57681 0 905200 -329.57681 -329.57681 -0.00039752812 -0.00032783768 -0.00043696427 -0.0004277824 -329.57681 0 905300 -329.57681 -329.57681 -9.3443738e-08 3.3843852e-06 -1.9924063e-06 -1.6723101e-06 -329.57681 0 905400 -329.57681 -329.57681 -5.9829129e-07 -5.3153843e-07 -5.5949553e-07 -7.038399e-07 -329.57681 0 905500 -329.57681 -329.57681 -4.2038121e-10 4.4846408e-10 -2.3855787e-09 6.7597102e-10 -329.57681 0 905552 -329.57681 -329.57681 -2.7805173e-09 -3.4133133e-09 -1.9158627e-10 -4.7366523e-09 -329.57681 0 Loop time of 0.765578 on 1 procs for 853 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 = -329.576102783 -329.57680785 -329.57680785 Force two-norm initial, final = 0.447328 7.557e-12 Force max component initial, final = 0.432001 5.88545e-12 Final line search alpha, max atom move = 1 5.88545e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66056 | 0.66056 | 0.66056 | 0.0 | 86.28 Neigh | 0.020267 | 0.020267 | 0.020267 | 0.0 | 2.65 Comm | 0.020233 | 0.020233 | 0.020233 | 0.0 | 2.64 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.06356 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 905552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905552 -329.56416 -329.56416 68.268419 16.551962 12.021545 176.23175 -329.56416 0 905600 -329.56435 -329.56435 3.029754 1.6531974 1.3204726 6.115592 -329.56435 0 905700 -329.56436 -329.56436 1.4108296 1.7737079 1.7644202 0.69436059 -329.56436 0 905800 -329.56436 -329.56436 0.55531343 0.5637437 -0.0021682409 1.1043648 -329.56436 0 905900 -329.56436 -329.56436 0.35542829 0.027863486 0.2001174 0.83830399 -329.56436 0 906000 -329.56436 -329.56436 0.016343912 0.0067838071 0.013570055 0.028677873 -329.56436 0 906017 -329.56436 -329.56436 -0.0018458445 0.031344077 0.018732677 -0.055614287 -329.56436 0 Loop time of 0.42475 on 1 procs for 465 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 = -329.564164128 -329.564359143 -329.564359143 Force two-norm initial, final = 0.22815 8.308e-05 Force max component initial, final = 0.219 6.91114e-05 Final line search alpha, max atom move = 1 6.91114e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36878 | 0.36878 | 0.36878 | 0.0 | 86.82 Neigh | 0.0084422 | 0.0084422 | 0.0084422 | 0.0 | 1.99 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 2.63 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.11 Other | | 0.03577 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906017 -329.56441 -329.56441 -0.4207973 0.87485041 -1.1221874 -1.0150549 -329.56441 0 906100 -329.56443 -329.56443 0.73158429 0.93981044 1.6143017 -0.35935927 -329.56443 0 906200 -329.56443 -329.56443 0.4681202 1.4518727 0.05519452 -0.10270659 -329.56443 0 906300 -329.56443 -329.56443 -0.082267648 -0.39288046 0.4004688 -0.25439128 -329.56443 0 906400 -329.56443 -329.56443 0.010118343 0.015550458 -0.0056203593 0.020424932 -329.56443 0 906455 -329.56443 -329.56443 0.00015440314 -0.00064610993 -0.00094606785 0.0020553872 -329.56443 0 Loop time of 0.325869 on 1 procs for 438 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.564411906 -329.564426326 -329.564426326 Force two-norm initial, final = 0.0160442 6.67956e-06 Force max component initial, final = 0.00571781 2.55435e-06 Final line search alpha, max atom move = 1 2.55435e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28266 | 0.28266 | 0.28266 | 0.0 | 86.74 Neigh | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 0.60 Comm | 0.0095503 | 0.0095503 | 0.0095503 | 0.0 | 2.93 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.13 Other | | 0.03122 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 906455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906455 -329.57682 -329.57682 -67.612615 -15.60755 -14.475943 -172.75435 -329.57682 0 906500 -329.57701 -329.57701 13.084627 6.2143014 18.518651 14.520928 -329.57701 0 906600 -329.57702 -329.57702 -0.072949229 -0.016881634 -0.013961395 -0.18800466 -329.57702 0 906700 -329.57702 -329.57702 -0.36700651 -1.1441764 0.12196476 -0.078807857 -329.57702 0 906800 -329.57702 -329.57702 -0.098560264 -0.19393841 -0.11031985 0.0085774702 -329.57702 0 906892 -329.57702 -329.57702 -0.0055410393 -0.0013130124 -0.0029714983 -0.012338607 -329.57702 0 Loop time of 0.598701 on 1 procs for 437 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 = -329.576824465 -329.577018948 -329.577018948 Force two-norm initial, final = 0.223833 1.67812e-05 Force max component initial, final = 0.214692 1.53338e-05 Final line search alpha, max atom move = 1 1.53338e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52566 | 0.52566 | 0.52566 | 0.0 | 87.80 Neigh | 0.017039 | 0.017039 | 0.017039 | 0.0 | 2.85 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 1.82 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.08 Other | | 0.04455 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 906892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906892 -329.60096 -329.60096 -119.40007 -3.2090399 -25.619695 -329.37148 -329.60096 0 906900 -329.60151 -329.60151 2.88686 17.730816 -0.63437206 -8.4358635 -329.60151 0 907000 -329.60164 -329.60164 -1.5197537 -0.9552639 -2.1944399 -1.4095574 -329.60164 0 907100 -329.60164 -329.60164 -0.8141769 -1.573957 -0.047517251 -0.82105642 -329.60164 0 907200 -329.60164 -329.60164 -0.91368259 -1.1548601 -0.73888122 -0.84730645 -329.60164 0 907300 -329.60165 -329.60165 -0.048783163 -0.32734247 0.44381182 -0.26281884 -329.60165 0 907400 -329.60165 -329.60165 -0.0026867731 0.0010289791 0.00058458834 -0.0096738868 -329.60165 0 907500 -329.60165 -329.60165 -0.0004798061 -0.0005422706 0.0033840519 -0.0042811996 -329.60165 0 907600 -329.60165 -329.60165 -2.6205746e-06 -3.6161199e-05 -3.8103781e-05 6.6403256e-05 -329.60165 0 907621 -329.60165 -329.60165 4.9065327e-05 -0.00010736664 1.0350926e-05 0.00024421169 -329.60165 0 Loop time of 0.781745 on 1 procs for 729 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 = -329.600961958 -329.601645255 -329.601645255 Force two-norm initial, final = 0.424286 3.49135e-07 Force max component initial, final = 0.409303 3.03477e-07 Final line search alpha, max atom move = 1 3.03477e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63013 | 0.63013 | 0.63013 | 0.0 | 80.61 Neigh | 0.015596 | 0.015596 | 0.015596 | 0.0 | 1.99 Comm | 0.044454 | 0.044454 | 0.044454 | 0.0 | 5.69 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.09078 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 907621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907621 -329.63607 -329.63607 -160.69763 25.791568 -32.859289 -475.02517 -329.63607 0 907700 -329.63748 -329.63748 -1.5971843 11.338508 -0.44470927 -15.685352 -329.63748 0 907800 -329.6375 -329.6375 3.3769127 1.8132595 4.2262501 4.0912285 -329.6375 0 907900 -329.6375 -329.6375 0.80751879 0.73678171 1.0117955 0.67397915 -329.6375 0 908000 -329.6375 -329.6375 0.14574165 0.23946611 0.086947737 0.1108111 -329.6375 0 908100 -329.6375 -329.6375 0.22855097 0.33802038 0.0012575324 0.34637499 -329.6375 0 908200 -329.6375 -329.6375 0.021132652 0.035646797 -0.010964088 0.038715248 -329.6375 0 908300 -329.6375 -329.6375 0.020264192 0.018330717 0.027407782 0.015054077 -329.6375 0 908400 -329.6375 -329.6375 -0.0028756546 -0.0023804579 -0.0032299792 -0.0030165266 -329.6375 0 908500 -329.6375 -329.6375 -0.00047308427 0.0016803097 -0.0017621372 -0.0013374253 -329.6375 0 908600 -329.6375 -329.6375 -5.6714219e-06 -3.2640524e-05 3.4215772e-05 -1.8589514e-05 -329.6375 0 908700 -329.6375 -329.6375 -2.2200611e-07 -9.7757314e-07 1.0818683e-06 -7.7031347e-07 -329.6375 0 908800 -329.6375 -329.6375 5.5221232e-08 1.1274944e-07 -4.4597e-08 9.7511252e-08 -329.6375 0 908817 -329.6375 -329.6375 -3.7205949e-08 -3.7848109e-09 -6.9808493e-08 -3.8024543e-08 -329.6375 0 Loop time of 1.13634 on 1 procs for 1196 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 = -329.636065827 -329.637501638 -329.637501638 Force two-norm initial, final = 0.612129 1.00414e-10 Force max component initial, final = 0.590236 8.67292e-11 Final line search alpha, max atom move = 1 8.67292e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96912 | 0.96912 | 0.96912 | 0.0 | 85.28 Neigh | 0.035103 | 0.035103 | 0.035103 | 0.0 | 3.09 Comm | 0.041524 | 0.041524 | 0.041524 | 0.0 | 3.65 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.10 Other | | 0.08923 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 908817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908817 -329.6815 -329.6815 -202.63558 46.166111 -35.401068 -618.67177 -329.6815 0 908900 -329.68394 -329.68394 -21.474093 -9.9640074 -25.908652 -28.54962 -329.68394 0 909000 -329.68397 -329.68397 -0.53177275 -0.48249286 0.34786708 -1.4606925 -329.68397 0 909100 -329.68398 -329.68398 -0.34511415 -0.88556003 0.043746807 -0.19352922 -329.68398 0 909200 -329.68398 -329.68398 0.053537382 0.34222513 0.52769698 -0.70930996 -329.68398 0 909300 -329.68398 -329.68398 0.011228664 -0.018474515 0.15010575 -0.097945246 -329.68398 0 909400 -329.68398 -329.68398 0.0016456729 -0.041830679 0.01988797 0.026879727 -329.68398 0 909500 -329.68398 -329.68398 -0.0025999581 -0.0021955924 0.0013510947 -0.0069553767 -329.68398 0 909600 -329.68398 -329.68398 1.222209e-07 -1.8127989e-06 -2.2171569e-06 4.3966185e-06 -329.68398 0 909700 -329.68398 -329.68398 8.6583781e-09 7.7550591e-08 -1.0970537e-07 5.8129915e-08 -329.68398 0 909720 -329.68398 -329.68398 -1.0865352e-08 -2.0177107e-08 -1.7777665e-08 5.3587148e-09 -329.68398 0 Loop time of 0.82387 on 1 procs for 903 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 = -329.68150238 -329.683975787 -329.683975787 Force two-norm initial, final = 0.797315 3.63586e-11 Force max component initial, final = 0.768603 2.50595e-11 Final line search alpha, max atom move = 1 2.50595e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66941 | 0.66941 | 0.66941 | 0.0 | 81.25 Neigh | 0.041983 | 0.041983 | 0.041983 | 0.0 | 5.10 Comm | 0.038948 | 0.038948 | 0.038948 | 0.0 | 4.73 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.12 Other | | 0.07237 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 909720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909720 -329.73708 -329.73708 -249.13565 49.659399 -33.808546 -763.25781 -329.73708 0 909800 -329.74088 -329.74088 -10.558699 -14.529846 -4.9971448 -12.149106 -329.74088 0 909900 -329.74091 -329.74091 -0.15420187 0.45966307 -1.266103 0.34383431 -329.74091 0 910000 -329.74091 -329.74091 -0.16090496 -0.18385739 0.40291987 -0.70177736 -329.74091 0 910100 -329.74091 -329.74091 0.0064995928 0.022455066 0.010960393 -0.01391668 -329.74091 0 910200 -329.74091 -329.74091 0.0021495216 0.008276825 0.000148631 -0.0019768912 -329.74091 0 910300 -329.74091 -329.74091 4.2638122e-06 -6.3854614e-06 8.3056443e-06 1.0871254e-05 -329.74091 0 910400 -329.74091 -329.74091 1.8178994e-06 2.10024e-05 -2.2787575e-05 7.2388735e-06 -329.74091 0 910500 -329.74091 -329.74091 -8.8207524e-08 -5.9525483e-08 -1.2417331e-07 -8.0923777e-08 -329.74091 0 910521 -329.74091 -329.74091 2.5723866e-09 2.3113742e-10 4.7339616e-09 2.7520608e-09 -329.74091 0 Loop time of 1.35347 on 1 procs for 801 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737077215 -329.740906681 -329.740906681 Force two-norm initial, final = 0.981943 1.195e-11 Force max component initial, final = 0.948044 5.87888e-12 Final line search alpha, max atom move = 1 5.87888e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 81.36 Neigh | 0.08368 | 0.08368 | 0.08368 | 0.0 | 6.18 Comm | 0.033574 | 0.033574 | 0.033574 | 0.0 | 2.48 Output | 0.014338 | 0.014338 | 0.014338 | 0.0 | 1.06 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.06 Other | | 0.1199 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 910521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910521 -329.80302 -329.80302 -299.69388 37.448256 -30.913456 -905.61645 -329.80302 0 910600 -329.80847 -329.80847 5.6076851 1.365618 9.9070798 5.5503576 -329.80847 0 910700 -329.80853 -329.80853 0.17525133 0.694784 3.1333812 -3.3024112 -329.80853 0 910800 -329.80853 -329.80853 -0.028048205 -0.13233759 -0.044215921 0.092408901 -329.80853 0 910900 -329.80853 -329.80853 0.00013403352 0.0023158064 0.00124493 -0.0031586358 -329.80853 0 911000 -329.80853 -329.80853 2.3904347e-05 -3.3112295e-05 8.2096314e-06 9.6615705e-05 -329.80853 0 911100 -329.80853 -329.80853 2.206392e-07 2.4467537e-06 -4.2445607e-06 2.4597247e-06 -329.80853 0 911200 -329.80853 -329.80853 7.1645584e-10 6.6058709e-09 1.6213145e-09 -6.0778179e-09 -329.80853 0 911261 -329.80853 -329.80853 5.998515e-09 6.3159447e-09 4.0837119e-09 7.5958883e-09 -329.80853 0 Loop time of 1.09578 on 1 procs for 740 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 = -329.803024909 -329.808528448 -329.808528448 Force two-norm initial, final = 1.16282 1.6487e-11 Force max component initial, final = 1.1246 9.43372e-12 Final line search alpha, max atom move = 1 9.43372e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86798 | 0.86798 | 0.86798 | 0.0 | 79.21 Neigh | 0.048773 | 0.048773 | 0.048773 | 0.0 | 4.45 Comm | 0.041624 | 0.041624 | 0.041624 | 0.0 | 3.80 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.08 Other | | 0.1364 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911261 -329.87984 -329.87984 -351.83143 10.445076 -30.121636 -1035.8177 -329.87984 0 911300 -329.88694 -329.88694 13.919169 11.228698 -10.088779 40.617588 -329.88694 0 911400 -329.88722 -329.88722 2.1559627 -1.1457705 0.85586166 6.7577969 -329.88722 0 911500 -329.88725 -329.88725 -1.8054804 -2.9546269 1.652455 -4.1142695 -329.88725 0 911600 -329.88725 -329.88725 0.024456698 0.023150142 0.026719379 0.023500573 -329.88725 0 911700 -329.88725 -329.88725 -7.2252534e-05 -0.0010788119 -0.00079403255 0.0016560869 -329.88725 0 911800 -329.88725 -329.88725 -9.7517506e-08 1.4181046e-06 2.2219093e-06 -3.9325664e-06 -329.88725 0 911900 -329.88725 -329.88725 1.6424647e-08 1.6617727e-08 6.2489161e-09 2.6407297e-08 -329.88725 0 911924 -329.88725 -329.88725 6.6653044e-09 5.9182493e-09 2.4923576e-08 -1.0845912e-08 -329.88725 0 Loop time of 0.654917 on 1 procs for 663 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 = -329.879839837 -329.887246303 -329.887246303 Force two-norm initial, final = 1.32889 3.51584e-11 Force max component initial, final = 1.28591 3.09313e-11 Final line search alpha, max atom move = 1 3.09313e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52068 | 0.52068 | 0.52068 | 0.0 | 79.50 Neigh | 0.062857 | 0.062857 | 0.062857 | 0.0 | 9.60 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 2.82 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.10 Other | | 0.05213 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 116 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 : 911924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911924 -329.96776 -329.96776 -397.76897 -25.251786 -30.561458 -1137.4937 -329.96776 0 912000 -329.97688 -329.97688 11.567551 -25.331217 52.922204 7.1116661 -329.97688 0 912100 -329.97705 -329.97705 0.34359595 2.0749501 0.14121746 -1.1853797 -329.97705 0 912200 -329.97705 -329.97705 0.34768919 0.096270336 -0.27828234 1.2250796 -329.97705 0 912300 -329.97705 -329.97705 0.18581407 0.30528104 0.41157872 -0.15941756 -329.97705 0 912400 -329.97705 -329.97705 0.019268111 0.065062343 0.011286453 -0.018544462 -329.97705 0 912500 -329.97705 -329.97705 0.017632615 0.018937156 0.014895204 0.019065485 -329.97705 0 912600 -329.97705 -329.97705 0.00010393929 0.00012683556 0.00012941942 5.5562897e-05 -329.97705 0 912700 -329.97705 -329.97705 -2.034322e-09 -3.8149357e-10 -3.3944566e-09 -2.3270157e-09 -329.97705 0 912800 -329.97705 -329.97705 4.4424297e-08 8.9195384e-09 2.3912664e-08 1.0044069e-07 -329.97705 0 912888 -329.97705 -329.97705 -4.056223e-10 -5.9942678e-10 -1.5789768e-09 9.6153664e-10 -329.97705 0 Loop time of 1.23427 on 1 procs for 964 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 = -329.967757596 -329.977052702 -329.977052702 Force two-norm initial, final = 1.46072 4.56816e-12 Force max component initial, final = 1.41166 1.95883e-12 Final line search alpha, max atom move = 1 1.95883e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 84.07 Neigh | 0.042131 | 0.042131 | 0.042131 | 0.0 | 3.41 Comm | 0.026658 | 0.026658 | 0.026658 | 0.0 | 2.16 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.08 Other | | 0.1267 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912888 -330.06568 -330.06568 -425.46757 -56.1971 -24.207596 -1195.998 -330.06568 0 912900 -330.07534 -330.07534 -89.394388 -147.67362 -14.817372 -105.69217 -330.07534 0 913000 -330.07646 -330.07646 -2.0929698 2.1350982 -4.6195009 -3.7945066 -330.07646 0 913100 -330.0765 -330.0765 -0.48262308 0.1858626 -1.0053176 -0.62841421 -330.0765 0 913200 -330.0765 -330.0765 -0.028406264 -0.0021660016 -0.087583803 0.0045310139 -330.0765 0 913300 -330.0765 -330.0765 -0.048710558 0.10009235 -0.075811622 -0.1704124 -330.0765 0 913400 -330.0765 -330.0765 0.00021895973 0.00059683411 -2.0893683e-05 8.0938775e-05 -330.0765 0 913477 -330.0765 -330.0765 -9.0201639e-05 -5.5868563e-05 -0.00010771127 -0.00010702508 -330.0765 0 Loop time of 0.73585 on 1 procs for 589 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 = -330.065681338 -330.076500906 -330.076500906 Force two-norm initial, final = 1.53913 2.02609e-07 Force max component initial, final = 1.48371 1.33571e-07 Final line search alpha, max atom move = 1 1.33571e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58589 | 0.58589 | 0.58589 | 0.0 | 79.62 Neigh | 0.053055 | 0.053055 | 0.053055 | 0.0 | 7.21 Comm | 0.049402 | 0.049402 | 0.049402 | 0.0 | 6.71 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.08 Other | | 0.04681 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 126 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 : 913477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913477 -330.17009 -330.17009 -427.75129 -75.819021 -2.5164399 -1204.9184 -330.17009 0 913500 -330.18105 -330.18105 50.859532 100.84148 -113.65701 165.39412 -330.18105 0 913600 -330.18175 -330.18175 4.2432714 4.9584487 4.2443949 3.5269706 -330.18175 0 913700 -330.18176 -330.18176 2.0302706 2.5619121 -0.0044785735 3.5333784 -330.18176 0 913800 -330.18176 -330.18176 0.26948038 0.32526021 0.11429734 0.3688836 -330.18176 0 913900 -330.18176 -330.18176 0.0070817486 0.0093019298 -0.016350253 0.028293569 -330.18176 0 913987 -330.18176 -330.18176 9.3383498e-06 0.036681141 0.015995442 -0.052648568 -330.18176 0 Loop time of 0.548187 on 1 procs for 510 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.170091109 -330.181760074 -330.181760074 Force two-norm initial, final = 1.5542 8.2329e-05 Force max component initial, final = 1.49421 6.53043e-05 Final line search alpha, max atom move = 1 6.53043e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45523 | 0.45523 | 0.45523 | 0.0 | 83.04 Neigh | 0.037454 | 0.037454 | 0.037454 | 0.0 | 6.83 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 2.67 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.09 Other | | 0.0403 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913987 -330.27494 -330.27494 -408.35205 -96.617901 32.628922 -1161.0672 -330.27494 0 914000 -330.28539 -330.28539 -74.24775 -44.983285 -61.910745 -115.84922 -330.28539 0 914100 -330.28654 -330.28654 4.1638326 -3.9551227 5.9109043 10.535716 -330.28654 0 914200 -330.28656 -330.28656 -1.13264 2.1040779 -1.3664291 -4.1355688 -330.28656 0 914300 -330.28656 -330.28656 -0.44776157 -0.71350625 -0.34653255 -0.2832459 -330.28656 0 914400 -330.28656 -330.28656 0.0064165452 0.0070865078 0.0059030128 0.0062601151 -330.28656 0 914493 -330.28656 -330.28656 -2.5790015e-05 -1.1303986e-05 -3.7421579e-05 -2.8644479e-05 -330.28656 0 Loop time of 0.923252 on 1 procs for 506 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.274937831 -330.286561767 -330.286561767 Force two-norm initial, final = 1.50259 6.44987e-08 Force max component initial, final = 1.4393 4.63702e-08 Final line search alpha, max atom move = 1 4.63702e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71473 | 0.71473 | 0.71473 | 0.0 | 77.41 Neigh | 0.10612 | 0.10612 | 0.10612 | 0.0 | 11.49 Comm | 0.014702 | 0.014702 | 0.014702 | 0.0 | 1.59 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.06 Other | | 0.08703 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914493 -330.37254 -330.37254 -370.84651 -131.88279 72.742337 -1053.3991 -330.37254 0 914500 -330.38074 -330.38074 -54.182728 17.349243 -76.298517 -103.59891 -330.38074 0 914600 -330.38295 -330.38295 16.301704 10.324722 23.786406 14.793983 -330.38295 0 914700 -330.38298 -330.38298 -1.6551183 -0.49455313 -0.57489942 -3.8959024 -330.38298 0 914800 -330.38298 -330.38298 -0.57550501 -0.41543764 -1.4479955 0.13691814 -330.38298 0 914900 -330.38298 -330.38298 -1.077863 -1.1192836 -1.015887 -1.0984184 -330.38298 0 915000 -330.38298 -330.38298 0.016232053 0.019446475 0.025851606 0.0033980769 -330.38298 0 915004 -330.38298 -330.38298 0.0025019505 -0.0048905873 0.0094255825 0.0029708561 -330.38298 0 Loop time of 0.921741 on 1 procs for 511 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372535509 -330.382980171 -330.382980171 Force two-norm initial, final = 1.37321 3.08672e-05 Force max component initial, final = 1.30539 1.16752e-05 Final line search alpha, max atom move = 1 1.16752e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7167 | 0.7167 | 0.7167 | 0.0 | 77.76 Neigh | 0.07277 | 0.07277 | 0.07277 | 0.0 | 7.89 Comm | 0.039234 | 0.039234 | 0.039234 | 0.0 | 4.26 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.09243 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 915004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915004 -330.4546 -330.4546 -305.73816 -172.38253 113.49537 -858.32732 -330.4546 0 915100 -330.4624 -330.4624 2.8806089 8.941908 1.3622778 -1.6623592 -330.4624 0 915200 -330.46245 -330.46245 -0.61387448 -0.29787615 -0.29513122 -1.2486161 -330.46245 0 915300 -330.46245 -330.46245 -0.54158895 -1.0534781 -0.30139916 -0.26988955 -330.46245 0 915400 -330.46245 -330.46245 -0.24825099 1.6702323 -1.0642296 -1.3507557 -330.46245 0 915500 -330.46245 -330.46245 -0.036551259 0.10404595 -0.12581568 -0.087884044 -330.46245 0 915600 -330.46245 -330.46245 -0.011852582 -0.049752259 0.020257243 -0.0060627281 -330.46245 0 915700 -330.46245 -330.46245 -0.010282293 0.01300093 -0.041112658 -0.0027351507 -330.46245 0 915800 -330.46245 -330.46245 -0.00012323821 -0.00021615544 -0.00037896895 0.00022540976 -330.46245 0 915900 -330.46245 -330.46245 -6.3297917e-06 7.2745668e-06 -4.4811836e-06 -2.1782758e-05 -330.46245 0 916000 -330.46245 -330.46245 -1.3599646e-06 -1.8215498e-06 -9.0485092e-07 -1.3534932e-06 -330.46245 0 916100 -330.46245 -330.46245 -1.11712e-08 -1.5031518e-08 1.2657634e-08 -3.1139715e-08 -330.46245 0 916157 -330.46245 -330.46245 8.3732897e-09 6.6069635e-09 -8.3839084e-09 2.6896814e-08 -330.46245 0 Loop time of 1.13789 on 1 procs for 1153 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 = -330.454597021 -330.462447428 -330.462447428 Force two-norm initial, final = 1.13947 3.65406e-11 Force max component initial, final = 1.06334 3.3331e-11 Final line search alpha, max atom move = 1 3.3331e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96101 | 0.96101 | 0.96101 | 0.0 | 84.46 Neigh | 0.049834 | 0.049834 | 0.049834 | 0.0 | 4.38 Comm | 0.030795 | 0.030795 | 0.030795 | 0.0 | 2.71 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.09 Other | | 0.09497 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 916157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916157 -330.51362 -330.51362 -197.70692 -190.50684 153.73962 -556.35353 -330.51362 0 916200 -330.51735 -330.51735 -2.7111982 5.4546485 6.7023509 -20.290594 -330.51735 0 916300 -330.51755 -330.51755 0.09857896 -1.909029 6.5475987 -4.3428328 -330.51755 0 916400 -330.51756 -330.51756 -0.29362349 -0.043036047 0.56501068 -1.4028451 -330.51756 0 916500 -330.51756 -330.51756 -1.5066083 -1.8263931 -0.77952931 -1.9139023 -330.51756 0 916600 -330.51756 -330.51756 -0.002273144 0.039209183 -0.035281859 -0.010746756 -330.51756 0 916700 -330.51756 -330.51756 -8.5900909e-06 -0.00013375923 0.00011730773 -9.3187813e-06 -330.51756 0 916770 -330.51756 -330.51756 -1.9729135e-06 -3.6560714e-06 -4.6150905e-06 2.3524214e-06 -330.51756 0 Loop time of 0.508157 on 1 procs for 613 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 = -330.513616947 -330.517563178 -330.517563178 Force two-norm initial, final = 0.782863 7.85969e-09 Force max component initial, final = 0.689059 5.71315e-09 Final line search alpha, max atom move = 1 5.71315e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41004 | 0.41004 | 0.41004 | 0.0 | 80.69 Neigh | 0.036618 | 0.036618 | 0.036618 | 0.0 | 7.21 Comm | 0.01577 | 0.01577 | 0.01577 | 0.0 | 3.10 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.11 Other | | 0.04505 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 916770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916770 -330.54534 -330.54534 -74.673552 -186.10811 189.20966 -227.1222 -330.54534 0 916800 -330.54611 -330.54611 -8.9059913 -17.378874 2.3537464 -11.692846 -330.54611 0 916900 -330.54616 -330.54616 10.152435 14.143704 7.1632572 9.1503456 -330.54616 0 917000 -330.54616 -330.54616 0.68531982 1.0304092 0.64879261 0.3767576 -330.54616 0 917100 -330.54616 -330.54616 0.47360063 0.71290148 -0.25586963 0.96377005 -330.54616 0 917200 -330.54616 -330.54616 -0.052876077 0.025541027 -0.084204641 -0.099964618 -330.54616 0 917300 -330.54616 -330.54616 -6.1457616e-07 1.275006e-05 1.4837972e-05 -2.943176e-05 -330.54616 0 917365 -330.54616 -330.54616 -3.9947618e-06 -2.1414474e-06 -5.7210576e-06 -4.1217803e-06 -330.54616 0 Loop time of 0.528224 on 1 procs for 595 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 = -330.54533756 -330.546163592 -330.546163592 Force two-norm initial, final = 0.442709 9.13671e-09 Force max component initial, final = 0.281244 7.08167e-09 Final line search alpha, max atom move = 1 7.08167e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44388 | 0.44388 | 0.44388 | 0.0 | 84.03 Neigh | 0.025692 | 0.025692 | 0.025692 | 0.0 | 4.86 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 2.77 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.11 Other | | 0.04334 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 70 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 : 917365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917365 -330.55129 -330.55129 -8.6793621 -206.59067 211.20094 -30.648355 -330.55129 0 917400 -330.55139 -330.55139 -1.153034 -0.38066531 -1.8132214 -1.2652152 -330.55139 0 917500 -330.55139 -330.55139 -1.0123875 -0.52993425 -1.7675673 -0.73966092 -330.55139 0 917600 -330.55139 -330.55139 -0.098381835 -0.099245883 -0.14058335 -0.055316269 -330.55139 0 917700 -330.55139 -330.55139 0.14997961 -0.0076137108 0.1898581 0.26769444 -330.55139 0 917723 -330.55139 -330.55139 -0.02624282 -0.029883713 -0.029779032 -0.019065715 -330.55139 0 Loop time of 0.336526 on 1 procs for 358 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 = -330.551288529 -330.55139467 -330.55139467 Force two-norm initial, final = 0.368313 6.71899e-05 Force max component initial, final = 0.26151 3.70122e-05 Final line search alpha, max atom move = 1 3.70122e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2751 | 0.2751 | 0.2751 | 0.0 | 81.75 Neigh | 0.0099831 | 0.0099831 | 0.0099831 | 0.0 | 2.97 Comm | 0.02341 | 0.02341 | 0.02341 | 0.0 | 6.96 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.09 Other | | 0.02764 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 917723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917723 -330.53724 -330.53724 31.785492 -228.06712 221.98893 101.43467 -330.53724 0 917800 -330.53746 -330.53746 -0.75187223 -0.1689534 0.98907975 -3.075743 -330.53746 0 917900 -330.53747 -330.53747 0.13861447 -0.097655391 0.34617053 0.16732827 -330.53747 0 918000 -330.53747 -330.53747 0.10705132 -0.030339411 0.23342953 0.11806384 -330.53747 0 918100 -330.53747 -330.53747 0.46420586 0.29327224 0.19434602 0.90499931 -330.53747 0 918200 -330.53747 -330.53747 -0.0020662696 -0.053675523 0.058540957 -0.011064243 -330.53747 0 918300 -330.53747 -330.53747 -0.0353997 -0.014986311 -0.054456481 -0.03675631 -330.53747 0 918400 -330.53747 -330.53747 -0.0055714921 -0.0011575008 -0.015044651 -0.00051232454 -330.53747 0 918500 -330.53747 -330.53747 -8.3827918e-05 -7.3976284e-05 -8.9611571e-05 -8.78959e-05 -330.53747 0 918600 -330.53747 -330.53747 8.2972443e-09 5.40214e-08 -5.4703108e-08 2.5573441e-08 -330.53747 0 918645 -330.53747 -330.53747 1.7702018e-08 4.1638507e-09 1.781927e-08 3.1122933e-08 -330.53747 0 Loop time of 0.812546 on 1 procs for 922 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 = -330.537238844 -330.537466758 -330.537466758 Force two-norm initial, final = 0.415854 4.73507e-11 Force max component initial, final = 0.282391 3.85342e-11 Final line search alpha, max atom move = 1 3.85342e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68652 | 0.68652 | 0.68652 | 0.0 | 84.49 Neigh | 0.0062358 | 0.0062358 | 0.0062358 | 0.0 | 0.77 Comm | 0.020246 | 0.020246 | 0.020246 | 0.0 | 2.49 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.10 Other | | 0.09854 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 918645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918645 -330.50904 -330.50904 76.255385 -230.48091 229.71052 229.53655 -330.50904 0 918700 -330.50971 -330.50971 -3.3883097 -1.8801631 -2.1297949 -6.1549711 -330.50971 0 918800 -330.50972 -330.50972 -0.16898721 -0.2940242 -0.63749204 0.42455462 -330.50972 0 918900 -330.50972 -330.50972 -0.066205286 -0.11119475 -0.032392005 -0.055029101 -330.50972 0 919000 -330.50972 -330.50972 -0.006494135 0.019226939 0.0083352589 -0.047044603 -330.50972 0 919100 -330.50972 -330.50972 -4.0337314e-05 0.0029964234 -0.0013448441 -0.0017725913 -330.50972 0 919200 -330.50972 -330.50972 0.00045646036 0.0015420053 -0.0021657179 0.0019930936 -330.50972 0 919300 -330.50972 -330.50972 -0.00032389849 -0.00021868867 -4.5305315e-05 -0.00070770147 -330.50972 0 919400 -330.50972 -330.50972 1.7151097e-06 6.0077307e-07 7.6148319e-07 3.783073e-06 -330.50972 0 919491 -330.50972 -330.50972 -2.5366305e-09 -5.1742894e-09 -1.3595906e-09 -1.0760115e-09 -330.50972 0 Loop time of 1.34384 on 1 procs for 846 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.509038458 -330.509719881 -330.509719881 Force two-norm initial, final = 0.501597 1.08616e-11 Force max component initial, final = 0.285388 6.40952e-12 Final line search alpha, max atom move = 1 6.40952e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 84.75 Neigh | 0.016712 | 0.016712 | 0.016712 | 0.0 | 1.24 Comm | 0.050174 | 0.050174 | 0.050174 | 0.0 | 3.73 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1371 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 919491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919491 -330.47287 -330.47287 105.89188 -216.36962 222.33799 311.70727 -330.47287 0 919500 -330.47371 -330.47371 -13.728375 27.766031 -96.526122 27.574966 -330.47371 0 919600 -330.47394 -330.47394 -0.63664311 -0.30086881 -1.1612677 -0.44779286 -330.47394 0 919700 -330.47394 -330.47394 0.058561368 0.0081662004 0.13926673 0.028251177 -330.47394 0 919800 -330.47394 -330.47394 -0.0026491705 -0.0015933787 -0.0036432105 -0.0027109223 -330.47394 0 919900 -330.47394 -330.47394 2.3463507e-07 -9.1860227e-07 7.2381977e-07 8.9868771e-07 -330.47394 0 919997 -330.47394 -330.47394 1.1208587e-08 1.7351006e-08 1.046915e-08 5.8056049e-09 -330.47394 0 Loop time of 0.633982 on 1 procs for 506 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.47286675 -330.473936639 -330.473936639 Force two-norm initial, final = 0.558283 3.35815e-11 Force max component initial, final = 0.385988 2.14942e-11 Final line search alpha, max atom move = 1 2.14942e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5176 | 0.5176 | 0.5176 | 0.0 | 81.64 Neigh | 0.041295 | 0.041295 | 0.041295 | 0.0 | 6.51 Comm | 0.02112 | 0.02112 | 0.02112 | 0.0 | 3.33 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.07 Other | | 0.0534 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 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 : 919997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919997 -330.4345 -330.4345 113.57007 -182.84063 196.01446 327.53637 -330.4345 0 920000 -330.43466 -330.43466 108.3656 72.010046 60.287528 192.79923 -330.43466 0 920100 -330.4356 -330.4356 7.8083762 5.9299209 12.060422 5.4347853 -330.4356 0 920200 -330.43561 -330.43561 -0.031187323 0.02607565 -0.48029922 0.3606616 -330.43561 0 920300 -330.43561 -330.43561 -0.0023153627 -0.010590434 -0.015120033 0.018764379 -330.43561 0 920400 -330.43561 -330.43561 0.00015634986 -0.0070284149 0.0039287597 0.0035687048 -330.43561 0 920500 -330.43561 -330.43561 0.003233736 0.0031243768 0.0022154165 0.0043614147 -330.43561 0 920600 -330.43561 -330.43561 -5.405849e-06 -7.6376461e-06 -1.224201e-05 3.6621092e-06 -330.43561 0 920700 -330.43561 -330.43561 2.3826267e-07 2.5027596e-07 3.6006096e-07 1.0445109e-07 -330.43561 0 920775 -330.43561 -330.43561 3.433297e-08 2.8001575e-09 5.0569738e-08 4.9629014e-08 -330.43561 0 Loop time of 0.847969 on 1 procs for 778 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 = -330.434497723 -330.435605595 -330.435605595 Force two-norm initial, final = 0.539723 8.79446e-11 Force max component initial, final = 0.405621 6.2622e-11 Final line search alpha, max atom move = 1 6.2622e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73297 | 0.73297 | 0.73297 | 0.0 | 86.44 Neigh | 0.017425 | 0.017425 | 0.017425 | 0.0 | 2.05 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 2.50 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.08 Other | | 0.07548 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 920775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920775 -330.39865 -330.39865 110.15541 -122.49983 158.52103 294.44503 -330.39865 0 920800 -330.39948 -330.39948 14.304799 24.215126 4.8151866 13.884084 -330.39948 0 920900 -330.39953 -330.39953 -0.20475048 -0.15042755 -0.18494942 -0.27887448 -330.39953 0 921000 -330.39953 -330.39953 -0.027427204 -0.030083412 -0.007302081 -0.04489612 -330.39953 0 921100 -330.39953 -330.39953 0.0041247233 0.0082251656 -0.0022387737 0.006387778 -330.39953 0 921200 -330.39953 -330.39953 2.5371842e-07 -1.0044734e-06 3.1125725e-06 -1.3469439e-06 -330.39953 0 921281 -330.39953 -330.39953 1.0476959e-08 1.0184486e-08 2.6432228e-08 -5.1858356e-09 -330.39953 0 Loop time of 0.374064 on 1 procs for 506 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 = -330.398652711 -330.399531429 -330.399531429 Force two-norm initial, final = 0.456252 3.57461e-11 Force max component initial, final = 0.364671 3.27363e-11 Final line search alpha, max atom move = 1 3.27363e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31111 | 0.31111 | 0.31111 | 0.0 | 83.17 Neigh | 0.017456 | 0.017456 | 0.017456 | 0.0 | 4.67 Comm | 0.011377 | 0.011377 | 0.011377 | 0.0 | 3.04 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.12 Other | | 0.0336 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 921281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921281 -330.36927 -330.36927 101.21042 -41.969296 115.68213 229.91842 -330.36927 0 921300 -330.36978 -330.36978 -2.7665295 -3.367076 -2.7756967 -2.1568158 -330.36978 0 921400 -330.36982 -330.36982 -7.0634507 -6.2230181 -10.051238 -4.9160964 -330.36982 0 921500 -330.36982 -330.36982 -0.0040106559 -0.012903076 -0.014724144 0.015595252 -330.36982 0 921600 -330.36982 -330.36982 0.0015131641 0.00075214732 -0.00075231023 0.0045396551 -330.36982 0 921700 -330.36982 -330.36982 -7.3340178e-07 7.8376603e-06 9.6508739e-06 -1.968874e-05 -330.36982 0 921797 -330.36982 -330.36982 -6.5509284e-08 -1.162387e-07 -1.1046808e-07 3.017893e-08 -330.36982 0 Loop time of 0.376537 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369268165 -330.369817326 -330.369817326 Force two-norm initial, final = 0.336258 2.04559e-10 Force max component initial, final = 0.284779 1.43996e-10 Final line search alpha, max atom move = 1 1.43996e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32041 | 0.32041 | 0.32041 | 0.0 | 85.09 Neigh | 0.010192 | 0.010192 | 0.010192 | 0.0 | 2.71 Comm | 0.01112 | 0.01112 | 0.01112 | 0.0 | 2.95 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.12 Other | | 0.03428 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 921797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921797 -330.34935 -330.34935 73.876361 15.281017 67.68893 138.65913 -330.34935 0 921800 -330.34938 -330.34938 116.09985 120.54023 89.588635 138.17067 -330.34938 0 921900 -330.34957 -330.34957 -2.7031126 -5.7586762 -2.0676781 -0.28298328 -330.34957 0 922000 -330.34958 -330.34958 -0.44896332 -1.5774906 0.013561984 0.21703869 -330.34958 0 922100 -330.34958 -330.34958 -0.20507833 -0.33745571 0.26233006 -0.54010933 -330.34958 0 922200 -330.34958 -330.34958 -0.27219758 -0.24383064 -0.29077585 -0.28198626 -330.34958 0 922211 -330.34958 -330.34958 0.014518955 0.03470833 0.02564526 -0.016796725 -330.34958 0 Loop time of 0.385627 on 1 procs for 414 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349349504 -330.349577661 -330.349577661 Force two-norm initial, final = 0.201535 7.10296e-05 Force max component initial, final = 0.171758 4.2996e-05 Final line search alpha, max atom move = 1 4.2996e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31861 | 0.31861 | 0.31861 | 0.0 | 82.62 Neigh | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.70 Comm | 0.010112 | 0.010112 | 0.010112 | 0.0 | 2.62 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.10 Other | | 0.04215 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 922211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922211 -330.34043 -330.34043 16.295628 10.915786 14.038396 23.932701 -330.34043 0 922300 -330.34046 -330.34046 0.17997431 0.22483062 0.35591048 -0.040818179 -330.34046 0 922400 -330.34046 -330.34046 0.29162231 0.36339593 0.2837644 0.22770659 -330.34046 0 922442 -330.34046 -330.34046 0.038506122 0.019126873 0.045826615 0.050564876 -330.34046 0 Loop time of 0.340738 on 1 procs for 231 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 = -330.340427785 -330.340456488 -330.340456488 Force two-norm initial, final = 0.0432434 9.45941e-05 Force max component initial, final = 0.0296475 6.26397e-05 Final line search alpha, max atom move = 1 6.26397e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31406 | 0.31406 | 0.31406 | 0.0 | 92.17 Neigh | 0.0054588 | 0.0054588 | 0.0054588 | 0.0 | 1.60 Comm | 0.0052114 | 0.0052114 | 0.0052114 | 0.0 | 1.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.07 Other | | 0.01575 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922442 -330.34282 -330.34282 -55.720825 -27.075789 -41.392592 -98.694093 -330.34282 0 922500 -330.34289 -330.34289 0.33345346 3.3116337 -0.91292748 -1.3983458 -330.34289 0 922600 -330.34289 -330.34289 0.091678404 -0.62321531 0.14137961 0.75687091 -330.34289 0 922700 -330.34289 -330.34289 0.003948808 0.087722616 0.060156192 -0.13603239 -330.34289 0 922766 -330.34289 -330.34289 -0.022398241 -0.039205169 0.0029086429 -0.030898196 -330.34289 0 Loop time of 0.49679 on 1 procs for 324 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 = -330.342823839 -330.342894227 -330.342894227 Force two-norm initial, final = 0.139749 6.2861e-05 Force max component initial, final = 0.122263 4.85656e-05 Final line search alpha, max atom move = 1 4.85656e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40207 | 0.40207 | 0.40207 | 0.0 | 80.93 Neigh | 0.036826 | 0.036826 | 0.036826 | 0.0 | 7.41 Comm | 0.0072365 | 0.0072365 | 0.0072365 | 0.0 | 1.46 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.06 Other | | 0.05032 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 922766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922766 -330.35624 -330.35624 -111.79724 -32.976496 -92.806549 -209.60868 -330.35624 0 922800 -330.35657 -330.35657 -8.9096092 -7.1441998 -12.306946 -7.2776818 -330.35657 0 922900 -330.35659 -330.35659 0.61868569 0.83233852 -0.086075984 1.1097945 -330.35659 0 923000 -330.35659 -330.35659 -0.95891855 -1.2516371 -2.0501322 0.42501362 -330.35659 0 923100 -330.35659 -330.35659 0.040252895 0.017839011 -0.003714241 0.10663391 -330.35659 0 923200 -330.35659 -330.35659 0.0019917509 -0.0013858573 0.0085405371 -0.0011794269 -330.35659 0 923300 -330.35659 -330.35659 0.00039658663 0.00056729557 0.001002169 -0.00037970466 -330.35659 0 923400 -330.35659 -330.35659 -1.6861604e-07 -5.1435269e-07 -1.0783153e-06 1.0868199e-06 -330.35659 0 923500 -330.35659 -330.35659 2.1701667e-08 6.4703346e-08 4.3967293e-08 -4.3565637e-08 -330.35659 0 923600 -330.35659 -330.35659 -5.4433506e-09 -9.6048765e-09 1.5371119e-09 -8.2622873e-09 -330.35659 0 923603 -330.35659 -330.35659 3.9460181e-08 1.2958025e-07 -3.7932065e-09 -7.406495e-09 -330.35659 0 Loop time of 1.02698 on 1 procs for 837 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 = -330.35624461 -330.35658989 -330.35658989 Force two-norm initial, final = 0.294476 1.64416e-10 Force max component initial, final = 0.259651 1.605e-10 Final line search alpha, max atom move = 1 1.605e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82279 | 0.82279 | 0.82279 | 0.0 | 80.12 Neigh | 0.030427 | 0.030427 | 0.030427 | 0.0 | 2.96 Comm | 0.051926 | 0.051926 | 0.051926 | 0.0 | 5.06 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.08 Other | | 0.1208 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 923603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923603 -330.37937 -330.37937 -138.93938 19.33295 -137.44006 -298.71103 -330.37937 0 923700 -330.38011 -330.38011 1.2483027 -0.81552463 2.5309774 2.0294552 -330.38011 0 923800 -330.38011 -330.38011 1.4669257 0.52370059 1.2867075 2.5903691 -330.38011 0 923900 -330.38011 -330.38011 -0.14111012 0.18911263 -0.58647653 -0.025966447 -330.38011 0 924000 -330.38011 -330.38011 -0.0010714897 0.00070467733 -0.00090701219 -0.0030121343 -330.38011 0 924100 -330.38011 -330.38011 -8.079207e-05 0.00076205269 -0.0013067979 0.00030236901 -330.38011 0 924165 -330.38011 -330.38011 0.00029864564 0.00041973603 0.00028870079 0.00018750009 -330.38011 0 Loop time of 0.502242 on 1 procs for 562 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379374986 -330.380111617 -330.380111617 Force two-norm initial, final = 0.419248 6.77162e-07 Force max component initial, final = 0.369989 5.1979e-07 Final line search alpha, max atom move = 1 5.1979e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4116 | 0.4116 | 0.4116 | 0.0 | 81.95 Neigh | 0.022924 | 0.022924 | 0.022924 | 0.0 | 4.56 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 3.86 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.04762 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 924165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924165 -330.4096 -330.4096 -151.09005 91.777419 -177.14472 -367.90285 -330.4096 0 924200 -330.41068 -330.41068 -14.639863 1.9070514 -15.379732 -30.446909 -330.41068 0 924300 -330.41075 -330.41075 0.077748187 -0.16188763 0.37979372 0.015338479 -330.41075 0 924400 -330.41075 -330.41075 -0.92529683 -0.84811441 -0.76929101 -1.1584851 -330.41075 0 924500 -330.41076 -330.41076 -0.57954468 -0.88078389 -0.90407878 0.04622862 -330.41076 0 924600 -330.41076 -330.41076 -0.042210185 -0.12313856 -0.0054720195 0.0019800243 -330.41076 0 924700 -330.41076 -330.41076 -0.00055477693 -0.0049424879 -0.00028070556 0.0035588627 -330.41076 0 924800 -330.41076 -330.41076 -9.2897246e-06 -8.9206693e-05 -2.1522006e-05 8.2859525e-05 -330.41076 0 924900 -330.41076 -330.41076 1.3418738e-07 2.2787669e-07 1.4554631e-07 2.9139139e-08 -330.41076 0 924971 -330.41076 -330.41076 -9.3109555e-09 -5.1380886e-09 -1.4042405e-08 -8.7523728e-09 -330.41076 0 Loop time of 1.26197 on 1 procs for 806 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 = -330.409597163 -330.410755291 -330.410755291 Force two-norm initial, final = 0.531603 3.04302e-11 Force max component initial, final = 0.455635 1.73899e-11 Final line search alpha, max atom move = 1 1.73899e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 80.63 Neigh | 0.031007 | 0.031007 | 0.031007 | 0.0 | 2.46 Comm | 0.045244 | 0.045244 | 0.045244 | 0.0 | 3.59 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.07 Other | | 0.1671 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 924971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924971 -330.44351 -330.44351 -160.35656 144.71979 -212.93139 -412.85808 -330.44351 0 925000 -330.44487 -330.44487 17.061791 -6.7285921 40.887334 17.02663 -330.44487 0 925100 -330.44502 -330.44502 -1.2457293 -2.9225421 -2.2479128 1.4332669 -330.44502 0 925200 -330.44502 -330.44502 0.10080782 -0.012718134 0.22656059 0.088580992 -330.44502 0 925300 -330.44502 -330.44502 0.51590407 0.34374758 1.0503145 0.15365014 -330.44502 0 925400 -330.44502 -330.44502 0.052104386 0.30611504 -0.36174171 0.21193982 -330.44502 0 925500 -330.44502 -330.44502 0.0044947251 -0.0022690993 -0.0018841384 0.017637413 -330.44502 0 925600 -330.44502 -330.44502 0.017810611 0.0023419073 0.042985705 0.0081042205 -330.44502 0 925700 -330.44502 -330.44502 -0.0001128734 0.0025992589 0.001672178 -0.0046100571 -330.44502 0 925744 -330.44502 -330.44502 -2.6910567e-06 2.0935078e-06 -5.4210872e-06 -4.7455908e-06 -330.44502 0 Loop time of 0.861826 on 1 procs for 773 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 = -330.443510818 -330.44502046 -330.44502046 Force two-norm initial, final = 0.616403 3.67965e-08 Force max component initial, final = 0.511241 6.93589e-09 Final line search alpha, max atom move = 1 6.93589e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63971 | 0.63971 | 0.63971 | 0.0 | 74.23 Neigh | 0.055149 | 0.055149 | 0.055149 | 0.0 | 6.40 Comm | 0.053471 | 0.053471 | 0.053471 | 0.0 | 6.20 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.10 Other | | 0.1125 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 925744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925744 -330.477 -330.477 -157.68018 178.07757 -240.96768 -410.15044 -330.477 0 925800 -330.4785 -330.4785 -11.022531 -19.764323 -5.6960883 -7.6071807 -330.4785 0 925900 -330.47856 -330.47856 0.30497531 0.23613558 0.048305793 0.63048456 -330.47856 0 926000 -330.47856 -330.47856 -0.046322006 0.058522094 0.066803032 -0.26429114 -330.47856 0 926100 -330.47856 -330.47856 0.023428899 0.091854793 -0.78516991 0.76360182 -330.47856 0 926200 -330.47856 -330.47856 0.19364259 0.19521688 0.22019889 0.16551199 -330.47856 0 926300 -330.47856 -330.47856 -0.29812904 -0.35257256 -0.34533684 -0.19647774 -330.47856 0 926400 -330.47856 -330.47856 0.01685937 0.010171404 0.01264223 0.027764476 -330.47856 0 926498 -330.47856 -330.47856 -1.9778262e-05 0.0033304102 0.0015839631 -0.0049737081 -330.47856 0 Loop time of 0.789852 on 1 procs for 754 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 = -330.476997082 -330.478561927 -330.478561927 Force two-norm initial, final = 0.64163 8.40072e-06 Force max component initial, final = 0.507814 6.15902e-06 Final line search alpha, max atom move = 1 6.15902e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65734 | 0.65734 | 0.65734 | 0.0 | 83.22 Neigh | 0.027243 | 0.027243 | 0.027243 | 0.0 | 3.45 Comm | 0.040753 | 0.040753 | 0.040753 | 0.0 | 5.16 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.0636 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926498 -330.50451 -330.50451 -125.96816 205.192 -254.74893 -328.34756 -330.50451 0 926500 -330.50466 -330.50466 -31.740607 -38.924095 -55.378156 -0.91956867 -330.50466 0 926600 -330.50559 -330.50559 -6.3791836 -5.9723364 -12.032133 -1.1330816 -330.50559 0 926700 -330.50561 -330.50561 0.07342401 -0.10916464 -0.19650917 0.52594584 -330.50561 0 926800 -330.50561 -330.50561 -0.40282021 -0.35971732 -0.44973988 -0.39900344 -330.50561 0 926900 -330.50561 -330.50561 -0.12361281 -0.090357451 -0.18234996 -0.098131026 -330.50561 0 927000 -330.50561 -330.50561 -0.00012953786 -0.00074752421 0.00033833115 2.0579478e-05 -330.50561 0 927100 -330.50561 -330.50561 5.3768694e-07 -5.6692524e-06 -1.2200387e-06 8.5023519e-06 -330.50561 0 927200 -330.50561 -330.50561 7.1521967e-08 4.6878195e-08 1.0070419e-07 6.698352e-08 -330.50561 0 927300 -330.50561 -330.50561 9.2824944e-10 -2.2548383e-09 2.7124008e-09 2.3271858e-09 -330.50561 0 927317 -330.50561 -330.50561 -3.236305e-09 -1.7364458e-09 -4.1495006e-09 -3.8229686e-09 -330.50561 0 Loop time of 0.814952 on 1 procs for 819 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 = -330.504506663 -330.505611031 -330.505611031 Force two-norm initial, final = 0.582716 9.46965e-12 Force max component initial, final = 0.406471 5.13732e-12 Final line search alpha, max atom move = 1 5.13732e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6909 | 0.6909 | 0.6909 | 0.0 | 84.78 Neigh | 0.03686 | 0.03686 | 0.03686 | 0.0 | 4.52 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 2.65 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.10 Other | | 0.06461 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927317 -330.51888 -330.51888 -59.335532 229.52634 -250.49313 -157.0398 -330.51888 0 927400 -330.51924 -330.51924 2.0087508 4.9461539 -3.4648634 4.5449621 -330.51924 0 927500 -330.51926 -330.51926 -4.5679227 -5.1322183 -2.8354713 -5.7360786 -330.51926 0 927600 -330.51926 -330.51926 -0.009589966 0.84190014 -0.80147396 -0.069196078 -330.51926 0 927700 -330.51926 -330.51926 0.017390434 0.011440975 0.020719779 0.020010546 -330.51926 0 927702 -330.51926 -330.51926 0.0010836491 0.0026761297 0.017812595 -0.017237778 -330.51926 0 Loop time of 0.341471 on 1 procs for 385 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518876185 -330.519256895 -330.519256895 Force two-norm initial, final = 0.466243 3.19185e-05 Force max component initial, final = 0.310054 2.20532e-05 Final line search alpha, max atom move = 1 2.20532e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27416 | 0.27416 | 0.27416 | 0.0 | 80.29 Neigh | 0.024129 | 0.024129 | 0.024129 | 0.0 | 7.07 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 3.19 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.11 Other | | 0.03181 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 927702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927702 -330.51302 -330.51302 26.630925 243.54097 -234.29072 70.642534 -330.51302 0 927800 -330.51321 -330.51321 1.1095122 1.0065367 -0.59878349 2.9207834 -330.51321 0 927900 -330.51321 -330.51321 1.7896555 3.2458542 -0.68785622 2.8109686 -330.51321 0 928000 -330.51321 -330.51321 0.62856079 0.078049376 1.9974697 -0.18983675 -330.51321 0 928100 -330.51321 -330.51321 -0.00087298274 0.00097086454 -0.010502856 0.0069130436 -330.51321 0 928200 -330.51321 -330.51321 5.1580871e-05 0.00018814925 -0.001133905 0.0011004983 -330.51321 0 928300 -330.51321 -330.51321 0.00020696915 0.00026697906 0.00021140768 0.00014252071 -330.51321 0 928400 -330.51321 -330.51321 6.0571286e-07 2.8329196e-06 4.0375159e-06 -5.0532969e-06 -330.51321 0 928495 -330.51321 -330.51321 9.7794793e-09 -9.861484e-09 1.2853656e-08 2.6346266e-08 -330.51321 0 Loop time of 1.38258 on 1 procs for 793 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513018159 -330.513213559 -330.513213559 Force two-norm initial, final = 0.428469 3.95144e-11 Force max component initial, final = 0.301431 3.26078e-11 Final line search alpha, max atom move = 1 3.26078e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 86.25 Neigh | 0.014466 | 0.014466 | 0.014466 | 0.0 | 1.05 Comm | 0.03637 | 0.03637 | 0.03637 | 0.0 | 2.63 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1383 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 928495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928495 -330.48056 -330.48056 193.87245 302.24569 -208.21444 487.58612 -330.48056 0 928500 -330.48187 -330.48187 -137.5591 -418.03248 -392.84666 398.20186 -330.48187 0 928600 -330.48273 -330.48273 1.4940105 0.38764933 1.5884894 2.5058926 -330.48273 0 928700 -330.48274 -330.48274 1.3726633 1.5580183 2.7270133 -0.16704186 -330.48274 0 928800 -330.48274 -330.48274 -0.19583663 -0.0089694663 -0.36278847 -0.21575196 -330.48274 0 928900 -330.48274 -330.48274 -0.12882549 -0.45301126 0.22479053 -0.15825574 -330.48274 0 929000 -330.48274 -330.48274 -0.0065032863 0.02735571 -0.032473399 -0.01439217 -330.48274 0 929100 -330.48274 -330.48274 0.0002724869 -0.00093850903 0.0021058735 -0.00034990375 -330.48274 0 929200 -330.48274 -330.48274 1.0411421e-07 -1.7455138e-05 1.6440111e-05 1.3273702e-06 -330.48274 0 929300 -330.48274 -330.48274 9.6179412e-09 4.3613248e-08 -1.5899986e-08 1.1405615e-09 -330.48274 0 929302 -330.48274 -330.48274 -7.688566e-08 -1.1031103e-07 -9.818292e-08 -2.2163034e-08 -330.48274 0 Loop time of 1.48413 on 1 procs for 807 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 = -330.480563308 -330.482740978 -330.482740978 Force two-norm initial, final = 0.774756 1.86753e-10 Force max component initial, final = 0.6035 1.36528e-10 Final line search alpha, max atom move = 1 1.36528e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2179 | 1.2179 | 1.2179 | 0.0 | 82.06 Neigh | 0.066041 | 0.066041 | 0.066041 | 0.0 | 4.45 Comm | 0.054764 | 0.054764 | 0.054764 | 0.0 | 3.69 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.07 Other | | 0.1443 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 929302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929302 -330.41806 -330.41806 402.55713 356.18929 -168.26192 1019.744 -330.41806 0 929400 -330.42561 -330.42561 -1.6125983 -34.81584 48.380862 -18.402817 -330.42561 0 929500 -330.4257 -330.4257 -0.945418 -5.1726287 -0.90040797 3.2367827 -330.4257 0 929600 -330.4257 -330.4257 -0.0075411017 -0.042301596 0.0056912949 0.013986996 -330.4257 0 929654 -330.4257 -330.4257 -0.00031344803 -0.0017510394 0.0040946431 -0.0032839477 -330.4257 0 Loop time of 0.590196 on 1 procs for 352 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 = -330.418064467 -330.425700516 -330.425700516 Force two-norm initial, final = 1.39838 9.33619e-06 Force max component initial, final = 1.26236 5.07203e-06 Final line search alpha, max atom move = 1 5.07203e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42721 | 0.42721 | 0.42721 | 0.0 | 72.38 Neigh | 0.060425 | 0.060425 | 0.060425 | 0.0 | 10.24 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 4.89 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.07324 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 929654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929654 -330.33472 -330.33472 500.53266 302.4357 -121.65492 1320.8172 -330.33472 0 929700 -330.34645 -330.34645 -12.217299 -14.818984 2.03488 -23.867793 -330.34645 0 929800 -330.34667 -330.34667 -0.67885799 1.1599466 -0.95519876 -2.2413219 -330.34667 0 929900 -330.34668 -330.34668 0.59419137 0.37687019 0.81572084 0.58998307 -330.34668 0 930000 -330.34668 -330.34668 0.17240038 0.22197978 0.13410917 0.16111221 -330.34668 0 930100 -330.34668 -330.34668 -0.041371145 0.052846062 -0.060689653 -0.11626984 -330.34668 0 930200 -330.34668 -330.34668 0.0016656477 0.0062678761 -0.0014058735 0.00013494056 -330.34668 0 930300 -330.34668 -330.34668 -0.00089064075 -0.00051089079 -0.0007203119 -0.0014407196 -330.34668 0 930303 -330.34668 -330.34668 -0.00019658955 0.00011092541 -0.00036239546 -0.00033829859 -330.34668 0 Loop time of 0.622858 on 1 procs for 649 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334720555 -330.346677153 -330.346677153 Force two-norm initial, final = 1.74574 6.59894e-07 Force max component initial, final = 1.63553 4.49008e-07 Final line search alpha, max atom move = 1 4.49008e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49955 | 0.49955 | 0.49955 | 0.0 | 80.20 Neigh | 0.041343 | 0.041343 | 0.041343 | 0.0 | 6.64 Comm | 0.020331 | 0.020331 | 0.020331 | 0.0 | 3.26 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.06076 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930303 -330.23936 -330.23936 532.38739 214.81044 -76.461161 1458.8129 -330.23936 0 930400 -330.25331 -330.25331 9.2274629 -23.623138 20.701315 30.604211 -330.25331 0 930500 -330.25342 -330.25342 0.0019346222 2.9224665 1.5255922 -4.4422549 -330.25342 0 930600 -330.25342 -330.25342 0.034377229 0.38936932 -0.055276993 -0.23096064 -330.25342 0 930700 -330.25342 -330.25342 -0.23760447 -0.28293746 -0.16489569 -0.26498025 -330.25342 0 930800 -330.25342 -330.25342 -0.0028689594 -0.002415489 -0.0030339375 -0.0031574518 -330.25342 0 930900 -330.25342 -330.25342 -8.5018422e-05 5.1523326e-05 -0.00031457924 8.0006509e-06 -330.25342 0 930991 -330.25342 -330.25342 5.1942849e-06 3.2821872e-05 -3.6902469e-05 1.9663452e-05 -330.25342 0 Loop time of 1.10334 on 1 procs for 688 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 = -330.239359405 -330.253417222 -330.253417222 Force two-norm initial, final = 1.89797 6.6451e-08 Force max component initial, final = 1.80703 4.57343e-08 Final line search alpha, max atom move = 1 4.57343e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87916 | 0.87916 | 0.87916 | 0.0 | 79.68 Neigh | 0.092713 | 0.092713 | 0.092713 | 0.0 | 8.40 Comm | 0.045881 | 0.045881 | 0.045881 | 0.0 | 4.16 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.07 Other | | 0.0847 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 930991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930991 -330.1392 -330.1392 539.36626 142.50871 -33.31258 1508.9027 -330.1392 0 931000 -330.15123 -330.15123 -416.51684 213.3842 -637.8812 -825.05353 -330.15123 0 931100 -330.15365 -330.15365 41.345648 105.58055 -48.610893 67.067292 -330.15365 0 931200 -330.15375 -330.15375 -0.11393852 -0.14281293 -0.0078062323 -0.19119639 -330.15375 0 931300 -330.15375 -330.15375 -0.073927487 -1.7233084 0.63544337 0.86608252 -330.15375 0 931400 -330.15375 -330.15375 0.013707756 0.013501714 0.017305106 0.010316448 -330.15375 0 931420 -330.15375 -330.15375 0.0020443347 0.0019921901 0.0016359502 0.0025048638 -330.15375 0 Loop time of 0.649784 on 1 procs for 429 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 = -330.139195086 -330.153749723 -330.153749723 Force two-norm initial, final = 1.94965 4.75817e-06 Force max component initial, final = 1.86977 3.103e-06 Final line search alpha, max atom move = 1 3.103e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51139 | 0.51139 | 0.51139 | 0.0 | 78.70 Neigh | 0.067427 | 0.067427 | 0.067427 | 0.0 | 10.38 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 2.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.05555 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 931420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931420 -330.04082 -330.04082 534.58371 98.23616 4.745017 1500.77 -330.04082 0 931500 -330.05467 -330.05467 -24.056613 -15.081865 -23.454044 -33.633931 -330.05467 0 931600 -330.05473 -330.05473 -2.605954 -3.9302718 -0.89907571 -2.9885143 -330.05473 0 931700 -330.05473 -330.05473 -0.15174745 0.50354332 -0.41393566 -0.54485001 -330.05473 0 931800 -330.05473 -330.05473 -0.24373234 -0.20852233 -0.21001556 -0.31265914 -330.05473 0 931900 -330.05473 -330.05473 3.3866484e-07 -3.122477e-05 3.4967912e-05 -2.7271478e-06 -330.05473 0 932000 -330.05473 -330.05473 1.7321521e-05 -3.3403364e-05 5.9454372e-05 2.5913556e-05 -330.05473 0 932100 -330.05473 -330.05473 2.0955113e-08 4.22674e-08 7.3184932e-08 -5.2586994e-08 -330.05473 0 932133 -330.05473 -330.05473 2.6337656e-08 2.5814847e-08 -4.4230365e-08 9.7428487e-08 -330.05473 0 Loop time of 0.864388 on 1 procs for 713 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 = -330.040823461 -330.0547294 -330.0547294 Force two-norm initial, final = 1.93354 1.42207e-10 Force max component initial, final = 1.86041 1.20748e-10 Final line search alpha, max atom move = 1 1.20748e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70108 | 0.70108 | 0.70108 | 0.0 | 81.11 Neigh | 0.044389 | 0.044389 | 0.044389 | 0.0 | 5.14 Comm | 0.038292 | 0.038292 | 0.038292 | 0.0 | 4.43 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.07967 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 932133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932133 -329.94932 -329.94932 510.21276 64.56129 28.797321 1437.2797 -329.94932 0 932200 -329.9615 -329.9615 -36.672826 -74.859863 4.1791858 -39.337801 -329.9615 0 932300 -329.96165 -329.96165 2.482117 2.8748191 3.0816561 1.489876 -329.96165 0 932400 -329.96165 -329.96165 1.1614853 0.41333636 1.0551765 2.0159431 -329.96165 0 932500 -329.96165 -329.96165 0.0003327206 -0.0029914886 -0.0027241778 0.0067138282 -329.96165 0 932600 -329.96165 -329.96165 4.5796859e-05 -4.0365316e-05 2.9902788e-05 0.0001478531 -329.96165 0 932693 -329.96165 -329.96165 -8.9563512e-07 -1.3967225e-06 1.3924217e-05 -1.52144e-05 -329.96165 0 Loop time of 1.06746 on 1 procs for 560 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 = -329.949315384 -329.961652411 -329.961652411 Force two-norm initial, final = 1.84893 2.96593e-08 Force max component initial, final = 1.78243 1.88645e-08 Final line search alpha, max atom move = 1 1.88645e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87135 | 0.87135 | 0.87135 | 0.0 | 81.63 Neigh | 0.092929 | 0.092929 | 0.092929 | 0.0 | 8.71 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 1.67 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.06 Other | | 0.08461 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932693 -329.86713 -329.86713 460.33662 22.936952 35.147383 1322.9255 -329.86713 0 932700 -329.87424 -329.87424 -54.593915 -22.491165 34.310759 -175.60134 -329.87424 0 932800 -329.87729 -329.87729 -3.4188837 -5.0330988 0.30756559 -5.5311179 -329.87729 0 932900 -329.8773 -329.8773 -0.51481399 -0.54832632 -0.12537997 -0.87073568 -329.8773 0 933000 -329.8773 -329.8773 -0.36960543 -0.69898636 0.21195474 -0.62178466 -329.8773 0 933100 -329.8773 -329.8773 0.22894702 0.16095414 0.96543894 -0.43955201 -329.8773 0 933200 -329.8773 -329.8773 0.03646646 0.092382238 0.050050488 -0.033033347 -329.8773 0 933300 -329.8773 -329.8773 0.063885866 0.13073777 -0.021983795 0.082903624 -329.8773 0 933400 -329.8773 -329.8773 -0.00023359179 0.010582481 -0.018093941 0.0068106842 -329.8773 0 933500 -329.8773 -329.8773 -6.242242e-05 -0.00040479876 0.00070496097 -0.00048742947 -329.8773 0 933545 -329.8773 -329.8773 3.0645492e-05 3.896833e-05 -0.00013061246 0.00018358061 -329.8773 0 Loop time of 1.26067 on 1 procs for 852 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 = -329.867128968 -329.877300085 -329.877300085 Force two-norm initial, final = 1.69983 1.10017e-06 Force max component initial, final = 1.64127 2.35481e-07 Final line search alpha, max atom move = 1 2.35481e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 81.35 Neigh | 0.11874 | 0.11874 | 0.11874 | 0.0 | 9.42 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 2.00 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.08 Other | | 0.08998 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 933545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933545 -329.88403 -329.88403 -35.558177 -13.516855 14.908048 -108.06573 -329.88403 0 933600 -329.8841 -329.8841 -1.2580731 -1.9105322 -1.1708172 -0.69287 -329.8841 0 933700 -329.8841 -329.8841 -0.14474407 -0.12735774 0.57418468 -0.88105915 -329.8841 0 933800 -329.8841 -329.8841 -0.085604633 -0.067308839 -0.21553903 0.026033967 -329.8841 0 933900 -329.8841 -329.8841 0.091229191 0.094702379 0.110759 0.068226199 -329.8841 0 934000 -329.8841 -329.8841 0.0035522569 0.0026325672 0.0042670144 0.0037571892 -329.8841 0 934100 -329.8841 -329.8841 3.0994197e-05 3.6757351e-05 1.4821978e-05 4.1403263e-05 -329.8841 0 934200 -329.8841 -329.8841 -2.1912945e-08 -2.981462e-08 -2.070845e-08 -1.5215765e-08 -329.8841 0 934207 -329.8841 -329.8841 3.142753e-08 8.7774613e-09 7.9332486e-08 6.1726433e-09 -329.8841 0 Loop time of 0.624151 on 1 procs for 662 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 = -329.884029424 -329.884098371 -329.884098371 Force two-norm initial, final = 0.140438 9.96139e-11 Force max component initial, final = 0.134119 9.84536e-11 Final line search alpha, max atom move = 1 9.84536e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.526 | 0.526 | 0.526 | 0.0 | 84.27 Neigh | 0.020866 | 0.020866 | 0.020866 | 0.0 | 3.34 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 2.76 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.12 Other | | 0.05917 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 934207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934207 -329.80145 -329.80145 397.75144 -19.435205 38.035039 1174.6545 -329.80145 0 934300 -329.80929 -329.80929 0.44928645 0.74614114 -2.0548226 2.6565408 -329.80929 0 934400 -329.80934 -329.80934 0.55353288 1.1497325 -0.71128534 1.2221515 -329.80934 0 934500 -329.80934 -329.80934 3.7304319 2.4223483 1.8975815 6.871366 -329.80934 0 934600 -329.80934 -329.80934 0.1266736 0.12841727 0.20269863 0.04890489 -329.80934 0 934700 -329.80934 -329.80934 -0.030213455 -0.052064009 -0.021766542 -0.016809815 -329.80934 0 934800 -329.80934 -329.80934 -0.078597044 -0.13418247 -0.067093385 -0.034515276 -329.80934 0 934900 -329.80934 -329.80934 -0.059643215 -0.077849374 -0.044400817 -0.056679454 -329.80934 0 935000 -329.80934 -329.80934 0.00013979933 9.0672098e-05 7.0404343e-05 0.00025832156 -329.80934 0 935100 -329.80934 -329.80934 -2.2357574e-06 -2.4338035e-06 -1.3892765e-06 -2.8841923e-06 -329.80934 0 935200 -329.80934 -329.80934 -4.0161901e-08 -4.6117314e-08 -8.1847902e-08 7.4795144e-09 -329.80934 0 935261 -329.80934 -329.80934 4.945689e-09 5.9968605e-09 7.9332619e-09 9.0694444e-10 -329.80934 0 Loop time of 1.20662 on 1 procs for 1054 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 = -329.801446273 -329.809340009 -329.809340009 Force two-norm initial, final = 1.50898 1.89067e-11 Force max component initial, final = 1.45781 9.84841e-12 Final line search alpha, max atom move = 1 9.84841e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97478 | 0.97478 | 0.97478 | 0.0 | 80.79 Neigh | 0.046926 | 0.046926 | 0.046926 | 0.0 | 3.89 Comm | 0.058511 | 0.058511 | 0.058511 | 0.0 | 4.85 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.10 Other | | 0.125 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935261 -329.7385 -329.7385 333.3847 -48.095226 34.597862 1013.6515 -329.7385 0 935300 -329.74412 -329.74412 18.104576 3.9346178 88.563583 -38.184473 -329.74412 0 935400 -329.7443 -329.7443 -1.298802 -1.7142066 -0.7312297 -1.4509697 -329.7443 0 935500 -329.7443 -329.7443 -0.71724563 0.116581 -1.6031549 -0.66516299 -329.7443 0 935600 -329.7443 -329.7443 -0.15401892 -0.23711406 0.062472337 -0.28741505 -329.7443 0 935700 -329.7443 -329.7443 0.00095063311 -0.0022146137 -0.0027152186 0.0077817316 -329.7443 0 935800 -329.7443 -329.7443 0.00051926678 -0.003625216 -0.0043292906 0.0095123069 -329.7443 0 935880 -329.7443 -329.7443 1.4860606e-05 0.00030758638 -0.0003717361 0.00010873153 -329.7443 0 Loop time of 0.749795 on 1 procs for 619 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 = -329.738496154 -329.744304548 -329.744304548 Force two-norm initial, final = 1.3031 6.71909e-07 Force max component initial, final = 1.2584 4.61601e-07 Final line search alpha, max atom move = 1 4.61601e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60904 | 0.60904 | 0.60904 | 0.0 | 81.23 Neigh | 0.032056 | 0.032056 | 0.032056 | 0.0 | 4.28 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.48 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.10 Other | | 0.08921 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935880 -329.68501 -329.68501 272.15117 -60.015709 31.31008 845.15913 -329.68501 0 935900 -329.68873 -329.68873 -27.708602 -2.8354473 -88.843911 8.5535531 -329.68873 0 936000 -329.68902 -329.68902 -8.2907806 -24.976637 3.1795901 -3.0752953 -329.68902 0 936100 -329.68903 -329.68903 -0.33988914 -0.27018549 0.47404203 -1.2235239 -329.68903 0 936200 -329.68903 -329.68903 -0.057814267 -0.16391997 0.016695608 -0.026218434 -329.68903 0 936300 -329.68903 -329.68903 -0.010302078 -0.012003245 -0.017780364 -0.0011226249 -329.68903 0 936400 -329.68903 -329.68903 -0.031384405 -0.031843831 -0.021460256 -0.040849129 -329.68903 0 936500 -329.68903 -329.68903 -0.00080084191 -0.0026227894 -0.0022799831 0.0025002467 -329.68903 0 936600 -329.68903 -329.68903 1.1335797e-06 6.6587454e-07 9.8155402e-07 1.7533106e-06 -329.68903 0 936614 -329.68903 -329.68903 -2.5012323e-05 -8.5127001e-05 -8.8888282e-05 9.8978314e-05 -329.68903 0 Loop time of 0.893405 on 1 procs for 734 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 = -329.685010438 -329.689030459 -329.689030459 Force two-norm initial, final = 1.08787 2.09988e-07 Force max component initial, final = 1.04952 1.229e-07 Final line search alpha, max atom move = 1 1.229e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76157 | 0.76157 | 0.76157 | 0.0 | 85.24 Neigh | 0.030344 | 0.030344 | 0.030344 | 0.0 | 3.40 Comm | 0.033593 | 0.033593 | 0.033593 | 0.0 | 3.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.06696 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 936614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936614 -329.64111 -329.64111 215.59046 -54.632976 26.893158 674.5112 -329.64111 0 936700 -329.64366 -329.64366 -4.3464023 -7.8297571 -4.3680996 -0.84135024 -329.64366 0 936800 -329.64368 -329.64368 -2.3949446 0.83472866 -7.5325836 -0.48697894 -329.64368 0 936900 -329.64368 -329.64368 -0.14659197 -0.18425085 -0.094668443 -0.1608566 -329.64368 0 936999 -329.64368 -329.64368 -6.3923635e-05 -0.00012570077 -0.00076615796 0.00070008782 -329.64368 0 Loop time of 0.546942 on 1 procs for 385 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 = -329.641114336 -329.643682343 -329.643682343 Force two-norm initial, final = 0.868912 3.3155e-06 Force max component initial, final = 0.837799 9.51775e-07 Final line search alpha, max atom move = 1 9.51775e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41617 | 0.41617 | 0.41617 | 0.0 | 76.09 Neigh | 0.052986 | 0.052986 | 0.052986 | 0.0 | 9.69 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 4.58 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.09 Other | | 0.05219 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936999 -329.60721 -329.60721 164.74882 -31.727167 20.435259 505.53838 -329.60721 0 937000 -329.60732 -329.60732 -174.26709 -246.18632 -217.77169 -58.843265 -329.60732 0 937100 -329.60867 -329.60867 -0.20201544 -0.28279881 -0.45807714 0.13482964 -329.60867 0 937200 -329.60867 -329.60867 0.096555404 0.10324345 0.095493284 0.090929474 -329.60867 0 937300 -329.60867 -329.60867 0.28442586 -0.19583645 0.34235118 0.70676286 -329.60867 0 937400 -329.60867 -329.60867 -0.16722081 -0.26415151 -0.0080194565 -0.22949146 -329.60867 0 937500 -329.60867 -329.60867 -0.036326679 -0.030199805 -0.052509824 -0.026270409 -329.60867 0 937600 -329.60867 -329.60867 -0.180729 -0.12181973 -0.1413689 -0.27899838 -329.60867 0 937700 -329.60867 -329.60867 -0.0081975754 -0.01138103 -0.022736467 0.0095247705 -329.60867 0 937721 -329.60867 -329.60867 0.0028232624 0.0065817978 0.0038106644 -0.0019226748 -329.60867 0 Loop time of 0.901408 on 1 procs for 722 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 = -329.607212071 -329.608670683 -329.608670683 Force two-norm initial, final = 0.650555 1.71638e-05 Force max component initial, final = 0.628038 8.17835e-06 Final line search alpha, max atom move = 1 8.17835e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70779 | 0.70779 | 0.70779 | 0.0 | 78.52 Neigh | 0.034153 | 0.034153 | 0.034153 | 0.0 | 3.79 Comm | 0.037644 | 0.037644 | 0.037644 | 0.0 | 4.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.10 Other | | 0.1208 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937721 -329.58405 -329.58405 116.98276 -0.45421744 12.817559 338.58493 -329.58405 0 937800 -329.58472 -329.58472 -14.268827 -10.022473 -15.694886 -17.089122 -329.58472 0 937900 -329.58472 -329.58472 -0.096525909 0.05219277 -0.03670582 -0.30506468 -329.58472 0 938000 -329.58472 -329.58472 0.024666875 -0.020439297 0.00089645516 0.093543467 -329.58472 0 938046 -329.58472 -329.58472 0.0021704295 -0.009145 0.0096086352 0.0060476534 -329.58472 0 Loop time of 0.324613 on 1 procs for 325 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.584053326 -329.584723454 -329.584723454 Force two-norm initial, final = 0.435068 2.1587e-05 Force max component initial, final = 0.420691 1.19399e-05 Final line search alpha, max atom move = 1 1.19399e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2559 | 0.2559 | 0.2559 | 0.0 | 78.83 Neigh | 0.02603 | 0.02603 | 0.02603 | 0.0 | 8.02 Comm | 0.010695 | 0.010695 | 0.010695 | 0.0 | 3.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.11 Other | | 0.03156 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938046 -329.5725 -329.5725 62.832018 14.346506 5.4902914 168.65926 -329.5725 0 938100 -329.57268 -329.57268 -5.7025135 -14.925735 -6.9944016 4.8125961 -329.57268 0 938200 -329.57268 -329.57268 0.2845112 0.39136627 -0.14761191 0.60977924 -329.57268 0 938300 -329.57268 -329.57268 0.46360998 0.94905971 0.46963433 -0.027864095 -329.57268 0 938400 -329.57268 -329.57268 -0.52280111 -0.58490811 -0.60405127 -0.37944395 -329.57268 0 938500 -329.57268 -329.57268 0.032365273 0.031882972 0.040677291 0.024535555 -329.57268 0 938600 -329.57268 -329.57268 0.0015888249 0.0029691174 0.0025904775 -0.00079312005 -329.57268 0 938700 -329.57268 -329.57268 9.5967951e-07 4.4987368e-06 -1.0638062e-05 9.0183637e-06 -329.57268 0 938800 -329.57268 -329.57268 -1.7534949e-07 -2.1593944e-07 -2.0216515e-07 -1.0794386e-07 -329.57268 0 938900 -329.57268 -329.57268 -1.0791718e-08 7.5751419e-09 -2.0563055e-08 -1.9387242e-08 -329.57268 0 938993 -329.57268 -329.57268 1.409321e-09 1.7701107e-09 4.6436274e-10 1.9934894e-09 -329.57268 0 Loop time of 1.43124 on 1 procs for 947 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 = -329.572500071 -329.572679934 -329.572679934 Force two-norm initial, final = 0.217889 3.81223e-12 Force max component initial, final = 0.209581 2.47718e-12 Final line search alpha, max atom move = 1 2.47718e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2643 | 1.2643 | 1.2643 | 0.0 | 88.34 Neigh | 0.0098863 | 0.0098863 | 0.0098863 | 0.0 | 0.69 Comm | 0.034079 | 0.034079 | 0.034079 | 0.0 | 2.38 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.08 Other | | 0.1216 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 938993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938993 -329.57303 -329.57303 -2.2718524 0.30350717 -1.3339603 -5.7851041 -329.57303 0 939000 -329.57304 -329.57304 -0.90213768 -1.2519917 -2.2833366 0.82891531 -329.57304 0 939100 -329.57304 -329.57304 -0.083189127 0.1011111 -0.27017021 -0.08050827 -329.57304 0 939200 -329.57304 -329.57304 0.047381895 0.057843849 0.046245304 0.038056533 -329.57304 0 939300 -329.57304 -329.57304 -0.0011903052 0.00071386657 -0.01655213 0.012267348 -329.57304 0 939324 -329.57304 -329.57304 -0.0040291849 0.00031866588 -0.0042029197 -0.008203301 -329.57304 0 Loop time of 0.567562 on 1 procs for 331 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 = -329.573028601 -329.573042679 -329.573042679 Force two-norm initial, final = 0.0173633 1.15124e-05 Force max component initial, final = 0.00718918 1.01943e-05 Final line search alpha, max atom move = 1 1.01943e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50099 | 0.50099 | 0.50099 | 0.0 | 88.27 Neigh | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.33 Comm | 0.0087404 | 0.0087404 | 0.0087404 | 0.0 | 1.54 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.07 Other | | 0.05547 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 939324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939324 -329.58561 -329.58561 -65.420352 -13.463352 -8.2669317 -174.53077 -329.58561 0 939400 -329.58581 -329.58581 -2.0263076 -2.8050615 -1.5323164 -1.741545 -329.58581 0 939500 -329.58581 -329.58581 0.026787294 -0.11347133 -0.10505106 0.29888428 -329.58581 0 939600 -329.58581 -329.58581 0.025694732 0.093720781 -0.00068003089 -0.015956554 -329.58581 0 939700 -329.58581 -329.58581 0.14353959 0.20382285 0.085185435 0.14161049 -329.58581 0 939800 -329.58581 -329.58581 7.0881334e-05 0.0015186793 -0.0010200239 -0.00028601144 -329.58581 0 939900 -329.58581 -329.58581 1.2595268e-06 -5.7339005e-06 1.0750428e-05 -1.2379475e-06 -329.58581 0 940000 -329.58581 -329.58581 2.179071e-06 1.1728294e-06 4.0540452e-06 1.3103385e-06 -329.58581 0 940100 -329.58581 -329.58581 -5.3820975e-09 -3.0866165e-08 3.3854308e-08 -1.9134436e-08 -329.58581 0 940111 -329.58581 -329.58581 1.6651244e-07 2.3960534e-07 4.3996103e-08 2.1593587e-07 -329.58581 0 Loop time of 1.1166 on 1 procs for 787 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 = -329.585611968 -329.585809035 -329.585809035 Force two-norm initial, final = 0.225347 4.06512e-10 Force max component initial, final = 0.21689 2.97741e-10 Final line search alpha, max atom move = 1 2.97741e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93558 | 0.93558 | 0.93558 | 0.0 | 83.79 Neigh | 0.042438 | 0.042438 | 0.042438 | 0.0 | 3.80 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 1.92 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.08 Other | | 0.116 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940111 -329.60979 -329.60979 -114.63481 0.90337369 -15.748155 -329.05963 -329.60979 0 940200 -329.61047 -329.61047 -2.171498 -8.4117668 -0.64770273 2.5449755 -329.61047 0 940300 -329.61048 -329.61048 -0.15407469 -0.044952373 -0.70741481 0.29014312 -329.61048 0 940400 -329.61048 -329.61048 -0.052649454 -0.080197471 -0.04115308 -0.03659781 -329.61048 0 940500 -329.61048 -329.61048 -4.7157001e-05 0.00011110816 -0.00023268837 -1.989079e-05 -329.61048 0 940546 -329.61048 -329.61048 1.1594045e-07 -8.104877e-08 4.1858333e-07 1.0286795e-08 -329.61048 0 Loop time of 0.749403 on 1 procs for 435 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.609794371 -329.610475228 -329.610475228 Force two-norm initial, final = 0.423092 6.57534e-09 Force max component initial, final = 0.408898 1.38906e-09 Final line search alpha, max atom move = 0.5 6.94532e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64456 | 0.64456 | 0.64456 | 0.0 | 86.01 Neigh | 0.023067 | 0.023067 | 0.023067 | 0.0 | 3.08 Comm | 0.028677 | 0.028677 | 0.028677 | 0.0 | 3.83 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.07 Other | | 0.05252 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 940546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940546 -329.64482 -329.64482 -155.83396 29.98165 -23.249431 -474.2341 -329.64482 0 940600 -329.64623 -329.64623 -12.106375 -10.554398 -11.98245 -13.782277 -329.64623 0 940700 -329.64625 -329.64625 -1.0462703 -1.1676524 -1.6925656 -0.27859278 -329.64625 0 940800 -329.64625 -329.64625 -1.4102784 -1.5185748 -2.1301848 -0.58207551 -329.64625 0 940900 -329.64625 -329.64625 -3.6114541 -2.8394561 -6.4284825 -1.5664238 -329.64625 0 941000 -329.64625 -329.64625 0.42138117 0.29468408 0.55752132 0.41193811 -329.64625 0 941100 -329.64625 -329.64625 -0.002075454 0.0035362957 -0.0017369905 -0.0080256673 -329.64625 0 941151 -329.64625 -329.64625 -5.9649214e-06 9.3478991e-05 -0.00076538287 0.00065400911 -329.64625 0 Loop time of 0.802552 on 1 procs for 605 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 = -329.644820674 -329.646251931 -329.646251931 Force two-norm initial, final = 0.6107 1.29229e-06 Force max component initial, final = 0.58923 9.50862e-07 Final line search alpha, max atom move = 1 9.50862e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60047 | 0.60047 | 0.60047 | 0.0 | 74.82 Neigh | 0.086978 | 0.086978 | 0.086978 | 0.0 | 10.84 Comm | 0.030012 | 0.030012 | 0.030012 | 0.0 | 3.74 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.08426 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 941151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941151 -329.6901 -329.6901 -199.54176 49.076154 -29.185741 -618.51568 -329.6901 0 941200 -329.69249 -329.69249 -6.0371562 -11.65715 -0.65991216 -5.794406 -329.69249 0 941300 -329.69257 -329.69257 -7.8605671 -2.7935415 -9.2083098 -11.57985 -329.69257 0 941400 -329.69258 -329.69258 0.12698702 0.21433362 -0.12655381 0.29318125 -329.69258 0 941500 -329.69258 -329.69258 0.097925197 -0.031174846 0.14904727 0.17590316 -329.69258 0 941600 -329.69258 -329.69258 0.006775243 0.0093231823 -0.061862466 0.072865012 -329.69258 0 941700 -329.69258 -329.69258 0.0004316638 0.00069917254 -0.00038448613 0.00098030499 -329.69258 0 941800 -329.69258 -329.69258 5.9745628e-05 5.6614992e-05 0.00010136298 2.1258908e-05 -329.69258 0 941900 -329.69258 -329.69258 3.5399879e-08 9.7846302e-06 2.9907683e-06 -1.2669199e-05 -329.69258 0 942000 -329.69258 -329.69258 -5.5381373e-09 -8.1815428e-09 -6.1559894e-09 -2.2768795e-09 -329.69258 0 942035 -329.69258 -329.69258 3.3712277e-09 4.9397692e-09 3.1499806e-09 2.0239332e-09 -329.69258 0 Loop time of 0.855484 on 1 procs for 884 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 = -329.690099455 -329.692575704 -329.692575704 Force two-norm initial, final = 0.796966 8.20906e-12 Force max component initial, final = 0.768384 6.1349e-12 Final line search alpha, max atom move = 1 6.1349e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6948 | 0.6948 | 0.6948 | 0.0 | 81.22 Neigh | 0.043986 | 0.043986 | 0.043986 | 0.0 | 5.14 Comm | 0.024808 | 0.024808 | 0.024808 | 0.0 | 2.90 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.11 Other | | 0.09078 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 942035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942035 -329.74551 -329.74551 -249.00378 49.997407 -32.652201 -764.35653 -329.74551 0 942100 -329.74931 -329.74931 -7.9749799 -9.4484118 -24.276527 9.7999988 -329.74931 0 942200 -329.74936 -329.74936 -0.68691185 -0.61848622 -3.4958354 2.0535861 -329.74936 0 942300 -329.74936 -329.74936 0.58271974 0.090354743 1.5397136 0.1180909 -329.74936 0 942400 -329.74936 -329.74936 0.65791971 0.82296898 0.47580908 0.67498105 -329.74936 0 942500 -329.74936 -329.74936 -0.040430099 -0.24496501 -0.29357333 0.41724805 -329.74936 0 942600 -329.74936 -329.74936 0.040974516 0.015188038 0.053315977 0.054419533 -329.74936 0 942700 -329.74936 -329.74936 -0.0099487542 0.013900284 0.013098396 -0.056844942 -329.74936 0 942800 -329.74936 -329.74936 -9.3133123e-06 0.0001061894 0.00010865409 -0.00024278342 -329.74936 0 942900 -329.74936 -329.74936 -1.6093717e-07 6.3310117e-07 1.8288279e-06 -2.9447405e-06 -329.74936 0 943000 -329.74936 -329.74936 1.7310269e-08 3.459923e-08 1.1257002e-08 6.0745762e-09 -329.74936 0 943100 -329.74936 -329.74936 -2.5680717e-09 2.5064845e-09 -2.0750187e-10 -1.0003198e-08 -329.74936 0 943103 -329.74936 -329.74936 -2.5043853e-09 -3.2505497e-09 -3.2961807e-09 -9.6642541e-10 -329.74936 0 Loop time of 0.946484 on 1 procs for 1068 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 = -329.745511967 -329.749363159 -329.749363159 Force two-norm initial, final = 0.983294 6.34423e-12 Force max component initial, final = 0.949381 4.09324e-12 Final line search alpha, max atom move = 1 4.09324e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81318 | 0.81318 | 0.81318 | 0.0 | 85.92 Neigh | 0.032124 | 0.032124 | 0.032124 | 0.0 | 3.39 Comm | 0.024696 | 0.024696 | 0.024696 | 0.0 | 2.61 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.07539 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 943103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943103 -329.81139 -329.81139 -302.25263 35.106325 -34.298669 -907.56553 -329.81139 0 943200 -329.81691 -329.81691 -8.3986315 6.0747845 -44.050099 12.77942 -329.81691 0 943300 -329.81694 -329.81694 -0.74281388 -2.6572304 0.44422618 -0.015437386 -329.81694 0 943400 -329.81694 -329.81694 0.72123849 0.69379675 0.39579267 1.0741261 -329.81694 0 943500 -329.81694 -329.81694 0.064068689 -0.22332876 0.12492262 0.2906122 -329.81694 0 943600 -329.81694 -329.81694 0.051192872 0.041930215 0.064075062 0.04757334 -329.81694 0 943700 -329.81694 -329.81694 0.073264352 0.072200946 0.040704484 0.10688763 -329.81694 0 943749 -329.81694 -329.81694 -0.0018905569 -0.0011780721 -0.0021537508 -0.0023398479 -329.81694 0 Loop time of 0.531652 on 1 procs for 646 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 = -329.811393249 -329.816939248 -329.816939248 Force two-norm initial, final = 1.16535 1.54497e-05 Force max component initial, final = 1.12698 3.40751e-06 Final line search alpha, max atom move = 1 3.40751e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42392 | 0.42392 | 0.42392 | 0.0 | 79.74 Neigh | 0.043891 | 0.043891 | 0.043891 | 0.0 | 8.26 Comm | 0.016961 | 0.016961 | 0.016961 | 0.0 | 3.19 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.11 Other | | 0.04619 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 120 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 : 943749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943749 -329.88827 -329.88827 -354.75418 7.8909297 -35.481158 -1036.6723 -329.88827 0 943800 -329.89558 -329.89558 10.935502 9.4717476 9.1531502 14.181608 -329.89558 0 943900 -329.89572 -329.89572 -0.51980459 -1.0423842 0.87234095 -1.3893706 -329.89572 0 944000 -329.89572 -329.89572 -1.3543444 -0.91845639 -0.49091637 -2.6536604 -329.89572 0 944100 -329.89572 -329.89572 -0.19351913 -0.16497246 -0.15286326 -0.26272165 -329.89572 0 944200 -329.89572 -329.89572 -0.41974604 -0.39047584 -1.0664357 0.19767339 -329.89572 0 944300 -329.89572 -329.89572 -0.07339987 -0.086165319 -0.18898457 0.054950275 -329.89572 0 944400 -329.89572 -329.89572 -0.092209855 -0.016076877 -0.092558151 -0.16799454 -329.89572 0 944500 -329.89572 -329.89572 0.019095411 0.016622798 0.023408129 0.017255306 -329.89572 0 944592 -329.89572 -329.89572 5.0766599e-05 -1.1231631e-05 -0.0011665169 0.0013300483 -329.89572 0 Loop time of 1.20731 on 1 procs for 843 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 = -329.888271868 -329.895716892 -329.895716892 Force two-norm initial, final = 1.33021 2.42182e-06 Force max component initial, final = 1.28693 1.65136e-06 Final line search alpha, max atom move = 1 1.65136e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 87.32 Neigh | 0.03653 | 0.03653 | 0.03653 | 0.0 | 3.03 Comm | 0.037117 | 0.037117 | 0.037117 | 0.0 | 3.07 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.07 Other | | 0.07842 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 96 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 : 944592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944592 -329.97621 -329.97621 -397.41316 -23.523564 -34.566641 -1134.1493 -329.97621 0 944600 -329.98347 -329.98347 23.46564 59.918368 42.801312 -32.322762 -329.98347 0 944700 -329.98544 -329.98544 -6.640293 -20.174023 4.840368 -4.5872237 -329.98544 0 944800 -329.98548 -329.98548 0.39668309 1.4339318 0.34484682 -0.58872938 -329.98548 0 944900 -329.98548 -329.98548 -0.39023903 0.04969552 -1.1228428 -0.097569817 -329.98548 0 945000 -329.98548 -329.98548 -0.016344041 0.11037872 -0.092703506 -0.066707339 -329.98548 0 945100 -329.98548 -329.98548 -0.00086024609 -0.00154033 -0.00016763678 -0.00087277152 -329.98548 0 945106 -329.98548 -329.98548 -0.0004655637 0.0023086901 -0.0061890143 0.0024836332 -329.98548 0 Loop time of 0.505589 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976207372 -329.985480677 -329.985480677 Force two-norm initial, final = 1.45664 9.22368e-06 Force max component initial, final = 1.40746 7.67768e-06 Final line search alpha, max atom move = 1 7.67768e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38811 | 0.38811 | 0.38811 | 0.0 | 76.76 Neigh | 0.054372 | 0.054372 | 0.054372 | 0.0 | 10.75 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 3.42 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.13 Other | | 0.04508 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 128 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 : 945106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945106 -330.07368 -330.07368 -420.6788 -49.57371 -25.794854 -1186.6678 -330.07368 0 945200 -330.0843 -330.0843 -1.2334485 14.973738 0.88268053 -19.556764 -330.0843 0 945300 -330.08437 -330.08437 3.1956259 3.0374132 4.8478776 1.7015869 -330.08437 0 945400 -330.08438 -330.08438 -0.0031172443 -0.17806557 0.065923371 0.10279047 -330.08438 0 945500 -330.08438 -330.08438 -0.0058343972 -0.3185348 0.17283444 0.12819717 -330.08438 0 945600 -330.08438 -330.08438 0.00015396212 0.0012205774 0.0033439572 -0.0041026482 -330.08438 0 945700 -330.08438 -330.08438 5.9668767e-07 -3.6485894e-06 5.7721226e-06 -3.3347018e-07 -330.08438 0 945800 -330.08438 -330.08438 2.2657823e-08 1.0972252e-08 3.0956022e-08 2.6045195e-08 -330.08438 0 945806 -330.08438 -330.08438 1.5224239e-07 2.9629537e-07 -6.8667491e-08 2.2909929e-07 -330.08438 0 Loop time of 0.639876 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073679508 -330.084375529 -330.084375529 Force two-norm initial, final = 1.527 4.74653e-10 Force max component initial, final = 1.47209 3.67351e-10 Final line search alpha, max atom move = 1 3.67351e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50689 | 0.50689 | 0.50689 | 0.0 | 79.22 Neigh | 0.053305 | 0.053305 | 0.053305 | 0.0 | 8.33 Comm | 0.020798 | 0.020798 | 0.020798 | 0.0 | 3.25 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.12 Other | | 0.05801 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 134 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 : 945806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945806 -330.17684 -330.17684 -422.17913 -71.076569 -4.697179 -1190.7636 -330.17684 0 945900 -330.18827 -330.18827 4.138652 8.9870026 3.6346607 -0.20570736 -330.18827 0 946000 -330.1883 -330.1883 4.0413687 3.4002575 5.0181552 3.7056935 -330.1883 0 946100 -330.1883 -330.1883 -0.0098868442 0.22955635 -0.17559259 -0.08362429 -330.1883 0 946174 -330.1883 -330.1883 -0.029817843 -0.016835757 -0.030682508 -0.041935264 -330.1883 0 Loop time of 0.59912 on 1 procs for 368 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 = -330.176839815 -330.188298884 -330.188298884 Force two-norm initial, final = 1.53585 7.96946e-05 Force max component initial, final = 1.47661 5.20143e-05 Final line search alpha, max atom move = 1 5.20143e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51903 | 0.51903 | 0.51903 | 0.0 | 86.63 Neigh | 0.03646 | 0.03646 | 0.03646 | 0.0 | 6.09 Comm | 0.011603 | 0.011603 | 0.011603 | 0.0 | 1.94 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.07 Other | | 0.03154 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 946174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946174 -330.27965 -330.27965 -403.49589 -96.748874 28.226253 -1141.9651 -330.27965 0 946200 -330.2904 -330.2904 -5.6911355 -5.9636548 -14.858788 3.749036 -330.2904 0 946300 -330.29095 -330.29095 -1.1902837 -6.9124487 -1.183283 4.5248806 -330.29095 0 946400 -330.29097 -330.29097 1.780144 1.0203292 0.96389833 3.3562045 -330.29097 0 946500 -330.29097 -330.29097 -0.22364538 -0.41965392 0.27032105 -0.52160326 -330.29097 0 946600 -330.29097 -330.29097 -0.8750518 0.33032157 -1.7733192 -1.1821578 -330.29097 0 946700 -330.29097 -330.29097 0.01663261 0.0030917587 0.037366538 0.0094395339 -330.29097 0 946800 -330.29097 -330.29097 2.9969674e-05 6.9014535e-05 -3.132126e-05 5.2215748e-05 -330.29097 0 946900 -330.29097 -330.29097 8.1411836e-07 1.0614422e-06 5.7879308e-07 8.0211981e-07 -330.29097 0 947000 -330.29097 -330.29097 -1.0744729e-08 -9.3476038e-09 -2.4567811e-08 1.6812279e-09 -330.29097 0 947056 -330.29097 -330.29097 9.1704051e-09 1.4251059e-09 1.0438592e-08 1.5647518e-08 -330.29097 0 Loop time of 1.09763 on 1 procs for 882 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 = -330.279646954 -330.290970828 -330.290970828 Force two-norm initial, final = 1.47811 2.45556e-11 Force max component initial, final = 1.41559 1.94022e-11 Final line search alpha, max atom move = 1 1.94022e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86533 | 0.86533 | 0.86533 | 0.0 | 78.84 Neigh | 0.087928 | 0.087928 | 0.087928 | 0.0 | 8.01 Comm | 0.043614 | 0.043614 | 0.043614 | 0.0 | 3.97 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0096445 | 0.0096445 | 0.0096445 | 0.0 | 0.88 Other | | 0.09094 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947056 -330.37444 -330.37444 -363.7396 -132.60371 67.893131 -1026.5082 -330.37444 0 947100 -330.38424 -330.38424 11.02796 22.836647 -2.1993249 12.446557 -330.38424 0 947200 -330.38445 -330.38445 -1.3036404 -0.35784369 -1.1270661 -2.4260115 -330.38445 0 947300 -330.38445 -330.38445 0.53166422 -0.19322395 1.6515773 0.1366393 -330.38445 0 947400 -330.38445 -330.38445 1.2697544 -0.28649344 2.7244325 1.3713243 -330.38445 0 947500 -330.38445 -330.38445 -0.092035281 -0.11265611 -0.086303734 -0.077146003 -330.38445 0 947600 -330.38445 -330.38445 2.6108693e-05 0.00011416031 3.5633902e-06 -3.9397624e-05 -330.38445 0 947700 -330.38445 -330.38445 3.1849337e-06 2.9978479e-06 2.3629619e-06 4.1939915e-06 -330.38445 0 947776 -330.38445 -330.38445 2.5407291e-07 1.9932826e-07 2.0138818e-07 3.615023e-07 -330.38445 0 Loop time of 0.606781 on 1 procs for 720 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 = -330.374443817 -330.384453483 -330.384453483 Force two-norm initial, final = 1.3387 6.07232e-10 Force max component initial, final = 1.27204 4.48107e-10 Final line search alpha, max atom move = 1 4.48107e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49048 | 0.49048 | 0.49048 | 0.0 | 80.83 Neigh | 0.045441 | 0.045441 | 0.045441 | 0.0 | 7.49 Comm | 0.018689 | 0.018689 | 0.018689 | 0.0 | 3.08 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.11 Other | | 0.05139 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 118 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 : 947776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947776 -330.45289 -330.45289 -293.3914 -169.48844 109.24125 -819.927 -330.45289 0 947800 -330.45966 -330.45966 134.98397 255.7193 56.629091 92.603521 -330.45966 0 947900 -330.46013 -330.46013 1.2387258 -1.4207446 1.0864707 4.0504513 -330.46013 0 948000 -330.46015 -330.46015 0.059981807 -0.31925928 0.58643697 -0.087232263 -330.46015 0 948100 -330.46015 -330.46015 -0.041724642 0.28960073 0.15548068 -0.57025533 -330.46015 0 948200 -330.46015 -330.46015 -0.0020838664 -0.0057524663 0.004032308 -0.0045314408 -330.46015 0 948226 -330.46015 -330.46015 0.02464457 0.031378098 0.018394142 0.024161468 -330.46015 0 Loop time of 0.400655 on 1 procs for 450 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 = -330.452885062 -330.460148107 -330.460148107 Force two-norm initial, final = 1.08989 5.49305e-05 Force max component initial, final = 1.01575 3.88598e-05 Final line search alpha, max atom move = 1 3.88598e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31294 | 0.31294 | 0.31294 | 0.0 | 78.11 Neigh | 0.04176 | 0.04176 | 0.04176 | 0.0 | 10.42 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 3.19 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.10 Other | | 0.03267 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 948226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948226 -330.50761 -330.50761 -179.8967 -182.51391 149.98421 -507.16041 -330.50761 0 948300 -330.51088 -330.51088 5.4111697 -15.840099 -11.746071 43.819679 -330.51088 0 948400 -330.51095 -330.51095 3.0290013 0.91156483 4.5374876 3.6379514 -330.51095 0 948500 -330.51095 -330.51095 0.47150615 0.053637142 0.92115126 0.43973006 -330.51095 0 948600 -330.51095 -330.51095 -0.11054091 -0.72956211 -0.80216017 1.2000995 -330.51095 0 948700 -330.51095 -330.51095 0.043694788 0.016678548 0.061807824 0.052597992 -330.51095 0 948800 -330.51095 -330.51095 0.053444655 0.15745168 0.029707563 -0.026825277 -330.51095 0 948900 -330.51095 -330.51095 0.069434792 0.20658417 0.022743252 -0.021023042 -330.51095 0 949000 -330.51095 -330.51095 -0.0038929175 -0.018449341 0.077247607 -0.070477019 -330.51095 0 949100 -330.51095 -330.51095 -0.00035148795 0.00037238256 -0.0017900288 0.00036318237 -330.51095 0 949200 -330.51095 -330.51095 -4.6788478e-05 -4.9519902e-05 -1.2547355e-05 -7.8298177e-05 -330.51095 0 949300 -330.51095 -330.51095 2.3920544e-06 2.0479519e-06 2.0191893e-06 3.1090219e-06 -330.51095 0 949400 -330.51095 -330.51095 7.8310105e-10 2.7951312e-09 -4.9338832e-10 4.7560261e-11 -330.51095 0 949409 -330.51095 -330.51095 4.5833709e-10 8.8319194e-09 -6.8177458e-10 -6.7751335e-09 -330.51095 0 Loop time of 1.14319 on 1 procs for 1183 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 = -330.50760806 -330.510947083 -330.510947083 Force two-norm initial, final = 0.720309 1.4386e-11 Force max component initial, final = 0.628126 1.09374e-11 Final line search alpha, max atom move = 1 1.09374e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99766 | 0.99766 | 0.99766 | 0.0 | 87.27 Neigh | 0.027671 | 0.027671 | 0.027671 | 0.0 | 2.42 Comm | 0.026514 | 0.026514 | 0.026514 | 0.0 | 2.32 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.09 Other | | 0.09008 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 949409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949409 -330.53489 -330.53489 -60.190572 -179.19699 184.94083 -186.31555 -330.53489 0 949500 -330.53546 -330.53546 -0.29165677 -0.71383262 -5.2916629 5.1305253 -330.53546 0 949600 -330.53547 -330.53547 0.11835101 0.6003408 0.36867771 -0.61396548 -330.53547 0 949700 -330.53547 -330.53547 0.048411928 0.28165782 0.035729939 -0.17215198 -330.53547 0 949800 -330.53547 -330.53547 0.06053788 -0.030159944 0.13348468 0.078288904 -330.53547 0 949900 -330.53547 -330.53547 5.4281016e-05 -0.0055647984 -0.002005422 0.0077330634 -330.53547 0 950000 -330.53547 -330.53547 3.2019284e-05 0.00013555661 7.2238903e-05 -0.00011173766 -330.53547 0 950030 -330.53547 -330.53547 -9.437204e-09 -7.7862006e-07 4.4146407e-07 3.0884437e-07 -330.53547 0 Loop time of 0.495122 on 1 procs for 621 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 = -330.534886712 -330.535470493 -330.535470493 Force two-norm initial, final = 0.401362 1.34005e-09 Force max component initial, final = 0.230715 9.64296e-10 Final line search alpha, max atom move = 1 9.64296e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40639 | 0.40639 | 0.40639 | 0.0 | 82.08 Neigh | 0.028044 | 0.028044 | 0.028044 | 0.0 | 5.66 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 3.09 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.04476 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 950030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950030 -330.53696 -330.53696 4.0769411 -202.12296 208.60021 5.7535647 -330.53696 0 950100 -330.53705 -330.53705 -0.25306372 1.5148132 -0.34449764 -1.9295067 -330.53705 0 950200 -330.53705 -330.53705 0.12131499 0.11526645 0.13459564 0.11408288 -330.53705 0 950300 -330.53705 -330.53705 0.16907766 0.21454975 0.14679105 0.14589219 -330.53705 0 950400 -330.53705 -330.53705 0.003589493 -0.024842374 0.028312556 0.0072982967 -330.53705 0 950420 -330.53705 -330.53705 -0.0072169856 -0.0015120032 -0.014345562 -0.0057933918 -330.53705 0 Loop time of 0.289517 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.536955307 -330.537052092 -330.537052092 Force two-norm initial, final = 0.360183 1.98336e-05 Force max component initial, final = 0.258294 1.7758e-05 Final line search alpha, max atom move = 1 1.7758e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24926 | 0.24926 | 0.24926 | 0.0 | 86.09 Neigh | 0.0046959 | 0.0046959 | 0.0046959 | 0.0 | 1.62 Comm | 0.008404 | 0.008404 | 0.008404 | 0.0 | 2.90 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.11 Other | | 0.02674 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 950420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950420 -330.51927 -330.51927 69.764052 -217.65278 235.09789 191.84706 -330.51927 0 950500 -330.51976 -330.51976 0.15710132 -0.21067952 0.04657033 0.63541314 -330.51976 0 950600 -330.51977 -330.51977 -1.4234643 -0.88048759 -2.0944129 -1.2954923 -330.51977 0 950700 -330.51977 -330.51977 -0.0016776082 -0.018584653 -0.0048670113 0.01841884 -330.51977 0 950800 -330.51977 -330.51977 1.6359811e-05 -0.00064464109 0.00040586997 0.00028785055 -330.51977 0 950900 -330.51977 -330.51977 -3.5278783e-06 5.0703212e-06 -1.3526144e-05 -2.1278123e-06 -330.51977 0 950984 -330.51977 -330.51977 -8.1084516e-10 -9.4538853e-09 -1.6507599e-09 8.6721096e-09 -330.51977 0 Loop time of 0.56475 on 1 procs for 564 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 = -330.519271051 -330.519765397 -330.519765397 Force two-norm initial, final = 0.468754 1.6512e-11 Force max component initial, final = 0.291105 1.17106e-11 Final line search alpha, max atom move = 1 1.17106e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46114 | 0.46114 | 0.46114 | 0.0 | 81.65 Neigh | 0.014973 | 0.014973 | 0.014973 | 0.0 | 2.65 Comm | 0.012835 | 0.012835 | 0.012835 | 0.0 | 2.27 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.09 Other | | 0.07519 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 950984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950984 -330.48784 -330.48784 123.05263 -218.40986 247.10224 340.46552 -330.48784 0 951000 -330.4889 -330.4889 -31.538917 -62.920892 22.355609 -54.051468 -330.4889 0 951100 -330.48903 -330.48903 -3.1577215 -5.5379739 -4.4839155 0.54872505 -330.48903 0 951200 -330.48903 -330.48903 -0.14016544 -0.207184 -0.42712962 0.2138173 -330.48903 0 951300 -330.48903 -330.48903 -0.12074983 -0.42733494 -0.13998716 0.20507261 -330.48903 0 951346 -330.48903 -330.48903 -0.0022970721 0.018047405 0.013393298 -0.03833192 -330.48903 0 Loop time of 0.301703 on 1 procs for 362 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487835154 -330.48903143 -330.48903143 Force two-norm initial, final = 0.601596 6.4341e-05 Force max component initial, final = 0.421597 4.74606e-05 Final line search alpha, max atom move = 1 4.74606e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24471 | 0.24471 | 0.24471 | 0.0 | 81.11 Neigh | 0.019924 | 0.019924 | 0.019924 | 0.0 | 6.60 Comm | 0.0093412 | 0.0093412 | 0.0093412 | 0.0 | 3.10 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.12 Other | | 0.0273 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 951346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951346 -330.44945 -330.44945 141.72155 -205.17678 231.77689 398.56454 -330.44945 0 951400 -330.45094 -330.45094 3.1440356 -10.386775 22.393033 -2.5741506 -330.45094 0 951500 -330.45096 -330.45096 -0.29916144 -0.0088433226 -0.68797023 -0.20067076 -330.45096 0 951600 -330.45096 -330.45096 -0.14690226 -0.26570957 -0.1419806 -0.033016619 -330.45096 0 951700 -330.45096 -330.45096 -0.039758369 -0.038862136 -0.0375533 -0.042859672 -330.45096 0 951800 -330.45096 -330.45096 -3.1797799e-05 0.00011864466 2.5436617e-05 -0.00023947467 -330.45096 0 951900 -330.45096 -330.45096 -5.9206979e-07 7.5608643e-06 3.3299097e-07 -9.6700646e-06 -330.45096 0 952000 -330.45096 -330.45096 -1.6362585e-07 -4.983791e-08 -3.1987606e-07 -1.2116358e-07 -330.45096 0 952073 -330.45096 -330.45096 -1.095127e-08 -6.565467e-09 -1.6189263e-08 -1.009908e-08 -330.45096 0 Loop time of 0.701648 on 1 procs for 727 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 = -330.449450637 -330.450960006 -330.450960006 Force two-norm initial, final = 0.643521 2.80076e-11 Force max component initial, final = 0.493584 2.00473e-11 Final line search alpha, max atom move = 1 2.00473e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5664 | 0.5664 | 0.5664 | 0.0 | 80.72 Neigh | 0.029434 | 0.029434 | 0.029434 | 0.0 | 4.19 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.08729 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 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 : 952073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952073 -330.40975 -330.40975 139.49267 -171.45304 199.75283 390.17823 -330.40975 0 952100 -330.41106 -330.41106 23.130414 41.762394 -0.21851199 27.847359 -330.41106 0 952200 -330.41114 -330.41114 -0.36509587 -0.023608956 -3.331212 2.2595333 -330.41114 0 952300 -330.41114 -330.41114 -0.12194225 -0.30636934 0.37880068 -0.4382581 -330.41114 0 952400 -330.41114 -330.41114 -0.0049535427 -0.025376908 0.0028596871 0.0076565927 -330.41114 0 952410 -330.41114 -330.41114 -0.012284393 -0.010069865 -0.028040846 0.0012575323 -330.41114 0 Loop time of 0.272876 on 1 procs for 337 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.409749781 -330.411143743 -330.411143743 Force two-norm initial, final = 0.601944 4.97536e-05 Force max component initial, final = 0.483245 3.47282e-05 Final line search alpha, max atom move = 1 3.47282e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21755 | 0.21755 | 0.21755 | 0.0 | 79.73 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 8.29 Comm | 0.0086923 | 0.0086923 | 0.0086923 | 0.0 | 3.19 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.12 Other | | 0.02359 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 952410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952410 -330.37327 -330.37327 129.40451 -110.94065 159.89419 339.25997 -330.37327 0 952500 -330.37432 -330.37432 3.2575465 0.83489533 3.8757921 5.0619519 -330.37432 0 952600 -330.37432 -330.37432 -0.064181287 -0.097681292 -0.31617549 0.22131292 -330.37432 0 952700 -330.37432 -330.37432 0.53582556 0.38359282 0.63332339 0.59056048 -330.37432 0 952800 -330.37432 -330.37432 0.040244777 0.088433352 -0.11420742 0.1465084 -330.37432 0 952900 -330.37432 -330.37432 -0.0057028497 -0.01086286 -0.0026846401 -0.0035610489 -330.37432 0 953000 -330.37432 -330.37432 -0.00019976046 -0.00017815961 -0.00038468424 -3.643752e-05 -330.37432 0 953100 -330.37432 -330.37432 -1.1101834e-05 6.2188344e-06 -7.77714e-06 -3.1747197e-05 -330.37432 0 953200 -330.37432 -330.37432 1.7647368e-07 1.5005904e-07 1.7566526e-07 2.0369672e-07 -330.37432 0 953226 -330.37432 -330.37432 -1.4923522e-08 -2.5082073e-08 -1.184872e-08 -7.8397742e-09 -330.37432 0 Loop time of 0.677356 on 1 procs for 816 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 = -330.373274042 -330.37431837 -330.37431837 Force two-norm initial, final = 0.501942 6.59041e-11 Force max component initial, final = 0.420222 3.10755e-11 Final line search alpha, max atom move = 1 3.10755e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56575 | 0.56575 | 0.56575 | 0.0 | 83.52 Neigh | 0.015311 | 0.015311 | 0.015311 | 0.0 | 2.26 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 2.70 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.07702 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 953226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953226 -330.34379 -330.34379 113.94381 -34.268675 116.06706 260.03305 -330.34379 0 953300 -330.34442 -330.34442 0.5977985 0.51341128 0.87553101 0.40445322 -330.34442 0 953400 -330.34442 -330.34442 1.3121098 1.7185404 2.6672315 -0.44944229 -330.34442 0 953500 -330.34442 -330.34442 0.24772767 0.27386274 0.47615801 -0.0068377422 -330.34442 0 953600 -330.34442 -330.34442 0.0014214025 -0.0046994912 -0.0053787488 0.014342448 -330.34442 0 953700 -330.34442 -330.34442 -6.793895e-05 -3.8980235e-05 -4.7182098e-05 -0.00011765452 -330.34442 0 953800 -330.34442 -330.34442 -1.1909842e-08 -5.0013411e-08 5.1909166e-08 -3.7625281e-08 -330.34442 0 953900 -330.34442 -330.34442 1.188923e-09 1.1665371e-08 -5.4345524e-09 -2.6640499e-09 -330.34442 0 953910 -330.34442 -330.34442 -3.0704885e-09 5.2935584e-09 -1.3201329e-08 -1.3036951e-09 -330.34442 0 Loop time of 0.664798 on 1 procs for 684 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 = -330.343793923 -330.344422503 -330.344422503 Force two-norm initial, final = 0.369866 1.99399e-11 Force max component initial, final = 0.322118 1.63543e-11 Final line search alpha, max atom move = 1 1.63543e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57455 | 0.57455 | 0.57455 | 0.0 | 86.43 Neigh | 0.021972 | 0.021972 | 0.021972 | 0.0 | 3.31 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 2.49 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.05096 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953910 -330.32406 -330.32406 79.842706 16.244384 67.527948 155.75579 -330.32406 0 954000 -330.32431 -330.32431 0.07276169 -1.4465261 -2.2179391 3.8827502 -330.32431 0 954100 -330.32431 -330.32431 0.21080195 -0.64338119 0.037662005 1.238125 -330.32431 0 954200 -330.32431 -330.32431 0.026603541 0.081717069 0.037919364 -0.039825812 -330.32431 0 954300 -330.32431 -330.32431 0.0019221898 -0.019626226 -0.039185194 0.064577989 -330.32431 0 954400 -330.32431 -330.32431 -0.0070976967 -0.0098312849 -0.0034535889 -0.0080082163 -330.32431 0 954500 -330.32431 -330.32431 -6.2663662e-05 -6.1209623e-05 -2.3813806e-05 -0.00010296756 -330.32431 0 954600 -330.32431 -330.32431 -2.2180984e-06 -1.9756329e-06 -2.3966367e-06 -2.2820257e-06 -330.32431 0 954681 -330.32431 -330.32431 6.553105e-08 1.7755367e-07 2.1167136e-07 -1.9263188e-07 -330.32431 0 Loop time of 0.732636 on 1 procs for 771 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 = -330.324058428 -330.324311042 -330.324311042 Force two-norm initial, final = 0.22128 4.17965e-10 Force max component initial, final = 0.192961 2.62251e-10 Final line search alpha, max atom move = 1 2.62251e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60116 | 0.60116 | 0.60116 | 0.0 | 82.05 Neigh | 0.028525 | 0.028525 | 0.028525 | 0.0 | 3.89 Comm | 0.018241 | 0.018241 | 0.018241 | 0.0 | 2.49 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.10 Other | | 0.08382 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 954681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954681 -330.31537 -330.31537 17.820761 9.2421626 14.024046 30.196075 -330.31537 0 954700 -330.3154 -330.3154 1.9225191 2.3563897 0.15983488 3.2513328 -330.3154 0 954800 -330.3154 -330.3154 0.26643002 0.1279287 -1.0677661 1.7391275 -330.3154 0 954900 -330.3154 -330.3154 0.26361836 0.26340272 0.86902884 -0.34157648 -330.3154 0 955000 -330.3154 -330.3154 0.023368429 0.077357609 0.012147242 -0.019399565 -330.3154 0 955100 -330.3154 -330.3154 0.0095399731 -0.011811372 0.031084066 0.0093472251 -330.3154 0 955200 -330.3154 -330.3154 2.612428e-05 5.2006763e-05 4.2259461e-05 -1.5893385e-05 -330.3154 0 955300 -330.3154 -330.3154 1.0832796e-06 1.4238019e-06 9.6737331e-07 8.5866354e-07 -330.3154 0 955370 -330.3154 -330.3154 2.4701046e-09 3.3795963e-09 2.3922456e-09 1.6384718e-09 -330.3154 0 Loop time of 0.640904 on 1 procs for 689 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 = -330.315372145 -330.315402741 -330.315402741 Force two-norm initial, final = 0.0489175 9.10597e-12 Force max component initial, final = 0.0374113 4.18715e-12 Final line search alpha, max atom move = 1 4.18715e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54225 | 0.54225 | 0.54225 | 0.0 | 84.61 Neigh | 0.0074139 | 0.0074139 | 0.0074139 | 0.0 | 1.16 Comm | 0.042473 | 0.042473 | 0.042473 | 0.0 | 6.63 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.04803 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 955370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955370 -330.31799 -330.31799 -56.402311 -26.696699 -40.753985 -101.75625 -330.31799 0 955400 -330.31806 -330.31806 -0.39024876 -0.81462129 -0.74008631 0.38396133 -330.31806 0 955500 -330.31806 -330.31806 0.22058176 0.3881045 1.3548975 -1.0812567 -330.31806 0 955600 -330.31806 -330.31806 -0.53446035 -1.0221856 -0.18299657 -0.39819887 -330.31806 0 955700 -330.31806 -330.31806 0.0007196118 0.11413693 0.026347005 -0.1383251 -330.31806 0 955800 -330.31806 -330.31806 -0.0021466201 -0.0030629642 -0.0020508538 -0.0013260422 -330.31806 0 955900 -330.31806 -330.31806 -0.0019770863 -0.0022787734 -0.0015539527 -0.0020985329 -330.31806 0 956000 -330.31806 -330.31806 -4.9568025e-06 -1.2486785e-05 1.9969769e-05 -2.2353392e-05 -330.31806 0 956100 -330.31806 -330.31806 -1.3286135e-06 3.6522691e-08 -2.867071e-06 -1.1552923e-06 -330.31806 0 956169 -330.31806 -330.31806 -1.6534353e-08 -1.2041806e-08 -2.0021797e-08 -1.7539454e-08 -330.31806 0 Loop time of 0.61432 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 = -330.317986817 -330.318061009 -330.318061009 Force two-norm initial, final = 0.143215 4.157e-11 Force max component initial, final = 0.126072 2.48049e-11 Final line search alpha, max atom move = 1 2.48049e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52967 | 0.52967 | 0.52967 | 0.0 | 86.22 Neigh | 0.0074837 | 0.0074837 | 0.0074837 | 0.0 | 1.22 Comm | 0.017846 | 0.017846 | 0.017846 | 0.0 | 2.90 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.13 Other | | 0.05839 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 956169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956169 -330.33165 -330.33165 -115.25942 -32.380094 -91.737638 -221.66052 -330.33165 0 956200 -330.332 -330.332 -0.75893349 -21.562058 17.639339 1.6459181 -330.332 0 956300 -330.33202 -330.33202 -0.08672608 -1.071464 0.41117829 0.40010743 -330.33202 0 956400 -330.33202 -330.33202 0.11406209 -0.46139429 0.52890601 0.27467456 -330.33202 0 956500 -330.33202 -330.33202 -0.13174743 -0.35806245 0.032691977 -0.069871806 -330.33202 0 956600 -330.33202 -330.33202 0.02851447 0.036551558 0.020760372 0.028231479 -330.33202 0 956611 -330.33202 -330.33202 -0.026875206 -0.031781967 -0.026762589 -0.022081063 -330.33202 0 Loop time of 0.505557 on 1 procs for 442 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 = -330.331651977 -330.332023569 -330.332023569 Force two-norm initial, final = 0.308455 5.96591e-05 Force max component initial, final = 0.274616 3.9371e-05 Final line search alpha, max atom move = 1 3.9371e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44408 | 0.44408 | 0.44408 | 0.0 | 87.84 Neigh | 0.016516 | 0.016516 | 0.016516 | 0.0 | 3.27 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 2.18 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.03341 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 956611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956611 -330.3552 -330.3552 -146.979 15.835938 -136.47497 -320.29797 -330.3552 0 956700 -330.35599 -330.35599 -1.1428078 -3.3591581 1.1356537 -1.204919 -330.35599 0 956800 -330.35601 -330.35601 -0.16035517 -0.19913297 -0.23263078 -0.049301748 -330.35601 0 956900 -330.35601 -330.35601 0.037044965 -0.012644878 0.062920705 0.060859067 -330.35601 0 957000 -330.35601 -330.35601 0.00044207567 0.00036825436 0.00020305395 0.00075491871 -330.35601 0 957068 -330.35601 -330.35601 9.5170261e-05 0.00013867538 -4.0074776e-05 0.00018691018 -330.35601 0 Loop time of 0.896481 on 1 procs for 457 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 = -330.355197755 -330.356007789 -330.356007789 Force two-norm initial, final = 0.444574 2.92976e-07 Force max component initial, final = 0.396779 2.31552e-07 Final line search alpha, max atom move = 1 2.31552e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76635 | 0.76635 | 0.76635 | 0.0 | 85.48 Neigh | 0.057513 | 0.057513 | 0.057513 | 0.0 | 6.42 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 1.66 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.06 Other | | 0.05708 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957068 -330.38619 -330.38619 -163.57735 84.922126 -176.40037 -399.25381 -330.38619 0 957100 -330.38736 -330.38736 -2.6777433 50.083037 -30.285247 -27.83102 -330.38736 0 957200 -330.38748 -330.38748 2.7314224 5.0797495 3.6938326 -0.5793148 -330.38748 0 957300 -330.38749 -330.38749 -0.12195478 -0.5975638 0.66878263 -0.43708316 -330.38749 0 957400 -330.38749 -330.38749 -0.0015323484 0.48790472 -0.51830474 0.025802974 -330.38749 0 957500 -330.38749 -330.38749 -0.066113643 -0.016685104 -0.081851801 -0.099804024 -330.38749 0 957600 -330.38749 -330.38749 -0.045740497 -0.046563971 -0.080119202 -0.010538318 -330.38749 0 957700 -330.38749 -330.38749 -0.0015941765 0.0087295793 -0.010057365 -0.0034547435 -330.38749 0 957800 -330.38749 -330.38749 2.179833e-05 0.00088724312 -0.00079856225 -2.3285879e-05 -330.38749 0 957900 -330.38749 -330.38749 -7.2633483e-08 9.8268913e-08 -2.0733388e-07 -1.0883548e-07 -330.38749 0 957994 -330.38749 -330.38749 5.6870052e-09 -1.2013019e-09 1.9427946e-09 1.6319523e-08 -330.38749 0 Loop time of 1.50661 on 1 procs for 926 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 = -330.386185785 -330.387487205 -330.387487205 Force two-norm initial, final = 0.566305 2.27987e-11 Force max component initial, final = 0.494527 2.02158e-11 Final line search alpha, max atom move = 1 2.02158e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 84.60 Neigh | 0.028242 | 0.028242 | 0.028242 | 0.0 | 1.87 Comm | 0.056988 | 0.056988 | 0.056988 | 0.0 | 3.78 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.06 Other | | 0.1458 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 957994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957994 -330.42133 -330.42133 -177.22501 136.97634 -213.00815 -455.64322 -330.42133 0 958000 -330.42257 -330.42257 168.58687 201.71192 110.86789 193.1808 -330.42257 0 958100 -330.42308 -330.42308 -3.103086 -3.8088146 -2.499645 -3.0007982 -330.42308 0 958200 -330.42309 -330.42309 0.52314427 0.16116137 0.74308761 0.66518382 -330.42309 0 958300 -330.42309 -330.42309 0.31088297 0.14604815 0.16118842 0.62541233 -330.42309 0 958400 -330.42309 -330.42309 0.014497023 0.010355703 0.01852136 0.014614006 -330.42309 0 958500 -330.42309 -330.42309 3.0612994e-05 0.00056687629 -0.00035255235 -0.00012248496 -330.42309 0 958600 -330.42309 -330.42309 5.2085376e-06 1.0969534e-06 5.7649024e-06 8.763757e-06 -330.42309 0 958700 -330.42309 -330.42309 4.6258088e-10 -6.4460722e-09 2.3805252e-09 5.4532896e-09 -330.42309 0 958744 -330.42309 -330.42309 -2.5763895e-09 -2.7215048e-09 -1.9602308e-09 -3.0474329e-09 -330.42309 0 Loop time of 1.20881 on 1 procs for 750 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 = -330.421334635 -330.423085634 -330.423085634 Force two-norm initial, final = 0.662447 8.9249e-12 Force max component initial, final = 0.564295 3.77466e-12 Final line search alpha, max atom move = 1 3.77466e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0227 | 1.0227 | 1.0227 | 0.0 | 84.60 Neigh | 0.036869 | 0.036869 | 0.036869 | 0.0 | 3.05 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 1.53 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.06 Other | | 0.1298 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958744 -330.45664 -330.45664 -181.24458 168.58426 -243.45033 -468.86768 -330.45664 0 958800 -330.45847 -330.45847 14.837435 3.1725245 -11.829425 53.169205 -330.45847 0 958900 -330.45857 -330.45857 7.7596719 -2.6367382 23.053314 2.8624399 -330.45857 0 959000 -330.45858 -330.45858 0.0023496452 -0.19756905 0.0014265134 0.20319147 -330.45858 0 959100 -330.45858 -330.45858 -0.019678591 -0.1637178 0.52125765 -0.41657563 -330.45858 0 959200 -330.45858 -330.45858 0.11134614 0.1461748 0.086979152 0.10088447 -330.45858 0 959300 -330.45858 -330.45858 -0.0079041573 -0.0086405237 -0.0072207335 -0.0078512148 -330.45858 0 959400 -330.45858 -330.45858 -0.0065252603 -0.0071851194 -0.00346471 -0.0089259515 -330.45858 0 959500 -330.45858 -330.45858 -1.3288241e-06 -4.8389973e-06 -3.742082e-06 4.594607e-06 -330.45858 0 959568 -330.45858 -330.45858 2.3703164e-08 -5.1187254e-08 2.490914e-08 9.7387607e-08 -330.45858 0 Loop time of 0.89153 on 1 procs for 824 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 = -330.456636931 -330.458578584 -330.458578584 Force two-norm initial, final = 0.703173 1.40232e-10 Force max component initial, final = 0.580585 1.20612e-10 Final line search alpha, max atom move = 1 1.20612e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72654 | 0.72654 | 0.72654 | 0.0 | 81.49 Neigh | 0.042789 | 0.042789 | 0.042789 | 0.0 | 4.80 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 2.55 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.09847 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 106 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 : 959568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959568 -330.48669 -330.48669 -157.90128 192.11436 -260.78161 -405.03659 -330.48669 0 959600 -330.4881 -330.4881 55.673451 26.758766 127.49004 12.771546 -330.4881 0 959700 -330.48827 -330.48827 2.8326835 1.5807491 1.5395737 5.3777276 -330.48827 0 959800 -330.48828 -330.48828 -0.43655791 -0.92629007 2.3545844 -2.7379681 -330.48828 0 959900 -330.48828 -330.48828 0.031254371 0.16217074 -0.28253558 0.21412795 -330.48828 0 960000 -330.48828 -330.48828 0.0012016883 0.00081346272 0.0049237572 -0.0021321549 -330.48828 0 960100 -330.48828 -330.48828 0.00025573933 0.00076873001 0.0012210857 -0.0012225977 -330.48828 0 960144 -330.48828 -330.48828 -3.5410525e-05 0.00075968785 7.6404263e-05 -0.00094232369 -330.48828 0 Loop time of 0.867337 on 1 procs for 576 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 = -330.486687871 -330.488277919 -330.488277919 Force two-norm initial, final = 0.655465 1.50869e-06 Force max component initial, final = 0.501464 1.16684e-06 Final line search alpha, max atom move = 1 1.16684e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73118 | 0.73118 | 0.73118 | 0.0 | 84.30 Neigh | 0.037096 | 0.037096 | 0.037096 | 0.0 | 4.28 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 1.95 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.08142 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 960144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960144 -330.5043 -330.5043 -92.825895 214.26901 -256.64397 -236.10273 -330.5043 0 960200 -330.50498 -330.50498 -33.112022 -53.283731 3.6192316 -49.671567 -330.50498 0 960300 -330.50501 -330.50501 -1.9247091 2.0993653 -4.0111671 -3.8623256 -330.50501 0 960400 -330.50501 -330.50501 1.4580313 1.6365203 1.3515043 1.3860693 -330.50501 0 960500 -330.50501 -330.50501 -0.020583374 0.040259655 0.0065579994 -0.10856778 -330.50501 0 960600 -330.50501 -330.50501 1.9259604e-05 0.001362642 1.7817532e-05 -0.0013226807 -330.50501 0 960700 -330.50501 -330.50501 -7.453689e-08 6.6921395e-07 -6.2452204e-08 -8.3037242e-07 -330.50501 0 960800 -330.50501 -330.50501 -3.296661e-08 9.2186797e-08 -1.2963464e-07 -6.1451984e-08 -330.50501 0 960826 -330.50501 -330.50501 -1.1304401e-09 -3.5064941e-09 -1.9569046e-09 2.0720783e-09 -330.50501 0 Loop time of 0.578925 on 1 procs for 682 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 = -330.504304516 -330.505009782 -330.505009782 Force two-norm initial, final = 0.513186 8.9069e-12 Force max component initial, final = 0.317697 4.33865e-12 Final line search alpha, max atom move = 1 4.33865e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45791 | 0.45791 | 0.45791 | 0.0 | 79.10 Neigh | 0.054964 | 0.054964 | 0.054964 | 0.0 | 9.49 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 2.82 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.11 Other | | 0.04893 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 67 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 : 960826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960826 -330.50196 -330.50196 6.5003308 230.772 -231.42317 20.152158 -330.50196 0 960900 -330.50212 -330.50212 -1.0759451 1.3992609 -3.8926758 -0.73442045 -330.50212 0 961000 -330.50212 -330.50212 -1.9758768 -3.6341426 -3.55922 1.2657321 -330.50212 0 961100 -330.50213 -330.50213 -0.20645408 -0.39847429 -0.034774622 -0.18611332 -330.50213 0 961200 -330.50213 -330.50213 0.0010924349 -0.013771699 -0.020249053 0.037298056 -330.50213 0 961300 -330.50213 -330.50213 0.048881225 0.15075241 0.052846503 -0.056955239 -330.50213 0 961315 -330.50213 -330.50213 -0.030251712 -0.021195548 -0.036421393 -0.033138195 -330.50213 0 Loop time of 0.386827 on 1 procs for 489 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 = -330.501960574 -330.502125908 -330.502125908 Force two-norm initial, final = 0.406185 6.68147e-05 Force max component initial, final = 0.286451 4.50965e-05 Final line search alpha, max atom move = 1 4.50965e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3311 | 0.3311 | 0.3311 | 0.0 | 85.59 Neigh | 0.0073071 | 0.0073071 | 0.0073071 | 0.0 | 1.89 Comm | 0.011262 | 0.011262 | 0.011262 | 0.0 | 2.91 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.12 Other | | 0.0366 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 961315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961315 -330.47346 -330.47346 167.86148 280.88725 -200.62214 423.31934 -330.47346 0 961400 -330.47513 -330.47513 -11.75866 0.8656759 -24.404917 -11.73674 -330.47513 0 961500 -330.47516 -330.47516 6.0383438 8.1404379 5.7029521 4.2716413 -330.47516 0 961600 -330.47517 -330.47517 -0.27070118 -0.23829687 -0.72986783 0.15606116 -330.47517 0 961700 -330.47517 -330.47517 -0.012104719 -0.013526664 -0.0088367792 -0.013950713 -330.47517 0 961800 -330.47517 -330.47517 -0.00055190253 -0.0079161691 0.0046592122 0.0016012493 -330.47517 0 961900 -330.47517 -330.47517 -0.00044019771 -0.00033904418 -0.00041929469 -0.00056225427 -330.47517 0 962000 -330.47517 -330.47517 -9.3642744e-06 -8.6838903e-06 -6.6144964e-06 -1.2794436e-05 -330.47517 0 962100 -330.47517 -330.47517 1.7665408e-08 3.2178561e-08 -1.0538615e-08 3.1356277e-08 -330.47517 0 962140 -330.47517 -330.47517 7.6781728e-09 1.1099089e-08 3.8837878e-09 8.0516412e-09 -330.47517 0 Loop time of 0.656437 on 1 procs for 825 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 = -330.473464781 -330.475166134 -330.475166134 Force two-norm initial, final = 0.692538 1.81677e-11 Force max component initial, final = 0.523979 1.37373e-11 Final line search alpha, max atom move = 1 1.37373e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54374 | 0.54374 | 0.54374 | 0.0 | 82.83 Neigh | 0.031598 | 0.031598 | 0.031598 | 0.0 | 4.81 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 3.07 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.12 Other | | 0.06001 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962140 -330.41481 -330.41481 379.43413 339.87901 -161.58075 960.00413 -330.41481 0 962200 -330.42144 -330.42144 -10.456804 -4.4750679 -26.593133 -0.3022102 -330.42144 0 962300 -330.42164 -330.42164 -20.675887 -16.574041 -23.414979 -22.038643 -330.42164 0 962400 -330.42165 -330.42165 -1.609781 -3.0427482 -3.2272984 1.4407035 -330.42165 0 962500 -330.42165 -330.42165 -0.18640476 -0.20173079 -0.17465026 -0.18283323 -330.42165 0 962600 -330.42165 -330.42165 0.033788917 0.0056494632 0.021597695 0.074119594 -330.42165 0 962700 -330.42165 -330.42165 0.0020546014 0.0013590605 0.0028456701 0.0019590735 -330.42165 0 962800 -330.42165 -330.42165 3.9635991e-06 1.4744936e-05 3.3372652e-05 -3.6226791e-05 -330.42165 0 962900 -330.42165 -330.42165 -1.7366846e-08 8.0453952e-08 -1.6344457e-07 3.0890077e-08 -330.42165 0 962941 -330.42165 -330.42165 -1.9674725e-08 3.0877788e-08 -4.3388128e-08 -4.6513834e-08 -330.42165 0 Loop time of 0.865603 on 1 procs for 801 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 = -330.414806929 -330.421646193 -330.421646193 Force two-norm initial, final = 1.31902 9.82131e-11 Force max component initial, final = 1.18844 5.75661e-11 Final line search alpha, max atom move = 1 5.75661e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71996 | 0.71996 | 0.71996 | 0.0 | 83.17 Neigh | 0.05806 | 0.05806 | 0.05806 | 0.0 | 6.71 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 2.19 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.08 Other | | 0.06771 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962941 -330.33424 -330.33424 486.42698 294.71205 -115.40236 1279.9713 -330.33424 0 963000 -330.34531 -330.34531 -1.6834073 0.32710075 -0.16089758 -5.2164252 -330.34531 0 963100 -330.34551 -330.34551 2.4399816 3.5742932 2.8996181 0.84603357 -330.34551 0 963200 -330.34551 -330.34551 0.62759997 0.60349698 0.79201095 0.48729198 -330.34551 0 963300 -330.34551 -330.34551 -0.41601647 -0.45439963 -0.41804989 -0.3755999 -330.34551 0 963400 -330.34551 -330.34551 0.0015144993 0.0045518034 -0.00010834824 0.00010004267 -330.34551 0 963500 -330.34551 -330.34551 6.1699677e-08 -1.2356788e-05 5.2522963e-06 7.2895907e-06 -330.34551 0 963600 -330.34551 -330.34551 -3.7652195e-07 -3.5105942e-07 -6.4798488e-08 -7.1370793e-07 -330.34551 0 963700 -330.34551 -330.34551 3.4046041e-09 -1.2552943e-10 1.8232829e-09 8.5160589e-09 -330.34551 0 963777 -330.34551 -330.34551 1.2096681e-09 2.0405184e-09 2.3928568e-09 -8.0437089e-10 -330.34551 0 Loop time of 0.946376 on 1 procs for 836 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334236805 -330.345513635 -330.345513635 Force two-norm initial, final = 1.69214 4.72352e-12 Force max component initial, final = 1.58497 2.96474e-12 Final line search alpha, max atom move = 1 2.96474e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7357 | 0.7357 | 0.7357 | 0.0 | 77.74 Neigh | 0.084135 | 0.084135 | 0.084135 | 0.0 | 8.89 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 2.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.1046 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 963777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963777 -330.24092 -330.24092 524.36812 212.29407 -69.850567 1430.6609 -330.24092 0 963800 -330.25367 -330.25367 -7.2038206 -14.965215 -3.9609063 -2.6853403 -330.25367 0 963900 -330.25447 -330.25447 1.1223545 0.60322454 1.5408231 1.223016 -330.25447 0 964000 -330.25447 -330.25447 0.6183203 1.0744808 0.20234085 0.5781392 -330.25447 0 964100 -330.25447 -330.25447 0.40190968 0.41764144 0.069839746 0.71824784 -330.25447 0 964200 -330.25447 -330.25447 -0.14854689 0.087732032 -0.23283416 -0.30053855 -330.25447 0 964300 -330.25447 -330.25447 0.11926028 -0.27875997 0.29326165 0.34327917 -330.25447 0 964400 -330.25447 -330.25447 -0.24498123 -0.058405685 -0.28162204 -0.39491597 -330.25447 0 964500 -330.25447 -330.25447 -0.0054001873 -0.010347088 0.0050486431 -0.010902117 -330.25447 0 964600 -330.25447 -330.25447 9.5614617e-05 0.0010708809 0.00051671356 -0.0013007506 -330.25447 0 964700 -330.25447 -330.25447 7.3265462e-05 -3.6220902e-05 0.00020596208 5.0055207e-05 -330.25447 0 964800 -330.25447 -330.25447 7.2452266e-06 9.0125669e-06 4.3747945e-06 8.3483184e-06 -330.25447 0 964900 -330.25447 -330.25447 4.0764485e-09 5.4904034e-07 -3.3843457e-07 -1.9837643e-07 -330.25447 0 964917 -330.25447 -330.25447 -2.0187606e-09 -1.2911412e-09 -1.0216049e-09 -3.7435357e-09 -330.25447 0 Loop time of 1.34889 on 1 procs for 1140 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 = -330.240922023 -330.254473947 -330.254473947 Force two-norm initial, final = 1.86152 8.95909e-12 Force max component initial, final = 1.77216 4.6356e-12 Final line search alpha, max atom move = 1 4.6356e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.136 | 1.136 | 1.136 | 0.0 | 84.21 Neigh | 0.074812 | 0.074812 | 0.074812 | 0.0 | 5.55 Comm | 0.041834 | 0.041834 | 0.041834 | 0.0 | 3.10 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.08 Other | | 0.095 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 964917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964917 -330.14231 -330.14231 534.05605 141.08941 -27.124169 1488.2029 -330.14231 0 965000 -330.15641 -330.15641 -82.551847 -76.92487 -120.3207 -50.409973 -330.15641 0 965100 -330.15649 -330.15649 -6.0078396 -1.2298641 -10.004789 -6.7888661 -330.15649 0 965200 -330.15649 -330.15649 -1.6173643 -1.7555182 -2.1152952 -0.98127957 -330.15649 0 965300 -330.15649 -330.15649 -0.5265063 -1.198845 0.6104845 -0.99115837 -330.15649 0 965400 -330.15649 -330.15649 -0.00033741779 0.007584162 -0.0019383493 -0.006658066 -330.15649 0 965454 -330.15649 -330.15649 -3.0681762e-05 0.00087641615 0.0012238344 -0.0021922959 -330.15649 0 Loop time of 0.871785 on 1 procs for 537 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 = -330.142306728 -330.156494418 -330.156494418 Force two-norm initial, final = 1.92301 6.92647e-06 Force max component initial, final = 1.84411 2.7158e-06 Final line search alpha, max atom move = 1 2.7158e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67944 | 0.67944 | 0.67944 | 0.0 | 77.94 Neigh | 0.1087 | 0.1087 | 0.1087 | 0.0 | 12.47 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 1.66 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.06859 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 965454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965454 -330.04502 -330.04502 528.18037 92.544281 8.461204 1483.5356 -330.04502 0 965500 -330.05831 -330.05831 -35.655054 8.5701292 29.931554 -145.46685 -330.05831 0 965600 -330.05864 -330.05864 10.72596 -7.0194344 19.134177 20.063137 -330.05864 0 965700 -330.05864 -330.05864 0.017446233 0.023584921 -0.0015179674 0.030271745 -330.05864 0 965800 -330.05864 -330.05864 -0.057197804 -0.053875117 -0.048427659 -0.069290637 -330.05864 0 965900 -330.05864 -330.05864 -0.00017740038 -0.0034883813 0.0021634385 0.00079274163 -330.05864 0 965936 -330.05864 -330.05864 -0.0037434566 -0.0041630593 -0.0005932978 -0.0064740129 -330.05864 0 Loop time of 0.633627 on 1 procs for 482 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 = -330.045020431 -330.058643847 -330.058643847 Force two-norm initial, final = 1.91117 9.65816e-06 Force max component initial, final = 1.83903 8.02347e-06 Final line search alpha, max atom move = 1 8.02347e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44282 | 0.44282 | 0.44282 | 0.0 | 69.89 Neigh | 0.10615 | 0.10615 | 0.10615 | 0.0 | 16.75 Comm | 0.025193 | 0.025193 | 0.025193 | 0.0 | 3.98 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.07 Other | | 0.05891 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 965936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965936 -329.95405 -329.95405 503.3828 55.756539 30.937187 1423.4547 -329.95405 0 966000 -329.96604 -329.96604 1.4093648 -16.15836 56.724595 -36.33814 -329.96604 0 966100 -329.96619 -329.96619 -0.16280524 0.11335106 -0.34406197 -0.25770482 -329.96619 0 966200 -329.96619 -329.96619 0.16007553 2.3780189 -0.46973625 -1.428056 -329.96619 0 966300 -329.96619 -329.96619 0.26879108 0.13769842 0.2021119 0.46656291 -329.96619 0 966400 -329.96619 -329.96619 0.00061923661 0.0099457918 -0.007828329 -0.00025975295 -329.96619 0 966404 -329.96619 -329.96619 0.01491425 0.014588684 0.013711174 0.016442893 -329.96619 0 Loop time of 0.583947 on 1 procs for 468 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 = -329.954054254 -329.966192408 -329.966192408 Force two-norm initial, final = 1.83089 3.22397e-05 Force max component initial, final = 1.76526 2.03874e-05 Final line search alpha, max atom move = 1 2.03874e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47811 | 0.47811 | 0.47811 | 0.0 | 81.87 Neigh | 0.037402 | 0.037402 | 0.037402 | 0.0 | 6.41 Comm | 0.01467 | 0.01467 | 0.01467 | 0.0 | 2.51 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.09 Other | | 0.05313 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 966404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966404 -329.87207 -329.87207 457.20249 18.147224 39.098015 1314.3622 -329.87207 0 966500 -329.88212 -329.88212 -64.233682 -57.859899 -85.88082 -48.960328 -329.88212 0 966600 -329.88214 -329.88214 0.14428213 -0.78788343 0.86136407 0.35936576 -329.88214 0 966700 -329.88214 -329.88214 0.37975249 0.55414167 0.32005501 0.26506079 -329.88214 0 966800 -329.88214 -329.88214 -0.10903931 -0.070141379 -0.15321845 -0.10375812 -329.88214 0 966900 -329.88214 -329.88214 -0.0012448919 -0.0016191378 -0.0013194507 -0.00079608713 -329.88214 0 967000 -329.88214 -329.88214 -0.0014296249 -0.0012052555 -0.00087333088 -0.0022102884 -329.88214 0 967100 -329.88214 -329.88214 -1.8313321e-05 -9.1056606e-06 -1.4400538e-05 -3.1433766e-05 -329.88214 0 967200 -329.88214 -329.88214 -2.9642162e-08 1.1012465e-07 -6.350392e-07 4.3598806e-07 -329.88214 0 967295 -329.88214 -329.88214 2.7365808e-09 3.3770602e-09 1.860761e-09 2.9719211e-09 -329.88214 0 Loop time of 0.903572 on 1 procs for 891 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 = -329.872070896 -329.882144301 -329.882144301 Force two-norm initial, final = 1.6889 7.09917e-12 Force max component initial, final = 1.63061 4.1919e-12 Final line search alpha, max atom move = 1 4.1919e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76504 | 0.76504 | 0.76504 | 0.0 | 84.67 Neigh | 0.041018 | 0.041018 | 0.041018 | 0.0 | 4.54 Comm | 0.023913 | 0.023913 | 0.023913 | 0.0 | 2.65 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.11 Other | | 0.07245 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967295 -329.89231 -329.89231 -52.155039 -19.610385 23.12222 -159.97695 -329.89231 0 967300 -329.89241 -329.89241 -16.670486 76.04671 -117.32113 -8.7370364 -329.89241 0 967400 -329.89246 -329.89246 0.79111958 0.77865327 1.1371052 0.45760031 -329.89246 0 967500 -329.89246 -329.89246 0.49777935 0.14714916 1.7470022 -0.4008133 -329.89246 0 967600 -329.89246 -329.89246 0.54213854 0.56263464 0.16368592 0.90009507 -329.89246 0 967700 -329.89246 -329.89246 -0.0050562442 0.030598507 -0.05963897 0.013871731 -329.89246 0 967800 -329.89246 -329.89246 6.8680525e-06 0.00016543452 0.00012439565 -0.00026922601 -329.89246 0 967900 -329.89246 -329.89246 2.1834423e-07 -8.2960587e-07 -3.4188398e-06 4.9034784e-06 -329.89246 0 967915 -329.89246 -329.89246 1.0955863e-06 -1.1346923e-05 -7.981536e-06 2.2615218e-05 -329.89246 0 Loop time of 0.514416 on 1 procs for 620 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 = -329.892310587 -329.892463609 -329.892463609 Force two-norm initial, final = 0.208051 3.3192e-08 Force max component initial, final = 0.198541 2.80676e-08 Final line search alpha, max atom move = 1 2.80676e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43744 | 0.43744 | 0.43744 | 0.0 | 85.04 Neigh | 0.0096052 | 0.0096052 | 0.0096052 | 0.0 | 1.87 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 2.98 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.05127 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 967915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967915 -329.81024 -329.81024 397.30428 -20.03097 44.255394 1167.6884 -329.81024 0 968000 -329.81805 -329.81805 18.308796 18.24792 36.861885 -0.1834175 -329.81805 0 968100 -329.81808 -329.81808 -1.9390547 -1.9024581 0.30003977 -4.2147458 -329.81808 0 968200 -329.81808 -329.81808 -0.49638097 -0.14954597 -1.2193133 -0.12028362 -329.81808 0 968300 -329.81808 -329.81808 -0.2674646 -0.56721975 0.32089887 -0.55607291 -329.81808 0 968400 -329.81808 -329.81808 0.0094957916 -0.16359462 0.21068651 -0.018604517 -329.81808 0 968500 -329.81808 -329.81808 0.16336887 0.14609792 0.37406914 -0.030060449 -329.81808 0 968600 -329.81808 -329.81808 0.041958862 0.01734778 0.099696451 0.0088323549 -329.81808 0 968700 -329.81808 -329.81808 0.00012515467 -0.00019566632 0.00069033318 -0.00011920287 -329.81808 0 968800 -329.81808 -329.81808 9.4272838e-08 7.165445e-07 -3.7443266e-06 3.3106006e-06 -329.81808 0 968831 -329.81808 -329.81808 -1.9042186e-05 -2.7859282e-05 -1.1223185e-05 -1.8044089e-05 -329.81808 0 Loop time of 1.05903 on 1 procs for 916 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 = -329.810239708 -329.818079768 -329.818079768 Force two-norm initial, final = 1.5003 4.35951e-08 Force max component initial, final = 1.44911 3.45906e-08 Final line search alpha, max atom move = 1 3.45906e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9058 | 0.9058 | 0.9058 | 0.0 | 85.53 Neigh | 0.039228 | 0.039228 | 0.039228 | 0.0 | 3.70 Comm | 0.032497 | 0.032497 | 0.032497 | 0.0 | 3.07 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.09 Other | | 0.08042 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 968831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968831 -329.74782 -329.74782 332.97541 -47.213775 38.38935 1007.7507 -329.74782 0 968900 -329.75349 -329.75349 3.7415521 -5.6592515 8.7137413 8.1701666 -329.75349 0 969000 -329.75359 -329.75359 -1.410722 -3.7063693 -1.0260015 0.50020491 -329.75359 0 969100 -329.75359 -329.75359 0.0023145685 0.0030472707 0.01382864 -0.0099322047 -329.75359 0 969128 -329.75359 -329.75359 0.045426759 0.076142207 0.057447508 0.0026905622 -329.75359 0 Loop time of 0.493643 on 1 procs for 297 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 = -329.747822972 -329.753589894 -329.753589894 Force two-norm initial, final = 1.2956 0.000121059 Force max component initial, final = 1.25103 9.45642e-05 Final line search alpha, max atom move = 1 9.45642e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 77.24 Neigh | 0.054636 | 0.054636 | 0.054636 | 0.0 | 11.07 Comm | 0.02043 | 0.02043 | 0.02043 | 0.0 | 4.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.06 Other | | 0.03697 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 969128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969128 -329.69503 -329.69503 268.83295 -61.086894 29.832816 837.75294 -329.69503 0 969200 -329.69896 -329.69896 2.777502 9.6035265 -22.982482 21.711462 -329.69896 0 969300 -329.699 -329.699 0.64330867 1.7394828 0.0099470358 0.18049622 -329.699 0 969400 -329.699 -329.699 0.30165992 0.18962748 0.1367787 0.57857359 -329.699 0 969500 -329.699 -329.699 0.038546892 0.06595107 0.065550258 -0.015860651 -329.699 0 969600 -329.699 -329.699 -0.021438224 0.12063962 -0.048455182 -0.13649911 -329.699 0 969700 -329.699 -329.699 -0.0017029369 -0.019096684 -0.049435581 0.063423453 -329.699 0 969800 -329.699 -329.699 0.048176387 0.035194005 0.072934115 0.036401041 -329.699 0 969900 -329.699 -329.699 0.0024179016 0.011036948 0.024072809 -0.027856052 -329.699 0 969992 -329.699 -329.699 4.1419562e-05 -1.4856783e-05 8.338249e-05 5.573298e-05 -329.699 0 Loop time of 0.937556 on 1 procs for 864 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 = -329.695034313 -329.698999058 -329.698999058 Force two-norm initial, final = 1.07837 1.3987e-07 Force max component initial, final = 1.04028 1.0356e-07 Final line search alpha, max atom move = 1 1.0356e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75902 | 0.75902 | 0.75902 | 0.0 | 80.96 Neigh | 0.068999 | 0.068999 | 0.068999 | 0.0 | 7.36 Comm | 0.04624 | 0.04624 | 0.04624 | 0.0 | 4.93 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.09 Other | | 0.06231 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 969992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969992 -329.65186 -329.65186 209.2898 -57.582806 20.020098 665.4321 -329.65186 0 970000 -329.65359 -329.65359 117.23319 27.42789 236.43989 87.831797 -329.65359 0 970100 -329.65434 -329.65434 2.0557718 6.3191522 -4.26099 4.1091534 -329.65434 0 970200 -329.65436 -329.65436 1.0137563 2.1992593 2.1366011 -1.2945914 -329.65436 0 970300 -329.65436 -329.65436 0.050872153 0.27319094 -0.28882882 0.16825434 -329.65436 0 970395 -329.65436 -329.65436 -0.0038565268 0.0028575743 0.045809516 -0.06023667 -329.65436 0 Loop time of 0.452314 on 1 procs for 403 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 = -329.651857661 -329.654364387 -329.654364387 Force two-norm initial, final = 0.857276 0.000101685 Force max component initial, final = 0.826493 7.4811e-05 Final line search alpha, max atom move = 1 7.4811e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38256 | 0.38256 | 0.38256 | 0.0 | 84.58 Neigh | 0.028159 | 0.028159 | 0.028159 | 0.0 | 6.23 Comm | 0.010928 | 0.010928 | 0.010928 | 0.0 | 2.42 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.09 Other | | 0.03017 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 970395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970395 -329.61861 -329.61861 157.30375 -34.778491 10.775405 495.91433 -329.61861 0 970400 -329.61952 -329.61952 -89.371851 -89.712122 -228.52442 50.120986 -329.61952 0 970500 -329.62001 -329.62001 -3.3275499 -0.80584144 -8.9225259 -0.25428245 -329.62001 0 970600 -329.62002 -329.62002 -0.20497398 -0.76278224 0.13666284 0.011197462 -329.62002 0 970700 -329.62002 -329.62002 -0.15497396 -0.16922193 -0.86053749 0.56483756 -329.62002 0 970800 -329.62002 -329.62002 0.64818968 0.38052182 0.85525782 0.70878941 -329.62002 0 970900 -329.62002 -329.62002 -0.20639765 -0.39215276 -0.16532224 -0.061717942 -329.62002 0 971000 -329.62002 -329.62002 -0.039419487 -0.067123495 0.061646062 -0.11278103 -329.62002 0 971100 -329.62002 -329.62002 -0.12625599 -0.12625274 -0.1262 -0.12631523 -329.62002 0 971200 -329.62002 -329.62002 -8.6618032e-05 -0.0021938135 0.0023088289 -0.0003748695 -329.62002 0 971300 -329.62002 -329.62002 -3.0274354e-07 3.7551947e-06 -4.711207e-06 4.7781734e-08 -329.62002 0 971400 -329.62002 -329.62002 -5.1198139e-08 -4.8684531e-07 1.6751774e-07 1.6573315e-07 -329.62002 0 971487 -329.62002 -329.62002 1.5710539e-08 5.2727663e-08 2.5853748e-09 -8.1814205e-09 -329.62002 0 Loop time of 1.12004 on 1 procs for 1092 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 = -329.618614419 -329.620021485 -329.620021485 Force two-norm initial, final = 0.638107 7.07771e-11 Force max component initial, final = 0.616057 6.55145e-11 Final line search alpha, max atom move = 1 6.55145e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96222 | 0.96222 | 0.96222 | 0.0 | 85.91 Neigh | 0.02996 | 0.02996 | 0.02996 | 0.0 | 2.67 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 2.35 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.10 Other | | 0.1003 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971487 -329.59602 -329.59602 110.10264 -2.9948945 3.6315171 329.67129 -329.59602 0 971500 -329.59658 -329.59658 2.9969412 5.0014122 -3.7168187 7.7062302 -329.59658 0 971600 -329.59665 -329.59665 0.025754335 0.20199369 -0.51076338 0.38603269 -329.59665 0 971700 -329.59665 -329.59665 0.3003017 0.38412935 0.32099911 0.19577665 -329.59665 0 971800 -329.59665 -329.59665 0.68365911 1.2080043 0.060682296 0.78229076 -329.59665 0 971900 -329.59665 -329.59665 0.053876538 0.030505974 0.083974693 0.047148948 -329.59665 0 972000 -329.59665 -329.59665 0.0029744201 0.0054184243 0.00066608471 0.0028387511 -329.59665 0 972100 -329.59665 -329.59665 4.4929094e-05 3.6786646e-05 4.8702998e-05 4.9297638e-05 -329.59665 0 972200 -329.59665 -329.59665 2.1497043e-07 2.3849178e-07 1.9685802e-07 2.0956149e-07 -329.59665 0 972300 -329.59665 -329.59665 -8.995072e-09 -1.0069379e-08 1.3417891e-08 -3.0333727e-08 -329.59665 0 972304 -329.59665 -329.59665 -5.5142498e-08 -8.0240749e-08 -1.0236536e-07 1.7178611e-08 -329.59665 0 Loop time of 0.739262 on 1 procs for 817 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 = -329.596016151 -329.596653104 -329.596653104 Force two-norm initial, final = 0.423391 1.64656e-10 Force max component initial, final = 0.409596 1.27196e-10 Final line search alpha, max atom move = 1 1.27196e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63573 | 0.63573 | 0.63573 | 0.0 | 85.99 Neigh | 0.015849 | 0.015849 | 0.015849 | 0.0 | 2.14 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 2.83 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.11 Other | | 0.06579 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 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 : 972304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972304 -329.58489 -329.58489 57.905727 12.467181 -0.052143392 161.30214 -329.58489 0 972400 -329.58506 -329.58506 -0.34446033 0.37393863 -0.27784519 -1.1294744 -329.58506 0 972500 -329.58506 -329.58506 -1.2184949 -0.47308285 -1.4053927 -1.7770091 -329.58506 0 972600 -329.58506 -329.58506 0.024185049 0.022782316 0.022112108 0.027660723 -329.58506 0 972640 -329.58506 -329.58506 0.00034185315 -0.0017121726 0.0025397777 0.00019795436 -329.58506 0 Loop time of 0.278004 on 1 procs for 336 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.584891563 -329.585057556 -329.585057556 Force two-norm initial, final = 0.208232 4.82686e-06 Force max component initial, final = 0.200428 3.15604e-06 Final line search alpha, max atom move = 1 3.15604e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23059 | 0.23059 | 0.23059 | 0.0 | 82.94 Neigh | 0.01212 | 0.01212 | 0.01212 | 0.0 | 4.36 Comm | 0.0085788 | 0.0085788 | 0.0085788 | 0.0 | 3.09 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.12 Other | | 0.02633 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 972640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972640 -329.58569 -329.58569 -4.0310314 -0.15367346 -1.2416946 -10.697726 -329.58569 0 972700 -329.58571 -329.58571 0.0052190268 -0.044358288 -0.12269281 0.18270818 -329.58571 0 972800 -329.58571 -329.58571 0.019887371 0.14735911 0.025102945 -0.11279994 -329.58571 0 972900 -329.58571 -329.58571 0.016882368 0.11087708 -0.022339905 -0.037890072 -329.58571 0 973000 -329.58571 -329.58571 -0.24601545 -0.067327906 -0.16994024 -0.50077821 -329.58571 0 973100 -329.58571 -329.58571 0.0042200345 0.040085142 -0.041971986 0.014546947 -329.58571 0 973200 -329.58571 -329.58571 3.6983661e-06 7.0296717e-06 1.9321423e-05 -1.5255996e-05 -329.58571 0 973300 -329.58571 -329.58571 -6.2234842e-08 -2.1481293e-06 -3.284354e-06 5.2457788e-06 -329.58571 0 973400 -329.58571 -329.58571 8.1735661e-08 3.2062438e-08 2.1441652e-07 -1.2719767e-09 -329.58571 0 973439 -329.58571 -329.58571 7.0313716e-09 9.2798453e-09 6.9749846e-09 4.8392848e-09 -329.58571 0 Loop time of 0.633668 on 1 procs for 799 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 = -329.585692632 -329.58570668 -329.58570668 Force two-norm initial, final = 0.0206199 1.71008e-11 Force max component initial, final = 0.0132933 1.15314e-11 Final line search alpha, max atom move = 1 1.15314e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55158 | 0.55158 | 0.55158 | 0.0 | 87.04 Neigh | 0.0046134 | 0.0046134 | 0.0046134 | 0.0 | 0.73 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 2.80 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.12 Other | | 0.05879 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 973439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973439 -329.59838 -329.59838 -63.522276 -11.45938 -2.5145799 -176.59287 -329.59838 0 973500 -329.59858 -329.59858 -3.1450746 -0.056538917 -3.6976566 -5.6810284 -329.59858 0 973600 -329.59858 -329.59858 -0.071841819 -0.12997342 0.12294333 -0.20849537 -329.59858 0 973700 -329.59859 -329.59859 -0.15948262 -0.13863293 0.12218924 -0.46200418 -329.59859 0 973800 -329.59859 -329.59859 -0.00057088657 -0.056973254 0.1442535 -0.08899291 -329.59859 0 973871 -329.59859 -329.59859 0.013081076 0.0039935339 0.020290024 0.014959671 -329.59859 0 Loop time of 0.641655 on 1 procs for 432 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.598384907 -329.59858509 -329.59858509 Force two-norm initial, final = 0.227538 3.44434e-05 Force max component initial, final = 0.219439 2.52112e-05 Final line search alpha, max atom move = 1 2.52112e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56346 | 0.56346 | 0.56346 | 0.0 | 87.81 Neigh | 0.012122 | 0.012122 | 0.012122 | 0.0 | 1.89 Comm | 0.011396 | 0.011396 | 0.011396 | 0.0 | 1.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.08 Other | | 0.05407 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973871 -329.62252 -329.62252 -110.06581 4.9776845 -6.2649265 -328.91019 -329.62252 0 973900 -329.62316 -329.62316 0.36672424 1.0193803 -1.9040488 1.9848412 -329.62316 0 974000 -329.62319 -329.62319 -2.7763319 -1.0251454 -3.3120764 -3.9917741 -329.62319 0 974100 -329.62319 -329.62319 -1.6726518 -1.6503386 -1.4316149 -1.9360021 -329.62319 0 974200 -329.62319 -329.62319 -1.6589477 -1.515659 -0.82271961 -2.6384644 -329.62319 0 974300 -329.6232 -329.6232 -0.077335473 -0.17615725 0.13200885 -0.18785802 -329.6232 0 974400 -329.6232 -329.6232 0.01018405 -0.09969288 -0.068100514 0.19834555 -329.6232 0 974500 -329.6232 -329.6232 0.0094169975 0.014071062 0.0056081809 0.0085717497 -329.6232 0 974600 -329.6232 -329.6232 -0.004486265 -0.0033956514 -0.0020571864 -0.0080059571 -329.6232 0 974700 -329.6232 -329.6232 -6.4121881e-06 -6.4972866e-06 -6.3011009e-06 -6.4381768e-06 -329.6232 0 974774 -329.6232 -329.6232 -4.9409268e-08 -1.1542604e-07 -3.2837911e-09 -2.9517974e-08 -329.6232 0 Loop time of 0.875588 on 1 procs for 903 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 = -329.622516129 -329.623195043 -329.623195043 Force two-norm initial, final = 0.422514 1.4875e-10 Force max component initial, final = 0.408687 1.43405e-10 Final line search alpha, max atom move = 1 1.43405e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75048 | 0.75048 | 0.75048 | 0.0 | 85.71 Neigh | 0.021398 | 0.021398 | 0.021398 | 0.0 | 2.44 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 2.75 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.12 Other | | 0.07843 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 974774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974774 -329.65736 -329.65736 -150.59217 34.546642 -13.176551 -473.14661 -329.65736 0 974800 -329.6587 -329.6587 5.975983 13.641749 18.81572 -14.52952 -329.6587 0 974900 -329.65878 -329.65878 1.1280757 1.4376241 1.3328829 0.61372013 -329.65878 0 975000 -329.65878 -329.65878 -0.29543237 0.4681958 -0.32753683 -1.0269561 -329.65878 0 975100 -329.65878 -329.65878 -0.46819794 -0.94352543 -0.46540048 0.0043320862 -329.65878 0 975200 -329.65878 -329.65878 0.024215622 0.18098792 -0.34434317 0.23600211 -329.65878 0 975280 -329.65878 -329.65878 -0.025180458 0.023209182 -0.017321691 -0.081428867 -329.65878 0 Loop time of 0.540654 on 1 procs for 506 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 = -329.657355279 -329.65878026 -329.65878026 Force two-norm initial, final = 0.609172 0.000155864 Force max component initial, final = 0.587847 0.000101174 Final line search alpha, max atom move = 1 0.000101174 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45174 | 0.45174 | 0.45174 | 0.0 | 83.55 Neigh | 0.030909 | 0.030909 | 0.030909 | 0.0 | 5.72 Comm | 0.01457 | 0.01457 | 0.01457 | 0.0 | 2.69 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.04284 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975280 -329.70236 -329.70236 -195.66272 52.499333 -21.825986 -617.6615 -329.70236 0 975300 -329.70466 -329.70466 -10.317002 -0.038295134 -29.58797 -1.3247397 -329.70466 0 975400 -329.70483 -329.70483 -2.6628619 -3.0474297 -2.1629833 -2.7781728 -329.70483 0 975500 -329.70483 -329.70483 0.62191883 -0.11032012 -0.58396645 2.5600431 -329.70483 0 975600 -329.70483 -329.70483 0.96919842 1.8117971 0.28182587 0.81397233 -329.70483 0 975700 -329.70483 -329.70483 -0.0072544021 -0.039002634 -0.014362377 0.031601805 -329.70483 0 975800 -329.70483 -329.70483 -1.6368869e-05 9.2966291e-05 0.00042364426 -0.00056571716 -329.70483 0 975900 -329.70483 -329.70483 1.0283926e-05 2.6889368e-05 -1.6840466e-06 5.6464561e-06 -329.70483 0 976000 -329.70483 -329.70483 4.912965e-08 1.0187954e-06 -4.3675659e-09 -8.6703886e-07 -329.70483 0 976098 -329.70483 -329.70483 -1.5550715e-08 -2.2196057e-08 2.0317407e-08 -4.4773497e-08 -329.70483 0 Loop time of 0.811081 on 1 procs for 818 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 = -329.702356412 -329.704833051 -329.704833051 Force two-norm initial, final = 0.795815 6.81902e-11 Force max component initial, final = 0.767285 5.56236e-11 Final line search alpha, max atom move = 1 5.56236e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68352 | 0.68352 | 0.68352 | 0.0 | 84.27 Neigh | 0.034257 | 0.034257 | 0.034257 | 0.0 | 4.22 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 2.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.11 Other | | 0.06971 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 976098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976098 -329.75749 -329.75749 -248.13378 50.456243 -30.395103 -764.46248 -329.75749 0 976100 -329.75785 -329.75785 -59.173585 -87.850588 -96.910921 7.2407542 -329.75785 0 976200 -329.76135 -329.76135 -3.2802073 2.2287983 -3.7036225 -8.3657978 -329.76135 0 976300 -329.76135 -329.76135 -0.30671399 0.35578649 -0.1116585 -1.16427 -329.76135 0 976400 -329.76135 -329.76135 0.36680532 0.15933459 0.45133069 0.48975067 -329.76135 0 976500 -329.76135 -329.76135 -0.0223569 -0.038761437 -0.093352076 0.065042814 -329.76135 0 976600 -329.76135 -329.76135 -0.011062466 0.024486503 -0.0428552 -0.014818702 -329.76135 0 976696 -329.76135 -329.76135 -0.02706099 0.0175667 -0.016813636 -0.081936036 -329.76135 0 Loop time of 0.532965 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.757489599 -329.76135447 -329.76135447 Force two-norm initial, final = 0.983326 0.00010795 Force max component initial, final = 0.949469 0.000101775 Final line search alpha, max atom move = 1 0.000101775 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43309 | 0.43309 | 0.43309 | 0.0 | 81.26 Neigh | 0.032473 | 0.032473 | 0.032473 | 0.0 | 6.09 Comm | 0.016795 | 0.016795 | 0.016795 | 0.0 | 3.15 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.12 Other | | 0.04986 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976696 -329.82319 -329.82319 -304.38425 32.543173 -37.347149 -908.34877 -329.82319 0 976700 -329.82495 -329.82495 -780.48036 -1260.5395 -929.48346 -151.41813 -329.82495 0 976800 -329.82875 -329.82875 -4.4838207 -1.7417297 -7.6212676 -4.0884649 -329.82875 0 976900 -329.82877 -329.82877 -0.13090121 -0.21319545 -0.20049151 0.020983319 -329.82877 0 977000 -329.82877 -329.82877 -0.34321277 -0.4276542 -0.41657877 -0.18540534 -329.82877 0 977100 -329.82877 -329.82877 -0.015198418 -0.01358475 -0.011142919 -0.020867584 -329.82877 0 977200 -329.82877 -329.82877 -2.4161949e-06 -6.2104668e-07 -1.5100023e-06 -5.1175356e-06 -329.82877 0 977300 -329.82877 -329.82877 5.0540198e-08 4.2851799e-08 5.75808e-08 5.1187995e-08 -329.82877 0 977366 -329.82877 -329.82877 5.7402814e-08 4.1776591e-08 1.0239435e-07 2.8037505e-08 -329.82877 0 Loop time of 0.673491 on 1 procs for 670 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 = -329.823190908 -329.828768399 -329.828768399 Force two-norm initial, final = 1.16638 1.42419e-10 Force max component initial, final = 1.12791 1.2711e-10 Final line search alpha, max atom move = 1 1.2711e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55366 | 0.55366 | 0.55366 | 0.0 | 82.21 Neigh | 0.045242 | 0.045242 | 0.045242 | 0.0 | 6.72 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.11 Other | | 0.05456 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977366 -329.90001 -329.90001 -356.94523 5.858937 -41.234241 -1035.4604 -329.90001 0 977400 -329.90712 -329.90712 -17.720054 -8.597411 1.5420019 -46.104753 -329.90712 0 977500 -329.90746 -329.90746 10.923685 14.493495 5.5381813 12.73938 -329.90746 0 977600 -329.90747 -329.90747 0.55870942 0.60740318 0.47878409 0.58994099 -329.90747 0 977700 -329.90747 -329.90747 0.60055197 0.35573928 1.0547835 0.39113309 -329.90747 0 977800 -329.90747 -329.90747 0.097201855 0.0607516 0.11239018 0.11846378 -329.90747 0 977900 -329.90747 -329.90747 -2.4681632e-05 -7.5387581e-05 -2.3672951e-05 2.5015636e-05 -329.90747 0 978000 -329.90747 -329.90747 -1.6299168e-06 5.4548489e-06 -5.6273691e-06 -4.7172302e-06 -329.90747 0 978068 -329.90747 -329.90747 -1.5697564e-06 -2.9596305e-06 -6.3170945e-07 -1.1179292e-06 -329.90747 0 Loop time of 1.10014 on 1 procs for 702 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900013329 -329.907474795 -329.907474795 Force two-norm initial, final = 1.32897 4.37509e-09 Force max component initial, final = 1.28536 3.67208e-09 Final line search alpha, max atom move = 1 3.67208e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96908 | 0.96908 | 0.96908 | 0.0 | 88.09 Neigh | 0.041173 | 0.041173 | 0.041173 | 0.0 | 3.74 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 1.69 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.07 Other | | 0.07042 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 978068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978068 -329.98775 -329.98775 -395.28136 -19.491185 -39.211391 -1127.1415 -329.98775 0 978100 -329.99648 -329.99648 -7.8602685 2.6799622 -25.694652 -0.5661154 -329.99648 0 978200 -329.99693 -329.99693 -0.11574511 1.6147309 -1.7568701 -0.20509612 -329.99693 0 978300 -329.99695 -329.99695 1.3921698 -0.69121748 2.2126571 2.6550698 -329.99695 0 978400 -329.99695 -329.99695 -0.073413821 -0.42525762 0.12433186 0.080684291 -329.99695 0 978500 -329.99695 -329.99695 0.036113033 0.041656243 0.029186198 0.037496659 -329.99695 0 978600 -329.99695 -329.99695 -0.012595928 -0.019196487 -0.016743369 -0.001847928 -329.99695 0 978700 -329.99695 -329.99695 0.00039763762 0.0087650072 -0.0012849489 -0.0062871454 -329.99695 0 978800 -329.99695 -329.99695 2.0789298e-06 -1.8607861e-05 2.125941e-05 3.5852403e-06 -329.99695 0 978900 -329.99695 -329.99695 9.3060198e-09 7.8016768e-08 -7.5383259e-08 2.5284549e-08 -329.99695 0 979000 -329.99695 -329.99695 -4.0319686e-09 1.5914708e-08 1.6628425e-09 -2.9673457e-08 -329.99695 0 979036 -329.99695 -329.99695 -1.9284113e-09 7.2456315e-11 -5.6982783e-09 -1.5941173e-10 -329.99695 0 Loop time of 0.830218 on 1 procs for 968 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.98775102 -329.996954453 -329.996954453 Force two-norm initial, final = 1.44789 1.12372e-11 Force max component initial, final = 1.39869 7.06862e-12 Final line search alpha, max atom move = 1 7.06862e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68522 | 0.68522 | 0.68522 | 0.0 | 82.54 Neigh | 0.040773 | 0.040773 | 0.040773 | 0.0 | 4.91 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 3.08 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.12 Other | | 0.07744 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 104 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 : 979036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979036 -330.08434 -330.08434 -413.58459 -40.223571 -28.498372 -1172.0318 -330.08434 0 979100 -330.09464 -330.09464 24.960369 54.493022 10.555447 9.832639 -330.09464 0 979200 -330.09483 -330.09483 5.9473491 -6.6864256 19.888385 4.6400882 -330.09483 0 979300 -330.09483 -330.09483 -0.2389358 -0.43229621 0.70226933 -0.98678053 -330.09483 0 979400 -330.09483 -330.09483 -0.15946898 -0.49490184 0.043753102 -0.027258221 -330.09483 0 979500 -330.09483 -330.09483 -0.26772288 -0.19854432 -0.45163267 -0.15299167 -330.09483 0 979600 -330.09483 -330.09483 -0.020415555 -0.034803231 -0.021237661 -0.0052057728 -330.09483 0 979700 -330.09483 -330.09483 -0.013569656 -0.012249557 -0.016757964 -0.011701448 -330.09483 0 979800 -330.09483 -330.09483 -6.5262655e-05 1.236877e-05 -0.00016482297 -4.3333766e-05 -330.09483 0 979900 -330.09483 -330.09483 5.5682917e-07 1.1010279e-06 8.5992038e-08 4.8346762e-07 -330.09483 0 979966 -330.09483 -330.09483 -2.2316071e-09 -5.977165e-09 -7.8326975e-09 7.1150413e-09 -330.09483 0 Loop time of 0.926653 on 1 procs for 930 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084336439 -330.094831632 -330.094831632 Force two-norm initial, final = 1.50806 1.62549e-11 Force max component initial, final = 1.45386 9.71265e-12 Final line search alpha, max atom move = 1 9.71265e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78709 | 0.78709 | 0.78709 | 0.0 | 84.94 Neigh | 0.039611 | 0.039611 | 0.039611 | 0.0 | 4.27 Comm | 0.024593 | 0.024593 | 0.024593 | 0.0 | 2.65 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.10 Other | | 0.07421 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 979966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979966 -330.18553 -330.18553 -414.28171 -64.545069 -8.7222294 -1169.5778 -330.18553 0 980000 -330.19626 -330.19626 -21.673469 41.790501 6.0875049 -112.89841 -330.19626 0 980100 -330.19665 -330.19665 4.8625842 -1.6572857 10.865223 5.3798155 -330.19665 0 980200 -330.19667 -330.19667 -0.9993797 -2.3093745 -0.67183971 -0.016924849 -330.19667 0 980300 -330.19667 -330.19667 -0.014881328 -0.0033518146 0.79057663 -0.8318688 -330.19667 0 980400 -330.19667 -330.19667 0.0022031031 0.0050490796 0.0096195197 -0.0080592901 -330.19667 0 980500 -330.19667 -330.19667 0.00086778546 0.0028357969 -8.4141465e-05 -0.000148299 -330.19667 0 980600 -330.19667 -330.19667 0.00014084403 0.0001240601 0.00012309529 0.0001753767 -330.19667 0 980700 -330.19667 -330.19667 1.1354867e-07 7.4594681e-07 -6.5753684e-07 2.5223606e-07 -330.19667 0 980796 -330.19667 -330.19667 2.9277229e-08 5.6576705e-08 9.9525715e-09 2.1302411e-08 -330.19667 0 Loop time of 0.788175 on 1 procs for 830 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 = -330.18553086 -330.196670832 -330.196670832 Force two-norm initial, final = 1.50843 7.60792e-11 Force max component initial, final = 1.45029 7.01154e-11 Final line search alpha, max atom move = 1 7.01154e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63407 | 0.63407 | 0.63407 | 0.0 | 80.45 Neigh | 0.049651 | 0.049651 | 0.049651 | 0.0 | 6.30 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 2.86 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.08096 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 980796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980796 -330.28528 -330.28528 -396.11679 -96.048298 21.36492 -1113.667 -330.28528 0 980800 -330.28891 -330.28891 -1078.6219 -1377.0295 -1768.2604 -90.575888 -330.28891 0 980900 -330.29614 -330.29614 16.940041 8.2574536 20.268082 22.294588 -330.29614 0 981000 -330.29616 -330.29616 -0.10075288 0.17601172 1.2866136 -1.7648839 -330.29616 0 981100 -330.29616 -330.29616 -0.60415756 -0.25295322 -0.80271117 -0.75680827 -330.29616 0 981200 -330.29616 -330.29616 -0.0070802438 0.0079857688 -0.0092701914 -0.019956309 -330.29616 0 981300 -330.29616 -330.29616 2.3391028e-05 -0.0014651963 -0.00075294707 0.0022883164 -330.29616 0 981400 -330.29616 -330.29616 6.6732728e-05 0.00012054912 0.00010566373 -2.6014665e-05 -330.29616 0 981500 -330.29616 -330.29616 1.6358983e-06 -1.473439e-05 7.5672607e-05 -5.6030522e-05 -330.29616 0 981600 -330.29616 -330.29616 6.0325501e-08 6.3987569e-08 4.9997388e-08 6.6991547e-08 -330.29616 0 981665 -330.29616 -330.29616 2.9105021e-09 1.5623658e-08 -1.3938116e-10 -6.7527709e-09 -330.29616 0 Loop time of 0.839548 on 1 procs for 869 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 = -330.285284325 -330.296160708 -330.296160708 Force two-norm initial, final = 1.44175 2.22615e-11 Force max component initial, final = 1.38047 1.93562e-11 Final line search alpha, max atom move = 1 1.93562e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70861 | 0.70861 | 0.70861 | 0.0 | 84.40 Neigh | 0.032641 | 0.032641 | 0.032641 | 0.0 | 3.89 Comm | 0.023543 | 0.023543 | 0.023543 | 0.0 | 2.80 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.11 Other | | 0.07366 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 981665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981665 -330.37597 -330.37597 -353.2787 -132.65015 60.147485 -987.33343 -330.37597 0 981700 -330.38499 -330.38499 5.707319 59.370026 -14.012019 -28.23605 -330.38499 0 981800 -330.38535 -330.38535 -0.10642171 11.2741 -4.0543314 -7.5390333 -330.38535 0 981900 -330.38535 -330.38535 -1.0639822 -0.261954 -0.58616559 -2.343827 -330.38535 0 982000 -330.38535 -330.38535 0.33243344 0.77291943 -0.17490825 0.39928914 -330.38535 0 982100 -330.38535 -330.38535 -0.022680878 -0.011647313 -0.056069861 -0.00032545907 -330.38535 0 982200 -330.38535 -330.38535 -8.4021209e-05 -0.0010611077 0.00097000464 -0.00016096061 -330.38535 0 982300 -330.38535 -330.38535 -2.1928124e-05 -0.00043476667 0.0001781521 0.0001908302 -330.38535 0 982400 -330.38535 -330.38535 -1.4920569e-08 9.2248471e-07 -9.192131e-07 -4.8033315e-08 -330.38535 0 982500 -330.38535 -330.38535 3.3875374e-09 -5.8006943e-09 2.6713915e-09 1.3291915e-08 -330.38535 0 982511 -330.38535 -330.38535 1.9385901e-09 -2.5023108e-09 5.1040054e-09 3.2140756e-09 -330.38535 0 Loop time of 0.808691 on 1 procs for 846 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 = -330.375974125 -330.385354634 -330.385354634 Force two-norm initial, final = 1.28823 9.07289e-12 Force max component initial, final = 1.22347 6.322e-12 Final line search alpha, max atom move = 1 6.322e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67942 | 0.67942 | 0.67942 | 0.0 | 84.01 Neigh | 0.035204 | 0.035204 | 0.035204 | 0.0 | 4.35 Comm | 0.022798 | 0.022798 | 0.022798 | 0.0 | 2.82 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.11 Other | | 0.07018 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 982511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982511 -330.44922 -330.44922 -275.49102 -164.37352 102.37466 -764.47421 -330.44922 0 982600 -330.45559 -330.45559 -23.357399 5.1519621 -6.1677002 -69.05646 -330.45559 0 982700 -330.45565 -330.45565 -4.1835306 -3.0238349 -2.2504686 -7.2762884 -330.45565 0 982800 -330.45565 -330.45565 -1.6093272 -1.2674129 -0.52850267 -3.0320661 -330.45565 0 982900 -330.45566 -330.45566 0.34873045 0.36462872 0.32853511 0.35302753 -330.45566 0 983000 -330.45566 -330.45566 -0.11524078 -0.072130953 -0.14678007 -0.12681132 -330.45566 0 983100 -330.45566 -330.45566 0.004389865 0.0061617067 0.0035474979 0.0034603903 -330.45566 0 983200 -330.45566 -330.45566 -1.3657738e-05 -1.2712514e-05 -3.0987312e-05 2.7266118e-06 -330.45566 0 983243 -330.45566 -330.45566 6.1876706e-06 6.3802684e-06 5.9792641e-06 6.2034794e-06 -330.45566 0 Loop time of 0.700332 on 1 procs for 732 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 = -330.449217386 -330.455657412 -330.455657412 Force two-norm initial, final = 1.018 1.42919e-08 Force max component initial, final = 0.947032 7.90157e-09 Final line search alpha, max atom move = 1 7.90157e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56537 | 0.56537 | 0.56537 | 0.0 | 80.73 Neigh | 0.039351 | 0.039351 | 0.039351 | 0.0 | 5.62 Comm | 0.019993 | 0.019993 | 0.019993 | 0.0 | 2.85 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.07476 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983243 -330.49791 -330.49791 -155.28201 -170.92532 143.90399 -438.8247 -330.49791 0 983300 -330.5004 -330.5004 11.79695 9.7679925 10.151723 15.471135 -330.5004 0 983400 -330.50047 -330.50047 -0.89300984 -2.0524465 -0.025548947 -0.60103409 -330.50047 0 983500 -330.50047 -330.50047 0.22687917 0.17067777 0.22502415 0.2849356 -330.50047 0 983600 -330.50047 -330.50047 0.0054978632 0.0007151359 0.0095545885 0.0062238653 -330.50047 0 983700 -330.50047 -330.50047 -5.4772004e-05 -5.2507418e-05 -4.8604116e-05 -6.3204478e-05 -330.50047 0 983800 -330.50047 -330.50047 -1.0553352e-08 7.186485e-08 -2.1047912e-08 -8.2476994e-08 -330.50047 0 983807 -330.50047 -330.50047 9.4813094e-09 1.4011593e-08 4.8120215e-09 9.6203139e-09 -330.50047 0 Loop time of 0.716358 on 1 procs for 564 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 = -330.497906782 -330.500471996 -330.500471996 Force two-norm initial, final = 0.633558 2.74143e-11 Force max component initial, final = 0.543485 1.73522e-11 Final line search alpha, max atom move = 1 1.73522e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58062 | 0.58062 | 0.58062 | 0.0 | 81.05 Neigh | 0.043995 | 0.043995 | 0.043995 | 0.0 | 6.14 Comm | 0.029748 | 0.029748 | 0.029748 | 0.0 | 4.15 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.06128 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 101 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 : 983807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983807 -330.51911 -330.51911 -40.920589 -170.2543 178.82682 -131.33429 -330.51911 0 983900 -330.51944 -330.51944 6.3393887 8.889341 5.5300828 4.5987424 -330.51944 0 984000 -330.51944 -330.51944 1.9958631 2.1092489 1.1959487 2.6823917 -330.51944 0 984100 -330.51944 -330.51944 1.0200432 0.10705138 0.88249571 2.0705826 -330.51944 0 984200 -330.51944 -330.51944 -0.026357792 0.040192375 -0.15200487 0.032739115 -330.51944 0 984300 -330.51944 -330.51944 -0.0048902564 0.014811818 -0.034019162 0.004536574 -330.51944 0 984400 -330.51944 -330.51944 -0.00057967243 -0.00013514525 -0.00054606263 -0.0010578094 -330.51944 0 984500 -330.51944 -330.51944 -1.398763e-05 -0.00012092546 -0.00016661854 0.00024558112 -330.51944 0 984550 -330.51944 -330.51944 -1.4302239e-07 9.7550786e-06 -1.2340902e-05 2.1567563e-06 -330.51944 0 Loop time of 0.61745 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51910863 -330.519442593 -330.519442593 Force two-norm initial, final = 0.351149 2.05793e-08 Force max component initial, final = 0.221443 1.52772e-08 Final line search alpha, max atom move = 1 1.52772e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51966 | 0.51966 | 0.51966 | 0.0 | 84.16 Neigh | 0.020184 | 0.020184 | 0.020184 | 0.0 | 3.27 Comm | 0.018374 | 0.018374 | 0.018374 | 0.0 | 2.98 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.05834 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 984550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984550 -330.51558 -330.51558 40.902853 -190.65014 215.13149 98.227209 -330.51558 0 984600 -330.51579 -330.51579 0.51442813 1.0973734 0.61167162 -0.16576062 -330.51579 0 984700 -330.51579 -330.51579 0.70738931 0.45564668 1.8817836 -0.21526235 -330.51579 0 984800 -330.51579 -330.51579 0.042849079 0.065345524 0.038632902 0.02456881 -330.51579 0 984900 -330.51579 -330.51579 0.0036889569 0.0066346276 0.0011892705 0.0032429726 -330.51579 0 984983 -330.51579 -330.51579 -7.6716314e-06 -7.9808362e-06 -7.7278582e-06 -7.3061997e-06 -330.51579 0 Loop time of 0.48737 on 1 procs for 433 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 = -330.51557731 -330.51578837 -330.51578837 Force two-norm initial, final = 0.378833 1.70333e-08 Force max component initial, final = 0.266389 9.88558e-09 Final line search alpha, max atom move = 1 9.88558e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41069 | 0.41069 | 0.41069 | 0.0 | 84.27 Neigh | 0.0065508 | 0.0065508 | 0.0065508 | 0.0 | 1.34 Comm | 0.025516 | 0.025516 | 0.025516 | 0.0 | 5.24 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.08 Other | | 0.04412 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 17 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 : 984983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984983 -330.49251 -330.49251 122.30587 -202.20433 248.56948 320.55246 -330.49251 0 985000 -330.49346 -330.49346 -11.344517 47.753879 -77.780273 -4.0071572 -330.49346 0 985100 -330.49355 -330.49355 -1.2598135 5.9497451 -7.1094829 -2.6197027 -330.49355 0 985200 -330.49356 -330.49356 0.44095095 0.63640429 0.14698065 0.53946792 -330.49356 0 985300 -330.49356 -330.49356 0.33470642 0.42003772 0.24864198 0.33543956 -330.49356 0 985400 -330.49356 -330.49356 -0.053461142 -0.16947432 0.039361075 -0.03027018 -330.49356 0 985500 -330.49356 -330.49356 0.0027284928 0.0027001607 0.0028303776 0.0026549402 -330.49356 0 985600 -330.49356 -330.49356 -1.034145e-05 -1.1283665e-05 -1.0660078e-05 -9.0806073e-06 -330.49356 0 985700 -330.49356 -330.49356 1.5056938e-08 5.3736862e-09 -8.3491351e-09 4.8146261e-08 -330.49356 0 985786 -330.49356 -330.49356 3.8749434e-09 1.6488329e-08 4.3039873e-09 -9.1674859e-09 -330.49356 0 Loop time of 1.3702 on 1 procs for 803 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 = -330.492512892 -330.493559671 -330.493559671 Force two-norm initial, final = 0.57455 2.6567e-11 Force max component initial, final = 0.396941 2.04262e-11 Final line search alpha, max atom move = 1 2.04262e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 83.31 Neigh | 0.043995 | 0.043995 | 0.043995 | 0.0 | 3.21 Comm | 0.039004 | 0.039004 | 0.039004 | 0.0 | 2.85 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.1447 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 985786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985786 -330.45708 -330.45708 160.87809 -204.99438 249.8668 437.76186 -330.45708 0 985800 -330.45863 -330.45863 40.351084 16.55312 55.747723 48.752411 -330.45863 0 985900 -330.45882 -330.45882 -2.0709668 -2.9697621 -2.6990179 -0.54412032 -330.45882 0 986000 -330.45882 -330.45882 0.016794225 -0.22804458 0.53796722 -0.25953996 -330.45882 0 986100 -330.45882 -330.45882 -0.01151486 -0.24336471 0.35040451 -0.14158439 -330.45882 0 986200 -330.45882 -330.45882 -0.038096673 -0.059773435 -0.22025279 0.16573621 -330.45882 0 986300 -330.45882 -330.45882 -0.0050754678 -0.0031584315 -0.0064313386 -0.0056366333 -330.45882 0 986400 -330.45882 -330.45882 -0.00010901905 -3.647016e-06 -0.00018356146 -0.00013984868 -330.45882 0 986500 -330.45882 -330.45882 9.6764434e-07 5.0906915e-06 -5.4486429e-06 3.2608845e-06 -330.45882 0 986600 -330.45882 -330.45882 -1.377299e-08 4.8606972e-08 -5.3804577e-08 -3.6121365e-08 -330.45882 0 986602 -330.45882 -330.45882 -2.32633e-08 -2.2538801e-08 -1.4391283e-08 -3.2859816e-08 -330.45882 0 Loop time of 1.04357 on 1 procs for 816 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457080039 -330.458823557 -330.458823557 Force two-norm initial, final = 0.694085 5.73374e-11 Force max component initial, final = 0.542128 4.06884e-11 Final line search alpha, max atom move = 1 4.06884e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89568 | 0.89568 | 0.89568 | 0.0 | 85.83 Neigh | 0.030696 | 0.030696 | 0.030696 | 0.0 | 2.94 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 2.38 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.09 Other | | 0.09134 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 986602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986602 -330.41605 -330.41605 167.83193 -192.28903 228.09757 467.68725 -330.41605 0 986700 -330.41794 -330.41794 4.8108131 4.0021019 4.9753902 5.4549471 -330.41794 0 986800 -330.41794 -330.41794 -0.29063896 0.021522023 -0.29274633 -0.60069258 -330.41794 0 986900 -330.41794 -330.41794 -0.21189741 -0.26500472 -0.40632761 0.035640092 -330.41794 0 986999 -330.41794 -330.41794 0.0023538364 0.0027193907 0.0090676303 -0.0047255118 -330.41794 0 Loop time of 0.645505 on 1 procs for 397 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.416050551 -330.417942499 -330.417942499 Force two-norm initial, final = 0.709482 1.36096e-05 Force max component initial, final = 0.57925 1.12302e-05 Final line search alpha, max atom move = 1 1.12302e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5253 | 0.5253 | 0.5253 | 0.0 | 81.38 Neigh | 0.041519 | 0.041519 | 0.041519 | 0.0 | 6.43 Comm | 0.026044 | 0.026044 | 0.026044 | 0.0 | 4.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.06 Other | | 0.05218 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 986999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986999 -330.37478 -330.37478 158.95697 -157.59157 194.31638 440.14609 -330.37478 0 987000 -330.3749 -330.3749 -196.72035 -323.99366 -157.82036 -108.34702 -330.3749 0 987100 -330.37641 -330.37641 0.026950446 -1.2098684 0.39173101 0.89898873 -330.37641 0 987200 -330.37641 -330.37641 -0.10335395 -0.13452285 -0.10863889 -0.066900103 -330.37641 0 987300 -330.37641 -330.37641 -0.23615308 -0.018329942 -0.38450034 -0.30562896 -330.37641 0 987400 -330.37641 -330.37641 -0.12125766 -0.25026417 -0.093641035 -0.019867767 -330.37641 0 987419 -330.37641 -330.37641 0.00034022678 -0.0023376592 0.0042150779 -0.00085673839 -330.37641 0 Loop time of 0.751408 on 1 procs for 420 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 = -330.374779291 -330.3764124 -330.3764124 Force two-norm initial, final = 0.648784 7.33776e-06 Force max component initial, final = 0.5452 5.22113e-06 Final line search alpha, max atom move = 1 5.22113e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59485 | 0.59485 | 0.59485 | 0.0 | 79.16 Neigh | 0.047633 | 0.047633 | 0.047633 | 0.0 | 6.34 Comm | 0.043015 | 0.043015 | 0.043015 | 0.0 | 5.72 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.06 Other | | 0.06538 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 987419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987419 -330.33761 -330.33761 144.21033 -97.365098 154.94926 375.04682 -330.33761 0 987500 -330.33878 -330.33878 -7.7651359 -8.2142361 -6.0313304 -9.0498412 -330.33878 0 987600 -330.33878 -330.33878 0.027797811 0.014643389 0.1255582 -0.056808158 -330.33878 0 987700 -330.33878 -330.33878 0.07820263 0.021410512 0.045682115 0.16751526 -330.33878 0 987733 -330.33878 -330.33878 -0.060262806 -0.035747288 -0.065516492 -0.079524638 -330.33878 0 Loop time of 0.393487 on 1 procs for 314 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 = -330.337605297 -330.338784532 -330.338784532 Force two-norm initial, final = 0.536201 0.000187526 Force max component initial, final = 0.464613 9.85081e-05 Final line search alpha, max atom move = 1 9.85081e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31145 | 0.31145 | 0.31145 | 0.0 | 79.15 Neigh | 0.040327 | 0.040327 | 0.040327 | 0.0 | 10.25 Comm | 0.010568 | 0.010568 | 0.010568 | 0.0 | 2.69 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.09 Other | | 0.03071 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 987733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987733 -330.30805 -330.30805 122.97252 -26.755666 112.02273 283.6505 -330.30805 0 987800 -330.30873 -330.30873 1.1145726 1.3190714 0.92285404 1.1017925 -330.30873 0 987900 -330.30873 -330.30873 -0.11887488 0.71512453 -0.020155254 -1.0515939 -330.30873 0 988000 -330.30873 -330.30873 -0.062661809 -0.20205762 0.45098167 -0.43690947 -330.30873 0 988100 -330.30874 -330.30874 0.084838621 0.14467351 -0.019675595 0.12951794 -330.30874 0 988200 -330.30874 -330.30874 0.015693578 0.014505431 0.018889221 0.013686083 -330.30874 0 988300 -330.30874 -330.30874 0.006101492 0.0045488674 0.0056938273 0.0080617814 -330.30874 0 988400 -330.30874 -330.30874 0.00024880559 0.00052271883 0.0015610089 -0.0013373109 -330.30874 0 988500 -330.30874 -330.30874 4.8097429e-06 4.0323119e-06 4.7123399e-06 5.6845769e-06 -330.30874 0 988591 -330.30874 -330.30874 -2.2140934e-08 -3.3891541e-08 -2.2859564e-08 -9.6716976e-09 -330.30874 0 Loop time of 1.11266 on 1 procs for 858 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 = -330.308045136 -330.3087352 -330.3087352 Force two-norm initial, final = 0.39476 5.31883e-11 Force max component initial, final = 0.351426 4.19956e-11 Final line search alpha, max atom move = 1 4.19956e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94202 | 0.94202 | 0.94202 | 0.0 | 84.66 Neigh | 0.029534 | 0.029534 | 0.029534 | 0.0 | 2.65 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 2.12 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.013236 | 0.013236 | 0.013236 | 0.0 | 1.19 Other | | 0.1041 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 988591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988591 -330.28852 -330.28852 83.255433 15.850264 64.820712 169.09532 -330.28852 0 988600 -330.28875 -330.28875 -15.151844 -85.786425 47.453875 -7.1229832 -330.28875 0 988700 -330.28879 -330.28879 2.8694102 6.0385246 0.24704196 2.3226639 -330.28879 0 988800 -330.28879 -330.28879 0.73243377 0.4613437 0.75402867 0.98192893 -330.28879 0 988900 -330.28879 -330.28879 0.16395515 0.1216208 -0.36597997 0.73622462 -330.28879 0 989000 -330.28879 -330.28879 0.00094494496 0.065769173 -0.1311623 0.068227964 -330.28879 0 989100 -330.28879 -330.28879 -0.0007465741 0.0098234384 -0.020994167 0.0089310064 -330.28879 0 989102 -330.28879 -330.28879 -0.0025996191 0.0030992226 -7.6749348e-05 -0.010821331 -330.28879 0 Loop time of 0.464029 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 = -330.288518573 -330.28878797 -330.28878797 Force two-norm initial, final = 0.235513 1.84083e-05 Force max component initial, final = 0.209518 1.34082e-05 Final line search alpha, max atom move = 1 1.34082e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38698 | 0.38698 | 0.38698 | 0.0 | 83.40 Neigh | 0.016441 | 0.016441 | 0.016441 | 0.0 | 3.54 Comm | 0.01444 | 0.01444 | 0.01444 | 0.0 | 3.11 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.12 Other | | 0.04547 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 989102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989102 -330.2801 -330.2801 18.908285 7.2931839 13.509638 35.922032 -330.2801 0 989200 -330.28013 -330.28013 -0.10849695 -0.45302008 0.37200074 -0.24447152 -330.28013 0 989300 -330.28013 -330.28013 -0.016014106 -0.045872811 -0.056755623 0.054586116 -330.28013 0 989400 -330.28013 -330.28013 -0.00017828926 0.014618122 0.0014885237 -0.016641513 -330.28013 0 989500 -330.28013 -330.28013 0.002088525 0.0031578301 0.00089098321 0.0022167618 -330.28013 0 989600 -330.28013 -330.28013 -1.0183737e-07 -4.8413056e-07 -2.5508813e-07 4.3370659e-07 -330.28013 0 989650 -330.28013 -330.28013 5.1103995e-08 4.4893537e-08 4.9259315e-08 5.9159134e-08 -330.28013 0 Loop time of 0.604239 on 1 procs for 548 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 = -330.280097379 -330.280128922 -330.280128922 Force two-norm initial, final = 0.054121 1.11139e-10 Force max component initial, final = 0.0445123 7.33065e-11 Final line search alpha, max atom move = 1 7.33065e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52943 | 0.52943 | 0.52943 | 0.0 | 87.62 Neigh | 0.0069695 | 0.0069695 | 0.0069695 | 0.0 | 1.15 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 2.52 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.11 Other | | 0.05186 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989650 -330.28298 -330.28298 -55.244095 -25.263722 -38.525166 -101.9434 -330.28298 0 989700 -330.28305 -330.28305 1.5680413 0.99513168 0.99623242 2.7127596 -330.28305 0 989800 -330.28306 -330.28306 -0.35872803 -0.18452179 -0.68733499 -0.20432731 -330.28306 0 989900 -330.28306 -330.28306 0.002176836 -0.027897704 -0.048949232 0.083377444 -330.28306 0 990000 -330.28306 -330.28306 -3.0196303e-05 -7.2334738e-05 -2.5367133e-06 -1.5717457e-05 -330.28306 0 990045 -330.28306 -330.28306 1.1821019e-06 1.1969267e-06 1.0852417e-06 1.2641373e-06 -330.28306 0 Loop time of 0.401017 on 1 procs for 395 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 = -330.282980061 -330.283055986 -330.283055986 Force two-norm initial, final = 0.142481 5.94076e-09 Force max component initial, final = 0.126324 1.56646e-09 Final line search alpha, max atom move = 1 1.56646e-09 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34185 | 0.34185 | 0.34185 | 0.0 | 85.24 Neigh | 0.012347 | 0.012347 | 0.012347 | 0.0 | 3.08 Comm | 0.01084 | 0.01084 | 0.01084 | 0.0 | 2.70 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.11 Other | | 0.03544 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 990045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990045 -330.29696 -330.29696 -115.18255 -30.404685 -87.210309 -227.93265 -330.29696 0 990100 -330.29733 -330.29733 11.169391 7.4196905 16.707213 9.3812682 -330.29733 0 990200 -330.29734 -330.29734 -0.26706284 0.22190731 -0.43535749 -0.58773833 -330.29734 0 990300 -330.29734 -330.29734 -0.34349329 -0.30713198 0.15029486 -0.87364275 -330.29734 0 990400 -330.29734 -330.29734 0.0091119965 0.014053158 0.014415212 -0.0011323804 -330.29734 0 990491 -330.29734 -330.29734 -0.011209126 -0.015470844 -0.010129638 -0.0080268969 -330.29734 0 Loop time of 0.581894 on 1 procs for 446 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.296956925 -330.29734488 -330.29734488 Force two-norm initial, final = 0.314106 2.70352e-05 Force max component initial, final = 0.28243 1.91681e-05 Final line search alpha, max atom move = 1 1.91681e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48268 | 0.48268 | 0.48268 | 0.0 | 82.95 Neigh | 0.031546 | 0.031546 | 0.031546 | 0.0 | 5.42 Comm | 0.013219 | 0.013219 | 0.013219 | 0.0 | 2.27 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.05383 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 990491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990491 -330.32102 -330.32102 -150.53258 12.367172 -130.32531 -333.6396 -330.32102 0 990500 -330.32168 -330.32168 24.210218 -15.406302 41.538483 46.498472 -330.32168 0 990600 -330.32188 -330.32188 1.0942695 -3.8573976 6.2607259 0.87948005 -330.32188 0 990700 -330.32188 -330.32188 0.41039815 0.10377848 0.16576667 0.96164928 -330.32188 0 990800 -330.32188 -330.32188 0.10306483 0.060367093 0.24543744 0.0033899641 -330.32188 0 990900 -330.32188 -330.32188 0.36423251 0.40984436 0.380998 0.30185517 -330.32188 0 991000 -330.32188 -330.32188 0.036287089 0.081607936 -0.0064118401 0.033665169 -330.32188 0 991100 -330.32188 -330.32188 0.0067810876 -0.016241207 0.025409999 0.011174471 -330.32188 0 991200 -330.32188 -330.32188 0.0021817166 -0.0013383924 0.0066656856 0.0012178565 -330.32188 0 991300 -330.32188 -330.32188 -3.2959501e-06 -1.4483903e-06 -4.5148312e-06 -3.9246287e-06 -330.32188 0 991400 -330.32188 -330.32188 1.5874762e-09 -1.9737592e-08 1.7243591e-08 7.25643e-09 -330.32188 0 991436 -330.32188 -330.32188 1.6024044e-08 2.113997e-08 3.0865787e-08 -3.9336246e-09 -330.32188 0 Loop time of 0.95829 on 1 procs for 945 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 = -330.321022011 -330.321884162 -330.321884162 Force two-norm initial, final = 0.458195 5.20539e-11 Force max component initial, final = 0.413372 3.82379e-11 Final line search alpha, max atom move = 1 3.82379e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81968 | 0.81968 | 0.81968 | 0.0 | 85.54 Neigh | 0.026738 | 0.026738 | 0.026738 | 0.0 | 2.79 Comm | 0.026133 | 0.026133 | 0.026133 | 0.0 | 2.73 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.11 Other | | 0.08446 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 991436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991436 -330.35298 -330.35298 -170.67862 76.641702 -168.69684 -419.98071 -330.35298 0 991500 -330.35436 -330.35436 -0.52603732 -0.25020757 -5.1883163 3.8604119 -330.35436 0 991600 -330.35439 -330.35439 2.3244003 1.90431 4.2908475 0.77804344 -330.35439 0 991700 -330.35439 -330.35439 0.26417333 0.74068425 0.74621364 -0.69437789 -330.35439 0 991800 -330.35439 -330.35439 -0.058787645 -0.0069421047 -0.11556861 -0.053852214 -330.35439 0 991900 -330.35439 -330.35439 -4.3155842e-05 -4.1850782e-05 -3.5994334e-05 -5.1622409e-05 -330.35439 0 991902 -330.35439 -330.35439 -0.00022837633 -0.00012971746 -0.00031629216 -0.00023911937 -330.35439 0 Loop time of 0.549042 on 1 procs for 466 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 = -330.352977067 -330.354385831 -330.354385831 Force two-norm initial, final = 0.586091 5.52954e-07 Force max component initial, final = 0.520282 3.91797e-07 Final line search alpha, max atom move = 1 3.91797e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42055 | 0.42055 | 0.42055 | 0.0 | 76.60 Neigh | 0.041709 | 0.041709 | 0.041709 | 0.0 | 7.60 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 4.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.05944 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 991902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991902 -330.38972 -330.38972 -186.97414 127.94098 -203.92264 -484.94075 -330.38972 0 992000 -330.39165 -330.39165 -1.803478 -4.3092916 12.517922 -13.619064 -330.39165 0 992100 -330.39166 -330.39166 0.35002593 0.92307925 0.19400863 -0.067010093 -330.39166 0 992200 -330.39166 -330.39166 -0.69935236 -0.59539989 -1.1079881 -0.39466906 -330.39166 0 992300 -330.39166 -330.39166 0.5302549 0.55852941 0.59188173 0.44035355 -330.39166 0 992400 -330.39166 -330.39166 -0.14719102 -0.11639269 -0.18327886 -0.14190149 -330.39166 0 992500 -330.39166 -330.39166 0.04802227 0.10327283 0.11002595 -0.069231969 -330.39166 0 992600 -330.39166 -330.39166 0.011863308 -0.016979415 0.0079912811 0.044578057 -330.39166 0 992700 -330.39166 -330.39166 9.1411635e-05 -0.0012101477 0.0017917385 -0.00030735593 -330.39166 0 992800 -330.39166 -330.39166 1.7382819e-06 -8.0789868e-05 -4.0928266e-05 0.00012693298 -330.39166 0 992900 -330.39166 -330.39166 -6.9024528e-08 -3.0266264e-06 3.9454946e-06 -1.1259418e-06 -330.39166 0 993000 -330.39166 -330.39166 6.7496615e-08 1.3992496e-07 1.5217865e-07 -8.9613765e-08 -330.39166 0 993002 -330.39166 -330.39166 3.326686e-09 2.7667469e-08 -1.379001e-08 -3.8974012e-09 -330.39166 0 Loop time of 1.41499 on 1 procs for 1100 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 = -330.389721624 -330.391658043 -330.391658043 Force two-norm initial, final = 0.68997 5.26146e-11 Force max component initial, final = 0.600672 3.4257e-11 Final line search alpha, max atom move = 1 3.4257e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.19 | 1.19 | 1.19 | 0.0 | 84.10 Neigh | 0.030822 | 0.030822 | 0.030822 | 0.0 | 2.18 Comm | 0.058577 | 0.058577 | 0.058577 | 0.0 | 4.14 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.09 Other | | 0.1341 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 993002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993002 -330.42741 -330.42741 -195.81029 158.6889 -234.4366 -511.68317 -330.42741 0 993100 -330.42964 -330.42964 8.767416 -16.675301 7.6861246 35.291425 -330.42964 0 993200 -330.42965 -330.42965 0.86311951 0.41941622 1.9618131 0.20812918 -330.42965 0 993300 -330.42966 -330.42966 0.79613651 1.8390415 0.388616 0.16075209 -330.42966 0 993400 -330.42966 -330.42966 -0.029868949 0.080110366 -0.12886429 -0.040852924 -330.42966 0 993500 -330.42966 -330.42966 0.022921527 0.057009211 0.091554389 -0.079799018 -330.42966 0 993600 -330.42966 -330.42966 -0.05931143 -0.086443223 0.085512241 -0.17700331 -330.42966 0 993700 -330.42966 -330.42966 0.0030494665 0.013574999 0.042281652 -0.046708252 -330.42966 0 993800 -330.42966 -330.42966 0.0012793523 -0.0018200034 0.00019593973 0.0054621207 -330.42966 0 993839 -330.42966 -330.42966 0.00019003304 0.0036492243 -0.00042546471 -0.0026536604 -330.42966 0 Loop time of 0.733143 on 1 procs for 837 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 = -330.427409321 -330.429656185 -330.429656185 Force two-norm initial, final = 0.743957 5.6369e-06 Force max component initial, final = 0.633699 4.5173e-06 Final line search alpha, max atom move = 1 4.5173e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59853 | 0.59853 | 0.59853 | 0.0 | 81.64 Neigh | 0.044089 | 0.044089 | 0.044089 | 0.0 | 6.01 Comm | 0.022576 | 0.022576 | 0.022576 | 0.0 | 3.08 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.11 Other | | 0.06697 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 993839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993839 -330.46088 -330.46088 -182.17989 178.66318 -254.7529 -470.44995 -330.46088 0 993900 -330.46286 -330.46286 -19.890617 -3.028768 -65.686295 9.0432123 -330.46286 0 994000 -330.46293 -330.46293 0.073675086 -0.41637343 -1.3992016 2.0366003 -330.46293 0 994100 -330.46293 -330.46293 -0.32354392 -0.26102998 2.0605052 -2.770107 -330.46293 0 994200 -330.46293 -330.46293 -0.030722882 -0.043382258 -0.022750785 -0.026035602 -330.46293 0 994300 -330.46293 -330.46293 -1.9018152e-05 -3.9142315e-06 -3.1826761e-05 -2.1313462e-05 -330.46293 0 994400 -330.46293 -330.46293 4.0362098e-06 4.6502241e-06 6.6130429e-06 8.4536247e-07 -330.46293 0 994466 -330.46293 -330.46293 -1.3196518e-08 -1.3066016e-08 -1.2761291e-08 -1.3762247e-08 -330.46293 0 Loop time of 1.02227 on 1 procs for 627 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 = -330.460879612 -330.462927039 -330.462927039 Force two-norm initial, final = 0.716046 3.23139e-11 Force max component initial, final = 0.582536 1.7044e-11 Final line search alpha, max atom move = 1 1.7044e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82551 | 0.82551 | 0.82551 | 0.0 | 80.75 Neigh | 0.040095 | 0.040095 | 0.040095 | 0.0 | 3.92 Comm | 0.046437 | 0.046437 | 0.046437 | 0.0 | 4.54 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.016227 | 0.016227 | 0.016227 | 0.0 | 1.59 Other | | 0.09388 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 994466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994466 -330.48312 -330.48312 -129.89564 195.56679 -256.29731 -328.95638 -330.48312 0 994500 -330.48422 -330.48422 -8.5226605 -25.912265 23.414175 -23.069892 -330.48422 0 994600 -330.48431 -330.48431 -0.13445489 1.6418442 -3.1937045 1.1484956 -330.48431 0 994700 -330.48431 -330.48431 1.9932807 1.2821144 2.713407 1.9843206 -330.48431 0 994800 -330.48431 -330.48431 0.53193337 0.69853122 0.40987945 0.48738946 -330.48431 0 994900 -330.48431 -330.48431 0.025540149 0.069905361 -0.01767432 0.024389406 -330.48431 0 995000 -330.48431 -330.48431 -0.00089976981 0.0092101273 -0.0087504715 -0.0031589652 -330.48431 0 995099 -330.48431 -330.48431 2.3264498e-05 3.7892598e-05 5.1416899e-05 -1.9516002e-05 -330.48431 0 Loop time of 0.61152 on 1 procs for 633 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 = -330.483115716 -330.484311787 -330.484311787 Force two-norm initial, final = 0.581802 1.07056e-07 Force max component initial, final = 0.407267 6.36651e-08 Final line search alpha, max atom move = 1 6.36651e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45825 | 0.45825 | 0.45825 | 0.0 | 74.94 Neigh | 0.059253 | 0.059253 | 0.059253 | 0.0 | 9.69 Comm | 0.045064 | 0.045064 | 0.045064 | 0.0 | 7.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.04824 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 995099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995099 -330.48621 -330.48621 -32.082426 210.09979 -231.60227 -74.7448 -330.48621 0 995100 -330.48629 -330.48629 89.139647 114.39226 59.933523 93.093155 -330.48629 0 995200 -330.48645 -330.48645 2.5984087 -1.3361077 9.9585277 -0.82719395 -330.48645 0 995300 -330.48645 -330.48645 -2.4835708 -6.2760677 1.9489952 -3.12364 -330.48645 0 995400 -330.48646 -330.48646 -1.5567254 -0.34548354 -4.2460058 -0.078686846 -330.48646 0 995500 -330.48646 -330.48646 0.035344138 0.02186581 0.070915698 0.013250907 -330.48646 0 995600 -330.48646 -330.48646 0.039687975 0.060043804 0.019430742 0.039589378 -330.48646 0 995700 -330.48646 -330.48646 0.040199993 0.065152467 0.012968889 0.042478624 -330.48646 0 995800 -330.48646 -330.48646 0.01262489 0.05913878 0.0015177811 -0.022781891 -330.48646 0 995900 -330.48646 -330.48646 -5.5419796e-06 -7.849664e-06 -2.4423328e-06 -6.333942e-06 -330.48646 0 996000 -330.48646 -330.48646 2.2682736e-11 3.1823461e-08 -1.0027972e-08 -2.1727441e-08 -330.48646 0 996003 -330.48646 -330.48646 -6.3162998e-10 -1.4403944e-10 1.3069606e-09 -3.0578111e-09 -330.48646 0 Loop time of 1.22402 on 1 procs for 904 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 = -330.486207647 -330.486456058 -330.486456058 Force two-norm initial, final = 0.400343 6.23037e-12 Force max component initial, final = 0.286702 3.78539e-12 Final line search alpha, max atom move = 1 3.78539e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 86.03 Neigh | 0.031481 | 0.031481 | 0.031481 | 0.0 | 2.57 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 1.81 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.07 Other | | 0.1163 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 996003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996003 -330.46364 -330.46364 126.63826 250.24579 -192.31924 321.98825 -330.46364 0 996100 -330.46472 -330.46472 -1.0610964 -1.6714657 -0.84550225 -0.66632128 -330.46472 0 996200 -330.46472 -330.46472 -0.70583884 1.9129614 -3.9251776 -0.10530036 -330.46472 0 996300 -330.46472 -330.46472 0.45606266 0.71143349 0.17840441 0.47835009 -330.46472 0 996400 -330.46472 -330.46472 0.00086587428 0.004222009 -0.0031360167 0.0015116306 -330.46472 0 996500 -330.46472 -330.46472 7.9614431e-07 7.9105754e-07 8.1124604e-07 7.8612935e-07 -330.46472 0 996585 -330.46472 -330.46472 -3.9566444e-09 -2.6213025e-09 1.7053566e-08 -2.6302197e-08 -330.46472 0 Loop time of 0.446805 on 1 procs for 582 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.463640763 -330.464723764 -330.464723764 Force two-norm initial, final = 0.570163 4.18495e-11 Force max component initial, final = 0.398579 3.2555e-11 Final line search alpha, max atom move = 1 3.2555e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36939 | 0.36939 | 0.36939 | 0.0 | 82.67 Neigh | 0.021543 | 0.021543 | 0.021543 | 0.0 | 4.82 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 3.12 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.12 Other | | 0.0413 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 996585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996585 -330.41083 -330.41083 343.36236 315.79189 -152.40745 866.70263 -330.41083 0 996600 -330.41569 -330.41569 -3.6380686 -17.156844 -27.717239 33.959878 -330.41569 0 996700 -330.41649 -330.41649 -3.1680796 -3.8006468 -3.6309237 -2.0726681 -330.41649 0 996800 -330.41652 -330.41652 1.3327853 1.9309656 1.738205 0.32918518 -330.41652 0 996900 -330.41652 -330.41652 3.0179469 2.9344569 3.49604 2.6233438 -330.41652 0 997000 -330.41652 -330.41652 0.017237714 -0.0012702393 0.039970725 0.013012657 -330.41652 0 997100 -330.41652 -330.41652 -0.00015653962 -0.00040495593 -4.2198275e-05 -2.246466e-05 -330.41652 0 997200 -330.41652 -330.41652 -1.3557346e-05 -1.2023241e-05 -1.2409072e-05 -1.6239726e-05 -330.41652 0 997300 -330.41652 -330.41652 -3.6988188e-08 -7.0801927e-08 2.1776172e-07 -2.5792436e-07 -330.41652 0 997400 -330.41652 -330.41652 -8.7503919e-10 2.7050521e-10 -7.5814696e-09 4.6858468e-09 -330.41652 0 997434 -330.41652 -330.41652 -2.3236607e-08 -4.4900648e-09 -3.5101959e-08 -3.0117796e-08 -330.41652 0 Loop time of 0.667152 on 1 procs for 849 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 = -330.410834686 -330.416519435 -330.416519435 Force two-norm initial, final = 1.19597 5.81082e-11 Force max component initial, final = 1.07298 4.34805e-11 Final line search alpha, max atom move = 1 4.34805e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55034 | 0.55034 | 0.55034 | 0.0 | 82.49 Neigh | 0.034581 | 0.034581 | 0.034581 | 0.0 | 5.18 Comm | 0.02153 | 0.02153 | 0.02153 | 0.0 | 3.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.14 Other | | 0.05962 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 997434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997434 -330.33455 -330.33455 465.2007 284.40984 -106.42031 1217.6126 -330.33455 0 997500 -330.34465 -330.34465 -6.3847824 -6.4751374 2.0888087 -14.768018 -330.34465 0 997600 -330.34483 -330.34483 -2.3139319 -7.3743567 0.95320085 -0.5206398 -330.34483 0 997700 -330.34483 -330.34483 -2.1900596 -4.7942532 -3.5715058 1.7955802 -330.34483 0 997800 -330.34483 -330.34483 -0.092076531 0.46164737 -0.20953494 -0.52834203 -330.34483 0 997900 -330.34483 -330.34483 0.00027319378 0.0008050054 -0.001337012 0.001351588 -330.34483 0 998000 -330.34483 -330.34483 -6.5895672e-07 -4.2816174e-06 3.5037882e-07 1.9543684e-06 -330.34483 0 998100 -330.34483 -330.34483 2.5404891e-08 3.7189574e-08 3.0853006e-08 8.172093e-09 -330.34483 0 998143 -330.34483 -330.34483 5.0967308e-08 6.929951e-08 2.1447575e-08 6.2154841e-08 -330.34483 0 Loop time of 0.54068 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334546257 -330.344830829 -330.344830829 Force two-norm initial, final = 1.61073 1.18457e-10 Force max component initial, final = 1.50778 8.58485e-11 Final line search alpha, max atom move = 1 8.58485e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44371 | 0.44371 | 0.44371 | 0.0 | 82.07 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 5.51 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 3.17 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.04928 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 998143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998143 -330.24441 -330.24441 512.3858 209.29635 -60.322124 1388.1832 -330.24441 0 998200 -330.25695 -330.25695 9.8281791 16.761082 17.717767 -4.9943114 -330.25695 0 998300 -330.25722 -330.25722 -7.8654637 -19.733526 0.34196253 -4.2048272 -330.25722 0 998400 -330.25722 -330.25722 -0.025849218 0.028520492 0.066651629 -0.17271977 -330.25722 0 998500 -330.25722 -330.25722 -0.044035565 -0.063800199 -0.016124928 -0.052181569 -330.25722 0 998600 -330.25722 -330.25722 0.0033767309 -0.0035427487 0.007092065 0.0065808763 -330.25722 0 998700 -330.25722 -330.25722 0.0029522879 0.00033534435 0.0066610093 0.00186051 -330.25722 0 998800 -330.25722 -330.25722 -2.1567098e-05 -6.1727605e-05 3.796611e-05 -4.0939801e-05 -330.25722 0 998865 -330.25722 -330.25722 7.9723967e-07 -1.7334386e-05 1.6669745e-05 3.0563598e-06 -330.25722 0 Loop time of 0.736013 on 1 procs for 722 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 = -330.244408605 -330.257224016 -330.257224016 Force two-norm initial, final = 1.8067 3.01386e-08 Force max component initial, final = 1.71955 2.14837e-08 Final line search alpha, max atom move = 1 2.14837e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63121 | 0.63121 | 0.63121 | 0.0 | 85.76 Neigh | 0.039252 | 0.039252 | 0.039252 | 0.0 | 5.33 Comm | 0.017186 | 0.017186 | 0.017186 | 0.0 | 2.34 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.04765 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998865 -330.14816 -330.14816 525.76495 138.78877 -18.53897 1457.045 -330.14816 0 998900 -330.16126 -330.16126 -4.8152803 -9.1627578 -7.5548868 2.2718036 -330.16126 0 999000 -330.16181 -330.16181 -4.0255885 -9.9061884 0.96275027 -3.1333273 -330.16181 0 999100 -330.16181 -330.16181 0.067252166 -0.32297054 -0.66544093 1.190168 -330.16181 0 999200 -330.16181 -330.16181 -0.056256105 -0.13348546 0.3655723 -0.40085515 -330.16181 0 999300 -330.16181 -330.16181 0.043727578 1.121142 -0.072960219 -0.91699906 -330.16181 0 999400 -330.16181 -330.16181 -0.00015441706 0.0084867448 -0.010207941 0.0012579446 -330.16181 0 999500 -330.16181 -330.16181 -2.7634707e-05 -1.0763052e-05 -1.8300571e-05 -5.3840498e-05 -330.16181 0 999600 -330.16181 -330.16181 1.1770409e-06 -2.3618034e-06 4.2230018e-06 1.6699244e-06 -330.16181 0 999700 -330.16181 -330.16181 -3.3465837e-09 -5.7501303e-09 -1.0583768e-09 -3.231244e-09 -330.16181 0 999730 -330.16181 -330.16181 -1.3851129e-09 1.1332062e-09 -2.8264187e-09 -2.4621261e-09 -330.16181 0 Loop time of 0.678444 on 1 procs for 865 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 = -330.148160487 -330.161812288 -330.161812288 Force two-norm initial, final = 1.88294 6.26134e-12 Force max component initial, final = 1.80548 3.50384e-12 Final line search alpha, max atom move = 1 3.50384e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55739 | 0.55739 | 0.55739 | 0.0 | 82.16 Neigh | 0.036296 | 0.036296 | 0.036296 | 0.0 | 5.35 Comm | 0.02134 | 0.02134 | 0.02134 | 0.0 | 3.15 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.12 Other | | 0.06246 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 95 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999730 -330.05246 -330.05246 518.76774 84.474187 13.686587 1458.1425 -330.05246 0 999800 -330.06558 -330.06558 8.611084 -23.354507 30.726252 18.461506 -330.06558 0 999900 -330.06568 -330.06568 0.25293353 0.37526824 -0.068066446 0.4515988 -330.06568 0 1000000 -330.06568 -330.06568 -0.95663487 -0.034190824 -2.4244383 -0.41127546 -330.06568 0 1000100 -330.06568 -330.06568 -1.5549172 -2.4012298 -1.9984945 -0.26502741 -330.06568 0 1000200 -330.06568 -330.06568 0.12259909 0.025433667 -0.037456156 0.37981976 -330.06568 0 1000300 -330.06568 -330.06568 0.39628416 0.21965215 0.16667389 0.80252643 -330.06568 0 1000400 -330.06568 -330.06568 0.062034395 0.0089258832 -0.018232395 0.1954097 -330.06568 0 1000500 -330.06568 -330.06568 -0.21261976 -0.18277767 -0.23466319 -0.22041842 -330.06568 0 1000600 -330.06568 -330.06568 -0.008874248 -0.0065484985 -0.0086414037 -0.011432842 -330.06568 0 1000700 -330.06568 -330.06568 -0.0012028407 -0.0052287422 -0.0017121215 0.0033323417 -330.06568 0 1000800 -330.06568 -330.06568 -5.7939153e-05 -0.00092468791 0.00037157792 0.00037929253 -330.06568 0 1000900 -330.06568 -330.06568 1.0470962e-05 3.3548964e-05 -3.7749018e-05 3.5612941e-05 -330.06568 0 1001000 -330.06568 -330.06568 1.2780411e-08 9.7923027e-09 2.160551e-08 6.9434195e-09 -330.06568 0 1001078 -330.06568 -330.06568 4.4946827e-09 -2.2001509e-09 6.0188857e-09 9.6653131e-09 -330.06568 0 Loop time of 1.23013 on 1 procs for 1348 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 = -330.052463337 -330.065681955 -330.065681955 Force two-norm initial, final = 1.87829 1.51658e-11 Force max component initial, final = 1.80752 1.19783e-11 Final line search alpha, max atom move = 1 1.19783e-11 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0403 | 1.0403 | 1.0403 | 0.0 | 84.57 Neigh | 0.03261 | 0.03261 | 0.03261 | 0.0 | 2.65 Comm | 0.046485 | 0.046485 | 0.046485 | 0.0 | 3.78 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.10 Other | | 0.1093 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001078 -329.96227 -329.96227 493.95097 44.024878 34.120428 1403.7076 -329.96227 0 1001100 -329.97342 -329.97342 -37.885556 -15.837109 -8.254628 -89.564931 -329.97342 0 1001200 -329.97413 -329.97413 -4.4422823 1.2822823 -8.3383476 -6.2707817 -329.97413 0 1001300 -329.97413 -329.97413 -0.44841272 -0.14783165 -0.56633789 -0.63106862 -329.97413 0 1001400 -329.97413 -329.97413 -0.066983453 -0.19701585 -0.10208286 0.09814836 -329.97413 0 1001500 -329.97413 -329.97413 0.16166043 0.79864579 0.25489455 -0.56855906 -329.97413 0 1001600 -329.97413 -329.97413 0.000118224 0.00054837471 0.0011924115 -0.0013861142 -329.97413 0 1001700 -329.97413 -329.97413 6.9648433e-06 3.0048738e-05 -3.5291435e-06 -5.6250651e-06 -329.97413 0 1001800 -329.97413 -329.97413 4.7704113e-07 2.8339184e-07 6.271282e-07 5.2060335e-07 -329.97413 0 1001884 -329.97413 -329.97413 -8.3236274e-08 -1.0895402e-07 2.554683e-09 -1.4330948e-07 -329.97413 0 Loop time of 0.665309 on 1 procs for 806 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 = -329.962266781 -329.974130361 -329.974130361 Force two-norm initial, final = 1.80531 2.24497e-10 Force max component initial, final = 1.74072 1.77682e-10 Final line search alpha, max atom move = 1 1.77682e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54549 | 0.54549 | 0.54549 | 0.0 | 81.99 Neigh | 0.038742 | 0.038742 | 0.038742 | 0.0 | 5.82 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 3.08 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.11 Other | | 0.05966 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 108 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 : 1001884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001884 -329.88056 -329.88056 452.45863 11.268026 43.980473 1302.1274 -329.88056 0 1001900 -329.88971 -329.88971 268.07729 72.525694 488.21466 243.49152 -329.88971 0 1002000 -329.89049 -329.89049 1.0486217 1.4931676 0.52670594 1.1259915 -329.89049 0 1002100 -329.8905 -329.8905 -0.3610451 0.050916229 -0.54554502 -0.58850652 -329.8905 0 1002200 -329.8905 -329.8905 -0.67061775 -0.5449261 -0.7793824 -0.68754476 -329.8905 0 1002300 -329.8905 -329.8905 -0.081602435 0.1667867 -0.051458671 -0.36013534 -329.8905 0 1002400 -329.8905 -329.8905 -0.016636659 0.031574638 -0.049282627 -0.03220199 -329.8905 0 1002500 -329.8905 -329.8905 -0.24093034 -0.32990264 -0.22428507 -0.16860331 -329.8905 0 1002600 -329.8905 -329.8905 0.0019646627 0.023850912 0.039496669 -0.057453593 -329.8905 0 1002700 -329.8905 -329.8905 0.00045588494 0.00014783025 0.0019681248 -0.00074830024 -329.8905 0 1002800 -329.8905 -329.8905 -5.3636536e-05 -1.7261935e-05 0.0002694031 -0.00041305077 -329.8905 0 1002900 -329.8905 -329.8905 -2.9814846e-05 -2.2560282e-05 -3.4480286e-05 -3.240397e-05 -329.8905 0 1003000 -329.8905 -329.8905 -6.2609436e-10 -2.0057804e-08 3.2772462e-09 1.4902275e-08 -329.8905 0 1003100 -329.8905 -329.8905 -1.8047006e-09 -6.0416751e-09 1.6971724e-09 -1.0695992e-09 -329.8905 0 1003119 -329.8905 -329.8905 1.1004036e-08 1.078959e-09 2.4387657e-08 7.545492e-09 -329.8905 0 Loop time of 1.58672 on 1 procs for 1235 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.88055788 -329.890497089 -329.890497089 Force two-norm initial, final = 1.67335 3.21512e-11 Force max component initial, final = 1.61537 3.02644e-11 Final line search alpha, max atom move = 1 3.02644e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 79.42 Neigh | 0.03026 | 0.03026 | 0.03026 | 0.0 | 1.91 Comm | 0.029179 | 0.029179 | 0.029179 | 0.0 | 1.84 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.07 Other | | 0.2657 | | | 16.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1003119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003119 -329.90422 -329.90422 -68.461518 -25.369071 30.666433 -210.68192 -329.90422 0 1003200 -329.90449 -329.90449 -0.39292505 0.53201088 -0.27630562 -1.4344804 -329.90449 0 1003300 -329.90449 -329.90449 0.020240934 0.017990333 0.0081470354 0.034585433 -329.90449 0 1003400 -329.90449 -329.90449 -0.00013166271 -0.0018276122 -0.0015462713 0.0029788954 -329.90449 0 1003500 -329.90449 -329.90449 -5.7931225e-05 -2.576904e-05 -2.2240999e-05 -0.00012578364 -329.90449 0 1003600 -329.90449 -329.90449 -4.1918186e-09 3.5191923e-08 -6.8212278e-08 2.0444899e-08 -329.90449 0 1003677 -329.90449 -329.90449 -5.9417769e-09 -5.1072798e-09 5.2048371e-09 -1.7922888e-08 -329.90449 0 Loop time of 0.868234 on 1 procs for 558 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 = -329.904220887 -329.904490425 -329.904490425 Force two-norm initial, final = 0.274037 2.48106e-11 Force max component initial, final = 0.26146 2.22434e-11 Final line search alpha, max atom move = 1 2.22434e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74552 | 0.74552 | 0.74552 | 0.0 | 85.87 Neigh | 0.018492 | 0.018492 | 0.018492 | 0.0 | 2.13 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 2.47 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.08212 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1003677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003677 -329.8228 -329.8228 394.90723 -22.173792 49.274983 1157.6205 -329.8228 0 1003700 -329.83011 -329.83011 31.765203 188.68572 -57.565498 -35.824609 -329.83011 0 1003800 -329.83055 -329.83055 -0.44286845 -0.71724795 1.2237507 -1.8351081 -329.83055 0 1003900 -329.83055 -329.83055 -2.3237816 -1.2995732 -1.3902648 -4.2815068 -329.83055 0 1004000 -329.83055 -329.83055 -1.03138 -1.2147429 -1.7818336 -0.097563491 -329.83055 0 1004100 -329.83056 -329.83056 0.012769813 -0.071220821 -0.4501264 0.55965666 -329.83056 0 1004200 -329.83056 -329.83056 0.0051790727 -0.059340227 0.15773899 -0.082861546 -329.83056 0 1004300 -329.83056 -329.83056 0.021401935 0.059046903 0.11320084 -0.10804194 -329.83056 0 1004400 -329.83056 -329.83056 -0.10901827 0.043069447 -0.3261802 -0.043944039 -329.83056 0 1004500 -329.83056 -329.83056 0.00019873457 -0.0032305822 0.00031046194 0.0035163239 -329.83056 0 1004600 -329.83056 -329.83056 0.0012900833 0.0014138083 0.001748091 0.00070835061 -329.83056 0 1004700 -329.83056 -329.83056 -3.3486064e-06 -8.910691e-07 7.4797714e-07 -9.9027273e-06 -329.83056 0 1004800 -329.83056 -329.83056 1.6887788e-07 1.4049672e-07 1.1834542e-07 2.4779151e-07 -329.83056 0 1004900 -329.83056 -329.83056 -5.5359186e-10 -5.5986176e-09 1.1418201e-09 2.796022e-09 -329.83056 0 1004915 -329.83056 -329.83056 -5.8794638e-09 4.9225632e-09 -7.961376e-09 -1.4599579e-08 -329.83056 0 Loop time of 1.21876 on 1 procs for 1238 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 = -329.822799971 -329.830555645 -329.830555645 Force two-norm initial, final = 1.48769 2.19921e-11 Force max component initial, final = 1.43654 1.81149e-11 Final line search alpha, max atom move = 1 1.81149e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 83.87 Neigh | 0.04749 | 0.04749 | 0.04749 | 0.0 | 3.90 Comm | 0.028575 | 0.028575 | 0.028575 | 0.0 | 2.34 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.09 Other | | 0.1191 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004915 -329.76094 -329.76094 331.22226 -46.983611 40.531098 1000.1193 -329.76094 0 1005000 -329.7666 -329.7666 -0.49145939 -2.1374684 0.72237646 -0.059286248 -329.7666 0 1005100 -329.76665 -329.76665 1.7933224 -0.8400998 1.7659663 4.4541005 -329.76665 0 1005200 -329.76665 -329.76665 0.40220297 0.18147858 0.37897058 0.64615975 -329.76665 0 1005300 -329.76665 -329.76665 -0.48485246 0.11202192 -0.15314571 -1.4134336 -329.76665 0 1005400 -329.76665 -329.76665 -0.041564556 -0.013086772 -0.031540992 -0.080065904 -329.76665 0 1005500 -329.76665 -329.76665 -0.0042670006 -0.0023739305 -0.00073493374 -0.0096921375 -329.76665 0 1005600 -329.76665 -329.76665 -0.0016126301 -0.0021571774 -0.00025950835 -0.0024212047 -329.76665 0 1005700 -329.76665 -329.76665 1.5081803e-07 -3.8433242e-06 1.2521928e-05 -8.2261493e-06 -329.76665 0 1005800 -329.76665 -329.76665 3.1130321e-11 1.6028314e-08 1.5855787e-09 -1.7520501e-08 -329.76665 0 1005814 -329.76665 -329.76665 -2.2524962e-08 -1.893675e-08 -1.8713287e-08 -2.9924849e-08 -329.76665 0 Loop time of 0.752285 on 1 procs for 899 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 = -329.760935976 -329.766646753 -329.766646753 Force two-norm initial, final = 1.28585 5.38874e-11 Force max component initial, final = 1.24149 3.71431e-11 Final line search alpha, max atom move = 1 3.71431e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61358 | 0.61358 | 0.61358 | 0.0 | 81.56 Neigh | 0.034045 | 0.034045 | 0.034045 | 0.0 | 4.53 Comm | 0.021818 | 0.021818 | 0.021818 | 0.0 | 2.90 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.08188 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1005814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005814 -329.70886 -329.70886 264.79494 -62.52519 27.264972 829.64504 -329.70886 0 1005900 -329.71272 -329.71272 4.3940429 0.7605813 10.209944 2.2116033 -329.71272 0 1006000 -329.71276 -329.71276 -1.1550761 -1.1122146 -1.0948911 -1.2581226 -329.71276 0 1006100 -329.71276 -329.71276 0.45701951 0.38349261 0.92497595 0.062589967 -329.71276 0 1006200 -329.71276 -329.71276 -0.097544915 -0.39388456 0.46114329 -0.35989347 -329.71276 0 1006300 -329.71276 -329.71276 -0.039651295 -0.045267587 -0.031469574 -0.042216723 -329.71276 0 1006400 -329.71276 -329.71276 -0.0055001326 -0.00032541293 -0.0069772251 -0.0091977598 -329.71276 0 1006430 -329.71276 -329.71276 -0.0018584044 -0.01482722 0.0074354733 0.0018165333 -329.71276 0 Loop time of 0.56412 on 1 procs for 616 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 = -329.7088599 -329.712764662 -329.712764662 Force two-norm initial, final = 1.06794 2.65871e-05 Force max component initial, final = 1.03016 1.84173e-05 Final line search alpha, max atom move = 1 1.84173e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47927 | 0.47927 | 0.47927 | 0.0 | 84.96 Neigh | 0.02863 | 0.02863 | 0.02863 | 0.0 | 5.08 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 2.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04097 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1006430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006430 -329.66642 -329.66642 203.56942 -60.245836 14.15992 656.79416 -329.66642 0 1006500 -329.66883 -329.66883 -5.0100781 4.8649049 -10.71118 -9.1839593 -329.66883 0 1006600 -329.66887 -329.66887 -0.23880887 -1.1048622 2.64225 -2.2538145 -329.66887 0 1006700 -329.66887 -329.66887 -0.093833761 0.045165409 -0.27615826 -0.050508437 -329.66887 0 1006800 -329.66887 -329.66887 -0.00063556363 -0.0025940987 0.011816405 -0.011128997 -329.66887 0 1006900 -329.66887 -329.66887 -4.5520393e-07 -5.6076842e-06 -1.5552557e-06 5.797328e-06 -329.66887 0 1006913 -329.66887 -329.66887 -7.2623119e-08 -6.913158e-06 7.4406904e-06 -7.4540177e-07 -329.66887 0 Loop time of 0.386668 on 1 procs for 483 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 = -329.666419662 -329.668869363 -329.668869363 Force two-norm initial, final = 0.846275 1.27661e-08 Force max component initial, final = 0.81572 9.24257e-09 Final line search alpha, max atom move = 1 9.24257e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3137 | 0.3137 | 0.3137 | 0.0 | 81.13 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 6.69 Comm | 0.012162 | 0.012162 | 0.012162 | 0.0 | 3.15 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.12 Other | | 0.0344 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1006913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006913 -329.63386 -329.63386 151.60359 -37.027056 4.0728155 487.76501 -329.63386 0 1007000 -329.63521 -329.63521 -0.85614418 2.4635066 -6.5419316 1.5099925 -329.63521 0 1007100 -329.63522 -329.63522 -1.5715974 -0.7196122 -2.5468183 -1.4483617 -329.63522 0 1007200 -329.63522 -329.63522 0.053023467 0.061602582 0.05433716 0.043130659 -329.63522 0 1007300 -329.63522 -329.63522 -0.00015075891 -0.00047884702 0.00024589628 -0.00021932599 -329.63522 0 1007400 -329.63522 -329.63522 -1.2155344e-06 -2.6218679e-05 2.1141208e-05 1.4308677e-06 -329.63522 0 1007500 -329.63522 -329.63522 -1.471737e-07 8.7426884e-07 -4.3448109e-07 -8.8130885e-07 -329.63522 0 1007594 -329.63522 -329.63522 -7.3534653e-10 2.4307881e-09 7.4567835e-10 -5.3825061e-09 -329.63522 0 Loop time of 0.592739 on 1 procs for 681 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 = -329.633857676 -329.635221814 -329.635221814 Force two-norm initial, final = 0.627714 1.12635e-11 Force max component initial, final = 0.605897 6.68575e-12 Final line search alpha, max atom move = 1 6.68575e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50238 | 0.50238 | 0.50238 | 0.0 | 84.76 Neigh | 0.024047 | 0.024047 | 0.024047 | 0.0 | 4.06 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 2.76 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.11 Other | | 0.04919 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1007594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007594 -329.61185 -329.61185 105.52836 -4.3124671 -1.5786689 322.47623 -329.61185 0 1007600 -329.61226 -329.61226 56.84417 38.279713 32.90663 99.346167 -329.61226 0 1007700 -329.61246 -329.61246 2.5611439 4.9420805 -1.0894831 3.8308342 -329.61246 0 1007800 -329.61246 -329.61246 -0.31820226 -0.27092487 -0.064039733 -0.61964218 -329.61246 0 1007900 -329.61246 -329.61246 0.041534358 0.074732125 -0.087154838 0.13702579 -329.61246 0 1008000 -329.61246 -329.61246 -0.1569327 -0.1841004 -0.14872348 -0.13797422 -329.61246 0 1008072 -329.61246 -329.61246 -0.001385265 -0.00059871822 -0.0016543882 -0.0019026886 -329.61246 0 Loop time of 0.373762 on 1 procs for 478 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 = -329.611845806 -329.612456732 -329.612456732 Force two-norm initial, final = 0.41415 3.55944e-06 Force max component initial, final = 0.40063 2.36376e-06 Final line search alpha, max atom move = 1 2.36376e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3069 | 0.3069 | 0.3069 | 0.0 | 82.11 Neigh | 0.019302 | 0.019302 | 0.019302 | 0.0 | 5.16 Comm | 0.011455 | 0.011455 | 0.011455 | 0.0 | 3.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.11 Other | | 0.03556 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1008072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008072 -329.60117 -329.60117 54.656238 11.495648 -2.7204306 155.1935 -329.60117 0 1008100 -329.60131 -329.60131 -13.933609 -3.8705 -11.345029 -26.585298 -329.60131 0 1008200 -329.60132 -329.60132 0.11145763 -0.69337006 0.95192233 0.075820604 -329.60132 0 1008300 -329.60132 -329.60132 0.03871058 0.27012509 -0.042943105 -0.11105024 -329.60132 0 1008400 -329.60132 -329.60132 -0.055119256 -0.15130207 -0.32265179 0.30859609 -329.60132 0 1008500 -329.60132 -329.60132 -0.012882165 -0.1414026 0.014851366 0.08790474 -329.60132 0 1008600 -329.60132 -329.60132 -0.0035015513 0.006143288 -0.0038893728 -0.012758569 -329.60132 0 1008700 -329.60132 -329.60132 -0.001237556 -0.0015243771 -0.0013595906 -0.0008287003 -329.60132 0 1008800 -329.60132 -329.60132 0.00032097815 0.00032805133 0.00034635737 0.00028852576 -329.60132 0 1008900 -329.60132 -329.60132 1.339857e-08 9.9427941e-09 1.046369e-08 1.9789226e-08 -329.60132 0 1009000 -329.60132 -329.60132 8.8485767e-09 6.1149009e-09 4.8032742e-09 1.5627555e-08 -329.60132 0 1009005 -329.60132 -329.60132 2.4724573e-09 6.4742718e-09 5.7137192e-09 -4.7706191e-09 -329.60132 0 Loop time of 1.39546 on 1 procs for 933 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601165767 -329.601320767 -329.601320767 Force two-norm initial, final = 0.200387 1.26419e-11 Force max component initial, final = 0.192824 8.04444e-12 Final line search alpha, max atom move = 1 8.04444e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 86.63 Neigh | 0.010467 | 0.010467 | 0.010467 | 0.0 | 0.75 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 1.51 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.06 Other | | 0.1539 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1009005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009005 -329.60223 -329.60223 -5.7176024 -0.57795957 -1.0457588 -15.529089 -329.60223 0 1009100 -329.60224 -329.60224 0.44443072 0.20220777 0.47928558 0.65179881 -329.60224 0 1009200 -329.60224 -329.60224 0.012090177 0.049321106 0.17109778 -0.18414835 -329.60224 0 1009300 -329.60224 -329.60224 -0.15518456 -0.014015056 0.079964333 -0.53150296 -329.60224 0 1009400 -329.60224 -329.60224 0.069225091 0.12659959 0.028837617 0.052238064 -329.60224 0 1009500 -329.60224 -329.60224 0.0032388897 0.0051608701 0.0025560448 0.001999754 -329.60224 0 1009600 -329.60224 -329.60224 0.00024473758 0.00024698314 0.00046702606 2.0203532e-05 -329.60224 0 1009665 -329.60224 -329.60224 -2.5577348e-05 -5.0116434e-06 -6.6683374e-05 -5.0370275e-06 -329.60224 0 Loop time of 0.684087 on 1 procs for 660 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 = -329.602229648 -329.602244144 -329.602244144 Force two-norm initial, final = 0.0250449 8.43306e-08 Force max component initial, final = 0.0192955 8.28561e-08 Final line search alpha, max atom move = 1 8.28561e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61263 | 0.61263 | 0.61263 | 0.0 | 89.55 Neigh | 0.0025463 | 0.0025463 | 0.0025463 | 0.0 | 0.37 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 2.29 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.05243 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1009665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009665 -329.61499 -329.61499 -63.116389 -10.296127 0.63938643 -179.69243 -329.61499 0 1009700 -329.61519 -329.61519 1.4065188 2.6302156 1.4827445 0.10659636 -329.61519 0 1009800 -329.6152 -329.6152 2.3192485 1.1044755 2.4682395 3.3850305 -329.6152 0 1009900 -329.6152 -329.6152 -0.19823313 0.35018233 -1.0337789 0.088897224 -329.6152 0 1010000 -329.6152 -329.6152 -0.017558078 -0.11287399 0.060924258 -0.00072450123 -329.6152 0 1010100 -329.6152 -329.6152 0.0047825969 0.012741717 0.0071387369 -0.005532663 -329.6152 0 1010200 -329.6152 -329.6152 3.2891965e-05 3.9505638e-06 7.3363385e-05 2.1361946e-05 -329.6152 0 1010300 -329.6152 -329.6152 5.1954674e-06 3.2397526e-06 7.2109093e-06 5.1357404e-06 -329.6152 0 1010400 -329.6152 -329.6152 9.0788558e-10 3.3897607e-10 5.5122147e-11 2.3295585e-09 -329.6152 0 1010419 -329.6152 -329.6152 -2.8621983e-08 1.670778e-08 -2.2140092e-08 -8.0433636e-08 -329.6152 0 Loop time of 0.624765 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.614992301 -329.615198096 -329.615198096 Force two-norm initial, final = 0.231335 1.06916e-10 Force max component initial, final = 0.223273 9.99418e-11 Final line search alpha, max atom move = 1 9.99418e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53225 | 0.53225 | 0.53225 | 0.0 | 85.19 Neigh | 0.01214 | 0.01214 | 0.01214 | 0.0 | 1.94 Comm | 0.018651 | 0.018651 | 0.018651 | 0.0 | 2.99 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.12 Other | | 0.0608 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1010419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010419 -329.63902 -329.63902 -107.57484 7.9248909 -0.45210871 -330.1973 -329.63902 0 1010500 -329.63969 -329.63969 -0.66682527 -0.37151221 -1.495579 -0.13338459 -329.63969 0 1010600 -329.6397 -329.6397 -1.0202934 -0.8452751 -1.7705222 -0.44508299 -329.6397 0 1010700 -329.6397 -329.6397 -0.035347189 -0.079065761 -0.02637748 -0.00059832728 -329.6397 0 1010800 -329.6397 -329.6397 -0.0024271426 0.016133879 0.0059319133 -0.02934722 -329.6397 0 1010900 -329.6397 -329.6397 -0.00066333297 -0.0020230034 -0.022300949 0.022333953 -329.6397 0 1011000 -329.6397 -329.6397 -0.00066464684 0.00083132735 -0.0026454826 -0.00017978525 -329.6397 0 1011067 -329.6397 -329.6397 0.00090491909 0.0012550665 0.00044025715 0.0010194336 -329.6397 0 Loop time of 0.775314 on 1 procs for 648 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 = -329.639017583 -329.639700612 -329.639700612 Force two-norm initial, final = 0.424105 2.08804e-06 Force max component initial, final = 0.410256 1.55918e-06 Final line search alpha, max atom move = 1 1.55918e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63556 | 0.63556 | 0.63556 | 0.0 | 81.97 Neigh | 0.026411 | 0.026411 | 0.026411 | 0.0 | 3.41 Comm | 0.044022 | 0.044022 | 0.044022 | 0.0 | 5.68 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.09 Other | | 0.06854 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1011067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011067 -329.67361 -329.67361 -146.87509 38.354949 -5.9107004 -473.06953 -329.67361 0 1011100 -329.67498 -329.67498 7.6271286 53.120742 -21.417162 -8.822194 -329.67498 0 1011200 -329.67504 -329.67504 0.91698932 -0.82531443 0.90140212 2.6748803 -329.67504 0 1011300 -329.67504 -329.67504 0.61432136 0.46909432 0.59482045 0.7790493 -329.67504 0 1011400 -329.67504 -329.67504 0.28003824 0.60868391 0.15536972 0.076061081 -329.67504 0 1011500 -329.67504 -329.67504 0.046788192 0.028605879 0.12255323 -0.010794537 -329.67504 0 1011600 -329.67504 -329.67504 0.0054464297 -0.0065605333 -0.0077368429 0.030636665 -329.67504 0 1011608 -329.67504 -329.67504 0.0026411848 0.010582333 0.00038146799 -0.0030402461 -329.67504 0 Loop time of 0.806512 on 1 procs for 541 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 = -329.67361195 -329.675036917 -329.675036917 Force two-norm initial, final = 0.609194 3.13882e-05 Force max component initial, final = 0.587709 1.31441e-05 Final line search alpha, max atom move = 1 1.31441e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64658 | 0.64658 | 0.64658 | 0.0 | 80.17 Neigh | 0.041722 | 0.041722 | 0.041722 | 0.0 | 5.17 Comm | 0.015658 | 0.015658 | 0.015658 | 0.0 | 1.94 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.08 Other | | 0.1018 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1011608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011608 -329.71828 -329.71828 -192.31266 55.457211 -15.395415 -616.99978 -329.71828 0 1011700 -329.72074 -329.72074 -1.6752669 0.22310102 -3.7163809 -1.5325207 -329.72074 0 1011800 -329.72076 -329.72076 0.63724949 -0.20435349 1.6439327 0.47216928 -329.72076 0 1011900 -329.72076 -329.72076 0.48974151 -0.56625143 1.2140093 0.82146668 -329.72076 0 1012000 -329.72076 -329.72076 -0.33191937 0.58321161 -0.63548733 -0.94348239 -329.72076 0 1012100 -329.72076 -329.72076 -0.15719898 -0.23768077 -0.086821738 -0.14709445 -329.72076 0 1012200 -329.72076 -329.72076 -0.011526693 -0.050082569 0.047481575 -0.031979085 -329.72076 0 1012300 -329.72076 -329.72076 -0.0073438446 -0.0057997581 -0.00085910349 -0.015372672 -329.72076 0 1012400 -329.72076 -329.72076 5.308405e-07 3.1026656e-06 -8.9445571e-07 -6.1568841e-07 -329.72076 0 1012500 -329.72076 -329.72076 -3.8666283e-10 -4.0738366e-08 2.5946988e-09 3.6983679e-08 -329.72076 0 1012567 -329.72076 -329.72076 1.4820382e-08 3.2369465e-08 2.8378977e-09 9.2537824e-09 -329.72076 0 Loop time of 1.208 on 1 procs for 959 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 = -329.718284007 -329.720757369 -329.720757369 Force two-norm initial, final = 0.794987 4.3919e-11 Force max component initial, final = 0.766412 4.01966e-11 Final line search alpha, max atom move = 1 4.01966e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96781 | 0.96781 | 0.96781 | 0.0 | 80.12 Neigh | 0.082084 | 0.082084 | 0.082084 | 0.0 | 6.80 Comm | 0.026886 | 0.026886 | 0.026886 | 0.0 | 2.23 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.09 Other | | 0.13 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012567 -329.77308 -329.77308 -246.81528 50.808378 -27.313816 -763.94039 -329.77308 0 1012600 -329.77675 -329.77675 -4.2276478 -5.7351275 -9.1477592 2.1999434 -329.77675 0 1012700 -329.77694 -329.77694 14.404609 25.242482 1.810202 16.161144 -329.77694 0 1012800 -329.77695 -329.77695 0.95173972 -0.52069332 1.8332003 1.5427121 -329.77695 0 1012900 -329.77695 -329.77695 0.40211728 0.081990178 0.85351319 0.27084846 -329.77695 0 1013000 -329.77695 -329.77695 0.012099635 0.010694754 0.017355358 0.0082487922 -329.77695 0 1013086 -329.77695 -329.77695 -6.6572689e-05 -0.0010013344 -0.00021220151 0.0010138178 -329.77695 0 Loop time of 0.524896 on 1 procs for 519 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773076402 -329.776948862 -329.776948862 Force two-norm initial, final = 0.982512 9.54255e-06 Force max component initial, final = 0.948761 2.34162e-06 Final line search alpha, max atom move = 1 2.34162e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40757 | 0.40757 | 0.40757 | 0.0 | 77.65 Neigh | 0.052931 | 0.052931 | 0.052931 | 0.0 | 10.08 Comm | 0.01706 | 0.01706 | 0.01706 | 0.0 | 3.25 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.11 Other | | 0.04666 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013086 -329.83853 -329.83853 -305.29955 30.324362 -38.829275 -907.39374 -329.83853 0 1013100 -329.8435 -329.8435 15.398835 84.970109 7.1680021 -45.941608 -329.8435 0 1013200 -329.84411 -329.84411 -4.119082 -9.4824816 -5.1570763 2.282312 -329.84411 0 1013300 -329.84412 -329.84412 -5.916173 -6.86198 -3.4174923 -7.4690466 -329.84412 0 1013400 -329.84412 -329.84412 0.24832415 -0.073825223 0.42262228 0.3961754 -329.84412 0 1013500 -329.84412 -329.84412 0.021789291 0.07022376 0.014972097 -0.019827982 -329.84412 0 1013600 -329.84412 -329.84412 0.010297966 0.070753201 -0.0098712424 -0.029988059 -329.84412 0 1013700 -329.84412 -329.84412 0.0025958816 -0.00050130569 0.0054445048 0.0028444458 -329.84412 0 1013800 -329.84412 -329.84412 1.7493375e-05 0.00012031645 -6.2496537e-05 -5.3397861e-06 -329.84412 0 1013900 -329.84412 -329.84412 -5.1895568e-09 -1.6429803e-07 -2.2892204e-07 3.776514e-07 -329.84412 0 1013926 -329.84412 -329.84412 1.8670681e-08 4.5769563e-09 2.6326855e-08 2.5108232e-08 -329.84412 0 Loop time of 1.11302 on 1 procs for 840 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 = -329.838526063 -329.844118291 -329.844118291 Force two-norm initial, final = 1.16516 8.97978e-11 Force max component initial, final = 1.12665 3.26795e-11 Final line search alpha, max atom move = 1 3.26795e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94519 | 0.94519 | 0.94519 | 0.0 | 84.92 Neigh | 0.063075 | 0.063075 | 0.063075 | 0.0 | 5.67 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 2.31 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.09 Other | | 0.07779 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 114 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 : 1013926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013926 -329.91516 -329.91516 -357.14468 5.5538062 -45.637244 -1031.3506 -329.91516 0 1014000 -329.92251 -329.92251 -21.711174 -28.632605 -7.3721313 -29.128784 -329.92251 0 1014100 -329.9226 -329.9226 -0.70027854 -8.1442933 -7.0903196 13.133777 -329.9226 0 1014200 -329.9226 -329.9226 -0.92170625 -0.18435343 -1.6213962 -0.95936912 -329.9226 0 1014300 -329.9226 -329.9226 0.0090987155 0.060713758 0.23492424 -0.26834185 -329.9226 0 1014400 -329.9226 -329.9226 0.0091919517 -0.011110148 -0.033944706 0.072630709 -329.9226 0 1014500 -329.9226 -329.9226 0.03454483 0.029595682 0.035049892 0.038988916 -329.9226 0 1014508 -329.9226 -329.9226 -0.010295744 -0.0026742668 -0.0072398992 -0.020973066 -329.9226 0 Loop time of 0.580088 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.91515664 -329.922597977 -329.922597977 Force two-norm initial, final = 1.32401 4.7048e-05 Force max component initial, final = 1.28018 2.60368e-05 Final line search alpha, max atom move = 1 2.60368e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46128 | 0.46128 | 0.46128 | 0.0 | 79.52 Neigh | 0.043975 | 0.043975 | 0.043975 | 0.0 | 7.58 Comm | 0.018816 | 0.018816 | 0.018816 | 0.0 | 3.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.12 Other | | 0.05521 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014508 -330.0024 -330.0024 -390.61195 -12.684141 -43.38313 -1115.7686 -330.0024 0 1014600 -330.01141 -330.01141 -1.2748867 -7.2569723 -1.1727675 4.6050798 -330.01141 0 1014700 -330.01147 -330.01147 2.2139055 3.6638696 6.3671074 -3.3892605 -330.01147 0 1014800 -330.01147 -330.01147 -0.22285539 -0.28199408 -0.17789759 -0.20867448 -330.01147 0 1014900 -330.01147 -330.01147 -0.022878207 -0.073645761 -0.014456706 0.019467847 -330.01147 0 1014910 -330.01147 -330.01147 -0.0017721558 0.030026491 -0.015601551 -0.019741408 -330.01147 0 Loop time of 0.425003 on 1 procs for 402 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 = -330.002398436 -330.011471421 -330.011471421 Force two-norm initial, final = 1.43354 4.91445e-05 Force max component initial, final = 1.38449 3.72377e-05 Final line search alpha, max atom move = 1 3.72377e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32445 | 0.32445 | 0.32445 | 0.0 | 76.34 Neigh | 0.050101 | 0.050101 | 0.050101 | 0.0 | 11.79 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 3.26 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.12 Other | | 0.03599 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 119 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 : 1014910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014910 -330.09758 -330.09758 -404.27433 -28.856218 -32.124194 -1151.8426 -330.09758 0 1015000 -330.10773 -330.10773 -14.029886 -24.005837 1.811388 -19.89521 -330.10773 0 1015100 -330.10779 -330.10779 -2.404396 -2.5953008 -3.8820305 -0.7358565 -330.10779 0 1015200 -330.10779 -330.10779 2.1718188 2.6960602 -0.28975024 4.1091465 -330.10779 0 1015300 -330.10779 -330.10779 -0.4296101 -0.064233956 -0.76579865 -0.45879771 -330.10779 0 1015400 -330.10779 -330.10779 -0.43607119 -0.15413431 -0.27107776 -0.88300149 -330.10779 0 1015500 -330.10779 -330.10779 -0.096098164 -0.15318351 -0.1932822 0.058171212 -330.10779 0 1015600 -330.10779 -330.10779 -0.049033627 -0.025106443 -0.0060891601 -0.11590528 -330.10779 0 1015700 -330.10779 -330.10779 0.019369117 0.0028606486 -0.00074128752 0.05598799 -330.10779 0 1015800 -330.10779 -330.10779 0.00079675335 0.00085498 0.00085460085 0.0006806792 -330.10779 0 1015900 -330.10779 -330.10779 1.4887824e-07 6.0825996e-07 -1.6765392e-06 1.5149139e-06 -330.10779 0 1016000 -330.10779 -330.10779 3.0935087e-08 1.0089724e-07 2.5415659e-07 -2.6224856e-07 -330.10779 0 1016099 -330.10779 -330.10779 -6.1936617e-10 -1.7356362e-09 -1.8734066e-10 6.4878394e-11 -330.10779 0 Loop time of 1.45089 on 1 procs for 1189 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 = -330.097577392 -330.107792806 -330.107792806 Force two-norm initial, final = 1.48208 8.16434e-12 Force max component initial, final = 1.42874 2.6532e-12 Final line search alpha, max atom move = 1 2.6532e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 84.24 Neigh | 0.046154 | 0.046154 | 0.046154 | 0.0 | 3.18 Comm | 0.034887 | 0.034887 | 0.034887 | 0.0 | 2.40 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.09 Other | | 0.1459 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1016099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016099 -330.19605 -330.19605 -404.04972 -56.567966 -14.498722 -1141.0825 -330.19605 0 1016100 -330.19658 -330.19658 339.87335 493.24743 508.663 17.709632 -330.19658 0 1016200 -330.2067 -330.2067 -1.4705895 -5.7459327 14.004992 -12.670828 -330.2067 0 1016300 -330.20676 -330.20676 1.7777398 1.4667294 1.640713 2.2257771 -330.20676 0 1016400 -330.20676 -330.20676 -0.22897422 -0.6044572 -0.076159943 -0.0063055261 -330.20676 0 1016500 -330.20676 -330.20676 -0.014933029 0.0023380452 -0.021593971 -0.02554316 -330.20676 0 1016526 -330.20676 -330.20676 -0.00135045 -0.00090080255 0.0092096693 -0.012360217 -330.20676 0 Loop time of 0.493129 on 1 procs for 427 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 = -330.196052106 -330.206763012 -330.206763012 Force two-norm initial, final = 1.47165 2.01278e-05 Force max component initial, final = 1.41489 1.53297e-05 Final line search alpha, max atom move = 1 1.53297e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3757 | 0.3757 | 0.3757 | 0.0 | 76.19 Neigh | 0.061679 | 0.061679 | 0.061679 | 0.0 | 12.51 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 3.17 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.03952 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 137 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 : 1016526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016526 -330.29171 -330.29171 -385.89015 -94.068312 12.155997 -1075.7581 -330.29171 0 1016600 -330.30183 -330.30183 -5.3104607 -2.4094947 -8.0814946 -5.4403928 -330.30183 0 1016700 -330.30199 -330.30199 -2.7663147 -3.620636 -5.000301 0.32199298 -330.30199 0 1016800 -330.30199 -330.30199 -0.28719128 -1.1964429 -0.42398798 0.75885698 -330.30199 0 1016866 -330.30199 -330.30199 -0.1030583 -0.18620769 -0.068153825 -0.054813399 -330.30199 0 Loop time of 0.442521 on 1 procs for 340 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 = -330.291709814 -330.301988615 -330.301988615 Force two-norm initial, final = 1.39294 0.000258172 Force max component initial, final = 1.33343 0.000230688 Final line search alpha, max atom move = 1 0.000230688 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33558 | 0.33558 | 0.33558 | 0.0 | 75.83 Neigh | 0.034981 | 0.034981 | 0.034981 | 0.0 | 7.91 Comm | 0.011605 | 0.011605 | 0.011605 | 0.0 | 2.62 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.09 Other | | 0.0599 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 1016866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016866 -330.37696 -330.37696 -339.11165 -131.62011 49.522944 -935.23779 -330.37696 0 1016900 -330.38503 -330.38503 -32.505681 6.1830294 -51.744518 -51.955554 -330.38503 0 1017000 -330.3855 -330.3855 -8.4617046 0.91675341 -21.31834 -4.9835272 -330.3855 0 1017100 -330.38552 -330.38552 -0.051823741 0.10619188 -0.14187886 -0.11978425 -330.38552 0 1017200 -330.38552 -330.38552 -0.049134217 -0.06046 0.23201147 -0.31895412 -330.38552 0 1017300 -330.38552 -330.38552 -0.00046170781 -0.0019395448 -0.0022113102 0.0027657315 -330.38552 0 1017311 -330.38552 -330.38552 0.0013237024 0.00088696796 0.0014428396 0.0016412996 -330.38552 0 Loop time of 0.491824 on 1 procs for 445 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 = -330.376955558 -330.385516048 -330.385516048 Force two-norm initial, final = 1.22095 3.68004e-06 Force max component initial, final = 1.15888 2.03433e-06 Final line search alpha, max atom move = 1 2.03433e-06 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37125 | 0.37125 | 0.37125 | 0.0 | 75.49 Neigh | 0.056747 | 0.056747 | 0.056747 | 0.0 | 11.54 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 3.24 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.11 Other | | 0.04724 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 131 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 : 1017311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017311 -330.44344 -330.44344 -251.761 -156.74141 92.860958 -691.40255 -330.44344 0 1017400 -330.44882 -330.44882 28.430862 47.308754 28.825556 9.1582777 -330.44882 0 1017500 -330.44885 -330.44885 -0.50824848 0.62032719 -0.57411079 -1.5709618 -330.44885 0 1017600 -330.44885 -330.44885 0.6370631 1.0644135 -0.22141296 1.0681888 -330.44885 0 1017700 -330.44885 -330.44885 0.62845991 0.91827408 0.16933567 0.79776999 -330.44885 0 1017800 -330.44885 -330.44885 0.12855799 0.42941089 -0.2718448 0.22810787 -330.44885 0 1017900 -330.44885 -330.44885 0.017053898 0.055430806 0.023837392 -0.028106504 -330.44885 0 1018000 -330.44885 -330.44885 0.092919578 -0.0063313692 0.11658222 0.16850789 -330.44885 0 1018100 -330.44885 -330.44885 0.0028813792 0.0038214648 0.0036308864 0.0011917865 -330.44885 0 1018200 -330.44885 -330.44885 3.0399907e-07 1.3722252e-06 2.0349917e-06 -2.4952197e-06 -330.44885 0 1018300 -330.44885 -330.44885 -2.7001561e-07 -2.0322237e-07 -2.9928809e-07 -3.0753637e-07 -330.44885 0 1018400 -330.44885 -330.44885 7.3229359e-09 5.2788398e-09 -2.9313684e-09 1.9621336e-08 -330.44885 0 1018422 -330.44885 -330.44885 2.9489553e-10 4.8369153e-09 4.7886368e-09 -8.7408655e-09 -330.44885 0 Loop time of 1.23627 on 1 procs for 1111 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 = -330.443438502 -330.44884841 -330.44884841 Force two-norm initial, final = 0.923063 1.43437e-11 Force max component initial, final = 0.856491 1.08306e-11 Final line search alpha, max atom move = 1 1.08306e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0472 | 1.0472 | 1.0472 | 0.0 | 84.70 Neigh | 0.055864 | 0.055864 | 0.055864 | 0.0 | 4.52 Comm | 0.031333 | 0.031333 | 0.031333 | 0.0 | 2.53 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.10 Other | | 0.1004 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1018422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018422 -330.48449 -330.48449 -124.83415 -156.42744 135.56586 -353.64087 -330.48449 0 1018500 -330.48619 -330.48619 5.3226385 24.419067 27.261494 -35.712645 -330.48619 0 1018600 -330.48622 -330.48622 -1.2887703 0.52342145 -1.7575619 -2.6321706 -330.48622 0 1018700 -330.48622 -330.48622 -0.86065417 -2.2912378 -0.15568797 -0.13503672 -330.48622 0 1018800 -330.48622 -330.48622 -0.023074179 0.26029714 -0.28605205 -0.043467627 -330.48622 0 1018900 -330.48622 -330.48622 0.037435974 -0.0084042815 0.11479766 0.0059145481 -330.48622 0 1019000 -330.48622 -330.48622 0.0064450615 0.0098766542 0.0044613283 0.0049972019 -330.48622 0 1019100 -330.48622 -330.48622 0.0011380322 0.0053635591 -0.0011892691 -0.00076019351 -330.48622 0 1019200 -330.48622 -330.48622 -2.8247701e-06 8.5092865e-06 1.1221798e-05 -2.8205395e-05 -330.48622 0 1019300 -330.48622 -330.48622 -3.8230645e-08 -9.4640981e-09 -1.0857542e-07 3.3475829e-09 -330.48622 0 1019385 -330.48622 -330.48622 -4.6369799e-08 -5.6564072e-08 -3.5659826e-08 -4.6885497e-08 -330.48622 0 Loop time of 1.02791 on 1 procs for 963 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 = -330.484488122 -330.486220126 -330.486220126 Force two-norm initial, final = 0.52655 1.01744e-10 Force max component initial, final = 0.437981 7.00519e-11 Final line search alpha, max atom move = 1 7.00519e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87387 | 0.87387 | 0.87387 | 0.0 | 85.01 Neigh | 0.027503 | 0.027503 | 0.027503 | 0.0 | 2.68 Comm | 0.027556 | 0.027556 | 0.027556 | 0.0 | 2.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.11 Other | | 0.09765 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1019385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019385 -330.49812 -330.49812 -8.9777723 -157.78099 175.91009 -45.062414 -330.49812 0 1019400 -330.49825 -330.49825 0.80811338 -1.0687264 3.8020142 -0.30894766 -330.49825 0 1019500 -330.49826 -330.49826 0.77670871 0.49145586 1.2768742 0.56179605 -330.49826 0 1019600 -330.49826 -330.49826 -0.53437581 -1.2061541 0.085569699 -0.48254308 -330.49826 0 1019700 -330.49826 -330.49826 -0.018353556 -0.018130705 0.23197862 -0.26890858 -330.49826 0 1019800 -330.49826 -330.49826 -0.018762812 0.099195287 -0.013369925 -0.1421138 -330.49826 0 1019900 -330.49826 -330.49826 -0.0003029449 -0.00020944037 -0.011907931 0.011208537 -330.49826 0 1020000 -330.49826 -330.49826 -0.0058800071 -0.004028971 -0.0072012833 -0.006409767 -330.49826 0 1020093 -330.49826 -330.49826 -1.2895335e-07 0.00010338918 3.5356304e-05 -0.00013913235 -330.49826 0 Loop time of 0.663595 on 1 procs for 708 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 = -330.498116475 -330.498260776 -330.498260776 Force two-norm initial, final = 0.29996 2.34105e-07 Force max component initial, final = 0.217835 1.72297e-07 Final line search alpha, max atom move = 1 1.72297e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54571 | 0.54571 | 0.54571 | 0.0 | 82.24 Neigh | 0.013069 | 0.013069 | 0.013069 | 0.0 | 1.97 Comm | 0.039762 | 0.039762 | 0.039762 | 0.0 | 5.99 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.12 Other | | 0.06413 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1020093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020093 -330.48716 -330.48716 97.672984 -172.86211 225.56851 240.31255 -330.48716 0 1020100 -330.48767 -330.48767 34.525978 20.426558 49.11341 34.037965 -330.48767 0 1020200 -330.48779 -330.48779 -0.84076054 -0.60617577 -1.1902793 -0.72582654 -330.48779 0 1020300 -330.48779 -330.48779 -0.52060296 -1.6362637 0.025666151 0.048788696 -330.48779 0 1020400 -330.48779 -330.48779 -0.12762596 -0.05752017 -0.37968008 0.054322368 -330.48779 0 1020500 -330.48779 -330.48779 -0.029573198 -0.22132623 0.19491 -0.062303361 -330.48779 0 1020600 -330.48779 -330.48779 1.500734e-05 -0.00033525534 0.00021658119 0.00016369617 -330.48779 0 1020700 -330.48779 -330.48779 5.1783299e-06 9.4788685e-05 2.2296394e-05 -0.00010155009 -330.48779 0 1020705 -330.48779 -330.48779 -1.5484354e-06 -3.8789086e-06 3.9753945e-06 -4.741792e-06 -330.48779 0 Loop time of 0.798654 on 1 procs for 612 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 = -330.487157451 -330.487792971 -330.487792971 Force two-norm initial, final = 0.47022 2.96405e-08 Force max component initial, final = 0.297584 7.10333e-09 Final line search alpha, max atom move = 1 7.10333e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66129 | 0.66129 | 0.66129 | 0.0 | 82.80 Neigh | 0.016029 | 0.016029 | 0.016029 | 0.0 | 2.01 Comm | 0.04924 | 0.04924 | 0.04924 | 0.0 | 6.17 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.09 Other | | 0.07125 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1020705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020705 -330.45793 -330.45793 166.11955 -186.73165 248.65342 436.43689 -330.45793 0 1020800 -330.45962 -330.45962 -0.12606459 -4.9226248 8.7769614 -4.2325304 -330.45962 0 1020900 -330.45963 -330.45963 0.23130449 -0.053403655 0.11672453 0.6305926 -330.45963 0 1021000 -330.45963 -330.45963 0.28121365 0.69525589 1.0683377 -0.91995259 -330.45963 0 1021100 -330.45963 -330.45963 -0.0044526061 -0.016716526 -0.0018123436 0.0051710517 -330.45963 0 1021200 -330.45963 -330.45963 0.0021122336 0.00046393657 0.0086710867 -0.0027983224 -330.45963 0 1021300 -330.45963 -330.45963 -6.0821476e-05 4.4498918e-06 -0.00047388527 0.00028697095 -330.45963 0 1021400 -330.45963 -330.45963 4.1704654e-07 8.172407e-07 2.9769706e-06 -2.5430716e-06 -330.45963 0 1021500 -330.45963 -330.45963 -4.6628692e-09 -1.2259748e-07 1.6207125e-07 -5.3462375e-08 -330.45963 0 1021600 -330.45963 -330.45963 9.73533e-10 -9.4031714e-10 3.4408769e-09 4.2003925e-10 -330.45963 0 1021686 -330.45963 -330.45963 -2.0467836e-09 -3.3788188e-09 -6.0943213e-10 -2.1520999e-09 -330.45963 0 Loop time of 1.03363 on 1 procs for 981 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 = -330.45792756 -330.45963189 -330.45963189 Force two-norm initial, final = 0.683657 5.49176e-12 Force max component initial, final = 0.540489 4.18625e-12 Final line search alpha, max atom move = 1 4.18625e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.884 | 0.884 | 0.884 | 0.0 | 85.52 Neigh | 0.031744 | 0.031744 | 0.031744 | 0.0 | 3.07 Comm | 0.027465 | 0.027465 | 0.027465 | 0.0 | 2.66 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.11 Other | | 0.08905 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1021686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021686 -330.41822 -330.41822 189.52754 -191.18766 241.28658 518.48369 -330.41822 0 1021700 -330.42023 -330.42023 -5.7899344 -10.672341 -16.276206 9.5787435 -330.42023 0 1021800 -330.42047 -330.42047 -1.9464552 1.6012071 -2.9932048 -4.4473679 -330.42047 0 1021900 -330.42047 -330.42047 -0.015078648 -0.38900891 0.60545096 -0.26167799 -330.42047 0 1022000 -330.42047 -330.42047 -0.40823915 0.019669357 -0.17876794 -1.0656189 -330.42047 0 1022100 -330.42047 -330.42047 -0.0015725359 -0.010725507 -0.027173797 0.033181696 -330.42047 0 1022200 -330.42047 -330.42047 -0.00098727517 -0.00044216849 0.014942712 -0.017462369 -330.42047 0 1022300 -330.42047 -330.42047 -1.8438088e-06 -4.2578711e-06 -4.0530188e-06 2.7794635e-06 -330.42047 0 1022400 -330.42047 -330.42047 -2.4646746e-08 -1.5058773e-07 5.339663e-09 7.1307831e-08 -330.42047 0 1022451 -330.42047 -330.42047 -1.5688733e-07 -9.7666874e-08 -5.3723701e-07 1.6424189e-07 -330.42047 0 Loop time of 0.992835 on 1 procs for 765 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 = -330.418215341 -330.420470779 -330.420470779 Force two-norm initial, final = 0.771691 7.07898e-10 Force max component initial, final = 0.642169 6.65363e-10 Final line search alpha, max atom move = 1 6.65363e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84205 | 0.84205 | 0.84205 | 0.0 | 84.81 Neigh | 0.025057 | 0.025057 | 0.025057 | 0.0 | 2.52 Comm | 0.037432 | 0.037432 | 0.037432 | 0.0 | 3.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.09 Other | | 0.08726 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 57 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 : 1022451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022451 -330.3744 -330.3744 188.11579 -178.03048 216.84335 525.53451 -330.3744 0 1022500 -330.37659 -330.37659 -2.1646307 2.7959393 -20.382956 11.093124 -330.37659 0 1022600 -330.37664 -330.37664 -3.856344 -4.5320295 -4.8745492 -2.1624532 -330.37664 0 1022700 -330.37664 -330.37664 -0.408338 -0.5858581 -0.45513562 -0.18402029 -330.37664 0 1022800 -330.37664 -330.37664 -0.29029024 -0.19652961 -0.27996899 -0.39437211 -330.37664 0 1022900 -330.37664 -330.37664 0.00055847115 0.009890294 0.00018965115 -0.0084045316 -330.37664 0 1023000 -330.37664 -330.37664 4.1376087e-05 -2.9046674e-05 0.00012178987 3.1385066e-05 -330.37664 0 1023100 -330.37664 -330.37664 2.8205898e-06 2.6382064e-06 2.5147382e-06 3.3088248e-06 -330.37664 0 1023200 -330.37664 -330.37664 -7.1269023e-09 1.1577786e-08 -3.3603683e-08 6.4518998e-10 -330.37664 0 1023257 -330.37664 -330.37664 1.113158e-08 1.292267e-08 4.5665657e-09 1.5905503e-08 -330.37664 0 Loop time of 0.896983 on 1 procs for 806 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 = -330.374402909 -330.376636282 -330.376636282 Force two-norm initial, final = 0.763527 2.71378e-11 Force max component initial, final = 0.650982 1.96994e-11 Final line search alpha, max atom move = 1 1.96994e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7398 | 0.7398 | 0.7398 | 0.0 | 82.48 Neigh | 0.047488 | 0.047488 | 0.047488 | 0.0 | 5.29 Comm | 0.036531 | 0.036531 | 0.036531 | 0.0 | 4.07 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.07226 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1023257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023257 -330.33156 -330.33156 174.58707 -141.95459 183.66743 482.04835 -330.33156 0 1023300 -330.33335 -330.33335 1.3194043 -0.26388368 -0.1394599 4.3615566 -330.33335 0 1023400 -330.3334 -330.3334 6.3232669 2.6745662 9.0642419 7.2309926 -330.3334 0 1023500 -330.3334 -330.3334 -0.93709635 -0.7992796 -1.7207401 -0.29126929 -330.3334 0 1023600 -330.3334 -330.3334 0.21461162 0.95033355 -0.49154373 0.18504504 -330.3334 0 1023700 -330.3334 -330.3334 -0.018623526 -0.012995852 -0.0092042446 -0.033670482 -330.3334 0 1023800 -330.3334 -330.3334 -0.00041872664 0.00075868412 0.00044944037 -0.0024643044 -330.3334 0 1023900 -330.3334 -330.3334 -0.00037513967 0.0010048724 -0.00028216479 -0.0018481266 -330.3334 0 1024000 -330.3334 -330.3334 2.1075951e-05 2.5504768e-05 1.9667049e-05 1.8056035e-05 -330.3334 0 1024030 -330.3334 -330.3334 -3.2384529e-07 -3.2982495e-07 -3.2639314e-07 -3.1531777e-07 -330.3334 0 Loop time of 0.786517 on 1 procs for 773 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 = -330.331560766 -330.333402344 -330.333402344 Force two-norm initial, final = 0.686643 6.97653e-10 Force max component initial, final = 0.597189 4.0874e-10 Final line search alpha, max atom move = 1 4.0874e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64314 | 0.64314 | 0.64314 | 0.0 | 81.77 Neigh | 0.06884 | 0.06884 | 0.06884 | 0.0 | 8.75 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 2.35 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.05522 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1024030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024030 -330.29377 -330.29377 155.97769 -83.140517 146.29888 404.77469 -330.29377 0 1024100 -330.29504 -330.29504 -0.54112907 -3.4155678 -1.2647761 3.0569567 -330.29504 0 1024200 -330.29506 -330.29506 -0.33782422 -0.36805269 -0.37443674 -0.27098322 -330.29506 0 1024300 -330.29506 -330.29506 -0.25432761 -0.24582701 -0.13805777 -0.37909807 -330.29506 0 1024400 -330.29506 -330.29506 0.036483978 -0.037512661 -0.14452412 0.29148871 -330.29506 0 1024500 -330.29506 -330.29506 0.03815251 0.085411778 0.13149953 -0.10245378 -330.29506 0 1024600 -330.29506 -330.29506 0.013576004 -0.03054655 -0.01893452 0.090209081 -330.29506 0 1024700 -330.29506 -330.29506 0.0086742749 0.046225755 0.010348827 -0.030551757 -330.29506 0 1024800 -330.29506 -330.29506 0.0030867396 0.0053276052 0.00051767903 0.0034149347 -330.29506 0 1024883 -330.29506 -330.29506 -0.0031135438 -0.0029833191 -0.0033718792 -0.0029854332 -330.29506 0 Loop time of 0.742312 on 1 procs for 853 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 = -330.293767787 -330.295061128 -330.295061128 Force two-norm initial, final = 0.563705 6.70313e-06 Force max component initial, final = 0.501517 4.17803e-06 Final line search alpha, max atom move = 1 4.17803e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6275 | 0.6275 | 0.6275 | 0.0 | 84.53 Neigh | 0.019932 | 0.019932 | 0.019932 | 0.0 | 2.69 Comm | 0.035106 | 0.035106 | 0.035106 | 0.0 | 4.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.05888 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024883 -330.26421 -330.26421 129.25286 -20.506236 105.42637 302.83845 -330.26421 0 1024900 -330.26489 -330.26489 9.097805 31.506333 -43.11598 38.903062 -330.26489 0 1025000 -330.26495 -330.26495 -2.0285152 1.2127823 -2.7757179 -4.5226101 -330.26495 0 1025100 -330.26495 -330.26495 -0.6396321 -0.56978077 -1.4240161 0.074900543 -330.26495 0 1025200 -330.26495 -330.26495 -0.43211022 -0.83554081 0.065377838 -0.5261677 -330.26495 0 1025300 -330.26495 -330.26495 -0.19679665 -0.015004921 -0.31113003 -0.26425501 -330.26495 0 1025400 -330.26495 -330.26495 -0.0011808236 0.018608197 -0.00025722828 -0.02189344 -330.26495 0 1025500 -330.26495 -330.26495 -0.0001786633 0.0024504752 -0.0014758599 -0.0015106052 -330.26495 0 1025548 -330.26495 -330.26495 -0.00011509604 -0.00017599234 -7.0538432e-06 -0.00016224194 -330.26495 0 Loop time of 0.596037 on 1 procs for 665 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 = -330.264209034 -330.264946762 -330.264946762 Force two-norm initial, final = 0.414227 3.33923e-07 Force max component initial, final = 0.375259 2.1811e-07 Final line search alpha, max atom move = 1 2.1811e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51389 | 0.51389 | 0.51389 | 0.0 | 86.22 Neigh | 0.017576 | 0.017576 | 0.017576 | 0.0 | 2.95 Comm | 0.015638 | 0.015638 | 0.015638 | 0.0 | 2.62 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.10 Other | | 0.04818 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025548 -330.24494 -330.24494 84.794324 14.085744 60.507863 179.78937 -330.24494 0 1025600 -330.24521 -330.24521 -3.4354593 -3.6580085 -0.21625391 -6.4321154 -330.24521 0 1025700 -330.24522 -330.24522 -0.69629141 -0.4632094 -0.89796053 -0.7277043 -330.24522 0 1025800 -330.24522 -330.24522 -1.3076796 -1.3971064 -0.2170175 -2.308915 -330.24522 0 1025900 -330.24522 -330.24522 -0.23456103 1.5426195 -0.43675838 -1.8095442 -330.24522 0 1026000 -330.24522 -330.24522 -0.017682356 -0.0072225813 -0.011725479 -0.034099008 -330.24522 0 1026100 -330.24522 -330.24522 -0.00076121681 -0.0028450797 -0.0021646898 0.0027261191 -330.24522 0 1026200 -330.24522 -330.24522 4.247248e-05 4.600995e-05 4.3850533e-05 3.7556958e-05 -330.24522 0 1026285 -330.24522 -330.24522 4.4267678e-08 -7.1727496e-08 3.597302e-08 1.6855751e-07 -330.24522 0 Loop time of 0.92907 on 1 procs for 737 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 = -330.244939588 -330.245220271 -330.245220271 Force two-norm initial, final = 0.246096 4.51653e-10 Force max component initial, final = 0.222806 2.08886e-10 Final line search alpha, max atom move = 1 2.08886e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75225 | 0.75225 | 0.75225 | 0.0 | 80.97 Neigh | 0.0077269 | 0.0077269 | 0.0077269 | 0.0 | 0.83 Comm | 0.029728 | 0.029728 | 0.029728 | 0.0 | 3.20 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.08 Other | | 0.1385 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026285 -330.23684 -330.23684 19.787263 5.3520592 12.665825 41.343906 -330.23684 0 1026300 -330.23687 -330.23687 0.067137092 -1.5699434 -0.63558951 2.4069441 -330.23687 0 1026400 -330.23687 -330.23687 0.10387417 0.12023246 0.10109205 0.090297989 -330.23687 0 1026500 -330.23687 -330.23687 -0.00014534981 0.013513619 -0.0040206485 -0.0099290194 -330.23687 0 1026573 -330.23687 -330.23687 -6.8627451e-05 0.00038299793 0.00063792908 -0.0012268094 -330.23687 0 Loop time of 0.322749 on 1 procs for 288 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 = -330.236835645 -330.236867572 -330.236867572 Force two-norm initial, final = 0.0592303 1.87729e-06 Force max component initial, final = 0.0512393 1.52044e-06 Final line search alpha, max atom move = 1 1.52044e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28333 | 0.28333 | 0.28333 | 0.0 | 87.79 Neigh | 0.0051353 | 0.0051353 | 0.0051353 | 0.0 | 1.59 Comm | 0.0078163 | 0.0078163 | 0.0078163 | 0.0 | 2.42 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.10 Other | | 0.02609 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026573 -330.24006 -330.24006 -52.803147 -22.827378 -35.366448 -100.21562 -330.24006 0 1026600 -330.24014 -330.24014 -2.5554089 -4.5079633 -3.1931716 0.034908047 -330.24014 0 1026700 -330.24014 -330.24014 -0.1106808 0.85377212 -1.8728685 0.68705401 -330.24014 0 1026800 -330.24014 -330.24014 0.067032269 0.060332429 0.61759911 -0.47683474 -330.24014 0 1026900 -330.24014 -330.24014 0.0076374844 0.53631525 -0.57793204 0.064529246 -330.24014 0 1027000 -330.24014 -330.24014 0.020423595 -0.046986072 0.059151108 0.04910575 -330.24014 0 1027100 -330.24014 -330.24014 0.00042138273 0.00039638435 0.00045281084 0.000414953 -330.24014 0 1027200 -330.24014 -330.24014 2.8011649e-06 9.1885328e-06 3.1683204e-06 -3.9533583e-06 -330.24014 0 1027300 -330.24014 -330.24014 -4.0845194e-09 -4.6668229e-06 -4.5309339e-06 9.1855032e-06 -330.24014 0 1027371 -330.24014 -330.24014 6.1778098e-09 6.5522572e-09 1.5878043e-08 -3.8968706e-09 -330.24014 0 Loop time of 0.790912 on 1 procs for 798 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 = -330.240064606 -330.240141021 -330.240141021 Force two-norm initial, final = 0.138995 2.63615e-11 Force max component initial, final = 0.124204 1.96777e-11 Final line search alpha, max atom move = 1 1.96777e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68953 | 0.68953 | 0.68953 | 0.0 | 87.18 Neigh | 0.0082352 | 0.0082352 | 0.0082352 | 0.0 | 1.04 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 2.64 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.11 Other | | 0.07125 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027371 -330.25444 -330.25444 -112.63959 -26.831763 -80.617803 -230.46922 -330.25444 0 1027400 -330.25482 -330.25482 5.5717212 2.0774902 7.6176524 7.020021 -330.25482 0 1027500 -330.25483 -330.25483 -6.1670794 -4.3646289 -7.7944494 -6.34216 -330.25483 0 1027600 -330.25484 -330.25484 -1.5846754 -0.81538148 -2.3540023 -1.5846424 -330.25484 0 1027700 -330.25484 -330.25484 -1.8614575 -1.5097201 -1.555665 -2.5189874 -330.25484 0 1027800 -330.25484 -330.25484 -0.088816018 -0.051308719 0.27732903 -0.49246836 -330.25484 0 1027900 -330.25484 -330.25484 -0.043514687 0.0019693906 -0.058266498 -0.074246953 -330.25484 0 1028000 -330.25484 -330.25484 -0.00073371029 -0.00011215297 -0.00019558716 -0.0018933907 -330.25484 0 1028087 -330.25484 -330.25484 2.2419994e-05 0.00037591683 -0.00037667062 6.8013772e-05 -330.25484 0 Loop time of 0.710331 on 1 procs for 716 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 = -330.254442358 -330.254840424 -330.254840424 Force two-norm initial, final = 0.314517 6.91957e-07 Force max component initial, final = 0.285622 4.66764e-07 Final line search alpha, max atom move = 1 4.66764e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60949 | 0.60949 | 0.60949 | 0.0 | 85.80 Neigh | 0.014551 | 0.014551 | 0.014551 | 0.0 | 2.05 Comm | 0.019534 | 0.019534 | 0.019534 | 0.0 | 2.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.12 Other | | 0.06577 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1028087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028087 -330.27911 -330.27911 -151.18887 9.7760713 -121.2163 -342.12638 -330.27911 0 1028100 -330.27985 -330.27985 31.142561 66.882647 -38.180294 64.725328 -330.27985 0 1028200 -330.28001 -330.28001 -0.758848 0.98334614 -2.3564463 -0.90344383 -330.28001 0 1028300 -330.28002 -330.28002 0.97047632 0.67007475 2.2432793 -0.0019251265 -330.28002 0 1028400 -330.28002 -330.28002 0.50352286 -0.3373134 0.22192435 1.6259576 -330.28002 0 1028500 -330.28002 -330.28002 -0.013936092 -0.022124163 -0.067279843 0.047595729 -330.28002 0 1028600 -330.28002 -330.28002 -0.024792621 -0.011377428 -0.047658823 -0.015341614 -330.28002 0 1028672 -330.28002 -330.28002 0.0037543153 0.0049051136 0.0030376073 0.0033202249 -330.28002 0 Loop time of 0.544617 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279114048 -330.280015943 -330.280015943 Force two-norm initial, final = 0.465229 9.32417e-06 Force max component initial, final = 0.42396 6.07731e-06 Final line search alpha, max atom move = 1 6.07731e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44141 | 0.44141 | 0.44141 | 0.0 | 81.05 Neigh | 0.033308 | 0.033308 | 0.033308 | 0.0 | 6.12 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 3.19 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.05172 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1028672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028672 -330.31216 -330.31216 -174.84745 67.703404 -157.15645 -435.08929 -330.31216 0 1028700 -330.31355 -330.31355 -0.13217312 -0.99883048 -23.183973 23.786284 -330.31355 0 1028800 -330.31365 -330.31365 0.33467794 6.0495475 -1.9716705 -3.0738433 -330.31365 0 1028900 -330.31366 -330.31366 -0.26889011 -0.18847753 -0.26706279 -0.35113 -330.31366 0 1029000 -330.31366 -330.31366 -0.054266187 0.042784273 -0.034889753 -0.17069308 -330.31366 0 1029100 -330.31366 -330.31366 -0.0021079179 -0.0044576906 0.00087876226 -0.0027448253 -330.31366 0 1029200 -330.31366 -330.31366 -5.8925344e-05 -4.2148473e-05 -7.1972063e-05 -6.2655496e-05 -330.31366 0 1029300 -330.31366 -330.31366 -6.4045109e-09 -9.5066216e-09 -1.2753092e-08 3.0461809e-09 -330.31366 0 1029348 -330.31366 -330.31366 -5.1702877e-08 -7.318414e-08 -2.6458602e-08 -5.546589e-08 -330.31366 0 Loop time of 0.692219 on 1 procs for 676 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 = -330.312161595 -330.313659273 -330.313659273 Force two-norm initial, final = 0.598387 1.18863e-10 Force max component initial, final = 0.539093 9.0653e-11 Final line search alpha, max atom move = 1 9.0653e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56881 | 0.56881 | 0.56881 | 0.0 | 82.17 Neigh | 0.041822 | 0.041822 | 0.041822 | 0.0 | 6.04 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.92 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.11 Other | | 0.06047 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029348 -330.35072 -330.35072 -193.24959 117.67407 -189.82138 -507.60147 -330.35072 0 1029400 -330.35276 -330.35276 5.2507112 2.2088442 -0.98339712 14.526687 -330.35276 0 1029500 -330.35282 -330.35282 0.43298867 0.39500829 2.1995586 -1.2956009 -330.35282 0 1029600 -330.35282 -330.35282 0.36762887 0.75275313 0.12210372 0.22802974 -330.35282 0 1029700 -330.35282 -330.35282 -0.0029403165 -0.013737684 -0.036718935 0.041635669 -330.35282 0 1029800 -330.35282 -330.35282 -0.00063542567 -0.0014609401 0.0010291554 -0.0014744922 -330.35282 0 1029900 -330.35282 -330.35282 -8.187711e-07 9.7334129e-06 -1.9734315e-06 -1.0216295e-05 -330.35282 0 1029969 -330.35282 -330.35282 5.1262847e-07 6.9505399e-07 3.9236612e-07 4.5046529e-07 -330.35282 0 Loop time of 0.76349 on 1 procs for 621 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 = -330.350723997 -330.352818442 -330.352818442 Force two-norm initial, final = 0.708608 1.44741e-09 Force max component initial, final = 0.628849 8.60756e-10 Final line search alpha, max atom move = 1 8.60756e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6072 | 0.6072 | 0.6072 | 0.0 | 79.53 Neigh | 0.034784 | 0.034784 | 0.034784 | 0.0 | 4.56 Comm | 0.049793 | 0.049793 | 0.049793 | 0.0 | 6.52 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.09 Other | | 0.0709 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029969 -330.39114 -330.39114 -205.54898 148.22515 -218.82179 -546.0503 -330.39114 0 1030000 -330.39348 -330.39348 25.311287 37.340865 21.342979 17.250018 -330.39348 0 1030100 -330.39365 -330.39365 25.922008 33.712225 16.559925 27.493875 -330.39365 0 1030200 -330.39366 -330.39366 0.42778981 0.28910816 1.0751729 -0.080911621 -330.39366 0 1030300 -330.39366 -330.39366 0.13321949 0.49886188 0.29210242 -0.39130582 -330.39366 0 1030400 -330.39366 -330.39366 -0.0082469509 0.0054916195 0.008166044 -0.038398516 -330.39366 0 1030500 -330.39366 -330.39366 -0.011660345 -0.039418918 0.044878318 -0.040440437 -330.39366 0 1030600 -330.39366 -330.39366 -0.0027751914 0.00040355047 -0.0037206036 -0.0050085209 -330.39366 0 1030700 -330.39366 -330.39366 -0.019725603 -0.020944692 -0.018094185 -0.020137932 -330.39366 0 1030770 -330.39366 -330.39366 7.9960822e-06 1.2837798e-05 1.924484e-05 -8.0943915e-06 -330.39366 0 Loop time of 0.995799 on 1 procs for 801 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 = -330.391144136 -330.39365731 -330.39365731 Force two-norm initial, final = 0.774056 3.42652e-08 Force max component initial, final = 0.676376 2.38367e-08 Final line search alpha, max atom move = 1 2.38367e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8373 | 0.8373 | 0.8373 | 0.0 | 84.08 Neigh | 0.060718 | 0.060718 | 0.060718 | 0.0 | 6.10 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 2.35 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.07332 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1030770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030770 -330.42854 -330.42854 -199.82769 165.52864 -240.10897 -524.90275 -330.42854 0 1030800 -330.43079 -330.43079 -9.1404145 -11.957416 2.5701562 -18.033984 -330.43079 0 1030900 -330.431 -330.431 3.0547446 -1.1318404 0.94426369 9.3518106 -330.431 0 1031000 -330.43101 -330.43101 0.042039983 0.47045913 -0.91944406 0.57510488 -330.43101 0 1031100 -330.43101 -330.43101 -0.13297633 -0.54239019 -0.066330882 0.20979209 -330.43101 0 1031200 -330.43101 -330.43101 0.0021440778 0.0012611424 -0.0075450718 0.012716163 -330.43101 0 1031300 -330.43101 -330.43101 -0.0041454036 -0.003349081 -0.0065248805 -0.0025622492 -330.43101 0 1031400 -330.43101 -330.43101 -5.1291031e-05 -5.4657303e-05 -4.9161449e-05 -5.0054341e-05 -330.43101 0 1031500 -330.43101 -330.43101 6.1202396e-06 2.9255181e-06 4.0061079e-06 1.1429093e-05 -330.43101 0 1031581 -330.43101 -330.43101 -1.8696966e-08 1.5679116e-08 -2.1345711e-08 -5.0424304e-08 -330.43101 0 Loop time of 1.01058 on 1 procs for 811 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 = -330.428542553 -330.431011634 -330.431011634 Force two-norm initial, final = 0.765098 7.99996e-11 Force max component initial, final = 0.65007 6.24592e-11 Final line search alpha, max atom move = 1 6.24592e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83378 | 0.83378 | 0.83378 | 0.0 | 82.50 Neigh | 0.050499 | 0.050499 | 0.050499 | 0.0 | 5.00 Comm | 0.023584 | 0.023584 | 0.023584 | 0.0 | 2.33 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.09 Other | | 0.1017 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1031581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031581 -330.45622 -330.45622 -161.35009 177.07369 -246.52325 -414.6007 -330.45622 0 1031600 -330.45764 -330.45764 -85.264582 -114.14047 -61.570097 -80.08318 -330.45764 0 1031700 -330.45796 -330.45796 1.5565602 1.2900522 1.6003007 1.7793277 -330.45796 0 1031800 -330.45796 -330.45796 -1.0242491 -1.6074742 -0.42898885 -1.0362843 -330.45796 0 1031900 -330.45796 -330.45796 -0.13757386 0.41228563 -0.88137439 0.056367167 -330.45796 0 1032000 -330.45796 -330.45796 0.23387949 0.18360226 0.22362292 0.29441329 -330.45796 0 1032100 -330.45796 -330.45796 -0.00023004142 0.0240955 0.0224462 -0.047231824 -330.45796 0 1032173 -330.45796 -330.45796 0.00098948498 0.00039730491 -0.00031087357 0.0028820236 -330.45796 0 Loop time of 0.573806 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456217729 -330.45796042 -330.45796042 Force two-norm initial, final = 0.652905 7.35614e-06 Force max component initial, final = 0.513379 3.56918e-06 Final line search alpha, max atom move = 1 3.56918e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46235 | 0.46235 | 0.46235 | 0.0 | 80.58 Neigh | 0.035468 | 0.035468 | 0.035468 | 0.0 | 6.18 Comm | 0.018345 | 0.018345 | 0.018345 | 0.0 | 3.20 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.12 Other | | 0.05681 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1032173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032173 -330.46613 -330.46613 -77.065382 186.39763 -228.60194 -188.99183 -330.46613 0 1032200 -330.46664 -330.46664 6.3636453 9.3863698 11.569515 -1.8649489 -330.46664 0 1032300 -330.46669 -330.46669 0.1330545 -0.024984481 0.26710218 0.15704581 -330.46669 0 1032400 -330.4667 -330.4667 -0.12566683 0.083224642 0.13392424 -0.59414937 -330.4667 0 1032500 -330.4667 -330.4667 0.030710395 0.042753755 0.017631794 0.031745637 -330.4667 0 1032600 -330.4667 -330.4667 4.0369254e-05 3.4162239e-05 4.6940329e-05 4.0005195e-05 -330.4667 0 1032684 -330.4667 -330.4667 2.2310359e-07 2.3593456e-07 2.1755832e-07 2.1581789e-07 -330.4667 0 Loop time of 0.698597 on 1 procs for 511 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 = -330.466129301 -330.466695095 -330.466695095 Force two-norm initial, final = 0.440623 5.36088e-10 Force max component initial, final = 0.283026 2.91987e-10 Final line search alpha, max atom move = 1 2.91987e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57767 | 0.57767 | 0.57767 | 0.0 | 82.69 Neigh | 0.042492 | 0.042492 | 0.042492 | 0.0 | 6.08 Comm | 0.015257 | 0.015257 | 0.015257 | 0.0 | 2.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.08 Other | | 0.06253 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1032684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032684 -330.45119 -330.45119 70.034016 212.87838 -186.14135 183.36501 -330.45119 0 1032700 -330.45162 -330.45162 30.389479 88.45114 51.484222 -48.766925 -330.45162 0 1032800 -330.45168 -330.45168 4.7317346 7.5645289 -7.5285691 14.159244 -330.45168 0 1032900 -330.45169 -330.45169 -0.066151708 -0.28052581 1.1714708 -1.0894001 -330.45169 0 1033000 -330.45169 -330.45169 -0.15080073 -0.20435126 -0.12970364 -0.11834727 -330.45169 0 1033100 -330.45169 -330.45169 0.16604366 0.18134457 0.15447913 0.16230727 -330.45169 0 1033200 -330.45169 -330.45169 0.0010350566 0.004981204 0.00051203298 -0.002388067 -330.45169 0 1033239 -330.45169 -330.45169 -0.00056587238 -0.0016599302 0.00069161919 -0.00072930616 -330.45169 0 Loop time of 0.565554 on 1 procs for 555 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 = -330.451188645 -330.451686845 -330.451686845 Force two-norm initial, final = 0.423867 2.74332e-06 Force max component initial, final = 0.26354 2.05463e-06 Final line search alpha, max atom move = 1 2.05463e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45353 | 0.45353 | 0.45353 | 0.0 | 80.19 Neigh | 0.028555 | 0.028555 | 0.028555 | 0.0 | 5.05 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 3.17 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.11 Other | | 0.06481 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1033239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033239 -330.40604 -330.40604 294.86121 284.2197 -140.96818 741.33211 -330.40604 0 1033300 -330.41027 -330.41027 12.204079 -11.50002 15.999116 32.113141 -330.41027 0 1033400 -330.41034 -330.41034 -0.90961726 -0.78126234 -1.0612684 -0.88632103 -330.41034 0 1033500 -330.41034 -330.41034 -1.1196758 -1.2570659 -0.9662761 -1.1356853 -330.41034 0 1033600 -330.41034 -330.41034 -0.0068302387 -0.0010896989 -0.033874274 0.014473257 -330.41034 0 1033700 -330.41034 -330.41034 0.0021500722 -0.0057626254 0.0032338274 0.0089790146 -330.41034 0 1033800 -330.41034 -330.41034 -3.7518783e-05 -0.00026090851 0.00011107154 3.7280615e-05 -330.41034 0 1033891 -330.41034 -330.41034 -6.4819873e-07 -3.636094e-05 4.5098519e-05 -1.0682174e-05 -330.41034 0 Loop time of 0.71181 on 1 procs for 652 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 = -330.406042566 -330.410343057 -330.410343057 Force two-norm initial, final = 1.03146 7.30994e-08 Force max component initial, final = 0.91781 5.58626e-08 Final line search alpha, max atom move = 1 5.58626e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53853 | 0.53853 | 0.53853 | 0.0 | 75.66 Neigh | 0.094231 | 0.094231 | 0.094231 | 0.0 | 13.24 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 2.76 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.10 Other | | 0.05853 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 103 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 : 1033891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033891 -330.33554 -330.33554 437.0402 271.46973 -94.538571 1134.1894 -330.33554 0 1033900 -330.34224 -330.34224 -299.1002 87.705137 -666.34995 -318.65577 -330.34224 0 1034000 -330.34456 -330.34456 5.5087307 3.24735 33.261332 -19.98249 -330.34456 0 1034100 -330.34458 -330.34458 0.43839658 1.213936 1.0530984 -0.95184471 -330.34458 0 1034200 -330.34458 -330.34458 -0.42765439 -0.52659221 -0.97433958 0.2179686 -330.34458 0 1034300 -330.34458 -330.34458 0.086831925 -0.10896184 0.21892789 0.15052973 -330.34458 0 1034400 -330.34458 -330.34458 -0.28158531 -0.21660352 -0.30557351 -0.32257889 -330.34458 0 1034500 -330.34458 -330.34458 0.03112581 0.064579887 -0.0092700383 0.038067583 -330.34458 0 1034600 -330.34458 -330.34458 -0.027281879 -0.0291449 -0.03847486 -0.014225876 -330.34458 0 1034700 -330.34458 -330.34458 0.00073815785 0.0010242145 0.00049258448 0.00069767459 -330.34458 0 1034800 -330.34458 -330.34458 2.93674e-05 1.8805054e-05 2.7460821e-05 4.1836324e-05 -330.34458 0 1034900 -330.34458 -330.34458 -3.9566501e-08 -4.277574e-07 6.3803498e-07 -3.2897707e-07 -330.34458 0 1034945 -330.34458 -330.34458 -1.4285369e-08 -2.5727329e-08 -1.2792545e-08 -4.336235e-09 -330.34458 0 Loop time of 1.11541 on 1 procs for 1054 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 = -330.335544832 -330.344578402 -330.344578402 Force two-norm initial, final = 1.50205 3.71519e-11 Force max component initial, final = 1.40449 3.18705e-11 Final line search alpha, max atom move = 1 3.18705e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93564 | 0.93564 | 0.93564 | 0.0 | 83.88 Neigh | 0.042063 | 0.042063 | 0.042063 | 0.0 | 3.77 Comm | 0.029902 | 0.029902 | 0.029902 | 0.0 | 2.68 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.10 Other | | 0.1064 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1034945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034945 -330.24975 -330.24975 496.32501 205.29175 -47.847696 1331.531 -330.24975 0 1035000 -330.26129 -330.26129 -57.423074 -95.289871 -7.5077747 -69.471578 -330.26129 0 1035100 -330.26162 -330.26162 -0.53572834 -1.6337322 3.0994517 -3.0729045 -330.26162 0 1035200 -330.26162 -330.26162 -0.052852432 0.018408561 -0.17617766 -0.00078819906 -330.26162 0 1035300 -330.26162 -330.26162 -0.018398679 -0.017333901 -0.030827861 -0.0070342734 -330.26162 0 1035400 -330.26162 -330.26162 0.00062907694 -0.00082672708 0.0016370518 0.0010769061 -330.26162 0 1035500 -330.26162 -330.26162 4.7811133e-06 -5.300514e-06 6.7614097e-06 1.2882444e-05 -330.26162 0 1035600 -330.26162 -330.26162 7.9479557e-08 1.2337422e-07 1.0722869e-07 7.8357581e-09 -330.26162 0 1035656 -330.26162 -330.26162 -8.8252491e-09 -2.2154183e-09 -1.7851532e-08 -6.4087967e-09 -330.26162 0 Loop time of 0.730644 on 1 procs for 711 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 = -330.249747961 -330.261621668 -330.261621668 Force two-norm initial, final = 1.73361 2.73233e-11 Force max component initial, final = 1.64937 2.2123e-11 Final line search alpha, max atom move = 1 2.2123e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56827 | 0.56827 | 0.56827 | 0.0 | 77.78 Neigh | 0.062185 | 0.062185 | 0.062185 | 0.0 | 8.51 Comm | 0.032058 | 0.032058 | 0.032058 | 0.0 | 4.39 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.06735 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 1035656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035656 -330.15672 -330.15672 514.06907 134.7987 -7.8461127 1415.2546 -330.15672 0 1035700 -330.16933 -330.16933 -81.902828 -116.25018 -76.476736 -52.981564 -330.16933 0 1035800 -330.16967 -330.16967 -0.60843689 0.73861121 0.73518712 -3.299109 -330.16967 0 1035900 -330.16968 -330.16968 0.52381869 -0.16101628 0.76564239 0.96682995 -330.16968 0 1036000 -330.16968 -330.16968 0.15667015 0.28670346 -0.20376307 0.38707006 -330.16968 0 1036100 -330.16968 -330.16968 0.011670591 0.0028058016 -0.005617307 0.037823278 -330.16968 0 1036200 -330.16968 -330.16968 -0.0014917833 -0.00052969433 -0.00043987004 -0.0035057854 -330.16968 0 1036300 -330.16968 -330.16968 0.00022229505 -0.00025682283 3.3995943e-05 0.00088971204 -330.16968 0 1036400 -330.16968 -330.16968 2.6692064e-07 5.2097038e-06 1.0460867e-05 -1.4869808e-05 -330.16968 0 1036500 -330.16968 -330.16968 -6.2864765e-10 1.1387209e-08 -7.6059185e-09 -5.6672332e-09 -330.16968 0 1036562 -330.16968 -330.16968 -2.4736978e-09 -5.6030685e-09 5.1400193e-09 -6.9580443e-09 -330.16968 0 Loop time of 0.694807 on 1 procs for 906 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.156722754 -330.169678471 -330.169678471 Force two-norm initial, final = 1.82915 1.36508e-11 Force max component initial, final = 1.75368 8.61954e-12 Final line search alpha, max atom move = 1 8.61954e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57137 | 0.57137 | 0.57137 | 0.0 | 82.23 Neigh | 0.037225 | 0.037225 | 0.037225 | 0.0 | 5.36 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 3.10 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.12 Other | | 0.06367 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 1036562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036562 -330.06316 -330.06316 506.26721 74.151609 20.222462 1424.4276 -330.06316 0 1036600 -330.07548 -330.07548 -13.759562 -41.054141 -5.0693317 4.8447866 -330.07548 0 1036700 -330.07585 -330.07585 -7.1062575 -2.2748463 2.0834899 -21.127416 -330.07585 0 1036800 -330.07586 -330.07586 0.5295534 0.53524414 0.0080597163 1.0453563 -330.07586 0 1036900 -330.07586 -330.07586 0.31389784 1.0088399 0.32948555 -0.39663191 -330.07586 0 1037000 -330.07586 -330.07586 0.36434157 0.58356876 0.55147906 -0.042023097 -330.07586 0 1037100 -330.07586 -330.07586 0.06752528 -0.0086312437 0.052399795 0.15880729 -330.07586 0 1037200 -330.07586 -330.07586 0.069662175 0.11024058 -0.056662946 0.15540889 -330.07586 0 1037300 -330.07586 -330.07586 -0.049556039 -0.098821153 0.025571919 -0.075418881 -330.07586 0 1037400 -330.07586 -330.07586 0.0022586692 0.0010350096 0.0022465062 0.0034944918 -330.07586 0 1037500 -330.07586 -330.07586 1.7437377e-05 7.3161479e-05 0.00035066339 -0.00037151274 -330.07586 0 1037600 -330.07586 -330.07586 2.2006686e-06 2.1769032e-06 1.4962602e-06 2.9288424e-06 -330.07586 0 1037700 -330.07586 -330.07586 -8.0153945e-10 -2.3867849e-10 1.4306608e-09 -3.5966007e-09 -330.07586 0 1037796 -330.07586 -330.07586 -3.2981621e-09 5.3917534e-09 -4.0630852e-09 -1.1223154e-08 -330.07586 0 Loop time of 1.12654 on 1 procs for 1234 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 = -330.063161754 -330.075857102 -330.075857102 Force two-norm initial, final = 1.83476 1.64307e-11 Force max component initial, final = 1.76569 1.39087e-11 Final line search alpha, max atom move = 1 1.39087e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94429 | 0.94429 | 0.94429 | 0.0 | 83.82 Neigh | 0.042173 | 0.042173 | 0.042173 | 0.0 | 3.74 Comm | 0.029734 | 0.029734 | 0.029734 | 0.0 | 2.64 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.10 Other | | 0.1089 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 113 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 : 1037796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037796 -329.97405 -329.97405 482.00418 30.190377 38.171503 1377.6507 -329.97405 0 1037800 -329.97719 -329.97719 -394.64983 -870.38676 -1048.6186 735.05587 -329.97719 0 1037900 -329.98552 -329.98552 2.7260525 -22.663525 3.8684066 26.973276 -329.98552 0 1038000 -329.98555 -329.98555 -0.2763839 -0.067629059 -0.355387 -0.40613563 -329.98555 0 1038100 -329.98556 -329.98556 -0.19189061 -0.38046533 -0.40295241 0.2077459 -329.98556 0 1038200 -329.98556 -329.98556 0.022942015 0.022332299 0.02246956 0.024024184 -329.98556 0 1038254 -329.98556 -329.98556 0.00012756051 0.00013099782 0.00013019957 0.00012148414 -329.98556 0 Loop time of 0.350461 on 1 procs for 458 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974047438 -329.985555704 -329.985555704 Force two-norm initial, final = 1.7718 3.08022e-07 Force max component initial, final = 1.70835 1.6254e-07 Final line search alpha, max atom move = 1 1.6254e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27463 | 0.27463 | 0.27463 | 0.0 | 78.36 Neigh | 0.034253 | 0.034253 | 0.034253 | 0.0 | 9.77 Comm | 0.011484 | 0.011484 | 0.011484 | 0.0 | 3.28 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.02962 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038254 -329.89276 -329.89276 445.33186 2.1216332 48.67953 1285.1944 -329.89276 0 1038300 -329.90215 -329.90215 -37.597116 -5.7100093 -32.112278 -74.969062 -329.90215 0 1038400 -329.90251 -329.90251 -1.5914807 0.82358367 -1.9595515 -3.6384743 -329.90251 0 1038500 -329.90252 -329.90252 0.43727429 2.1769043 -0.98741514 0.12233374 -329.90252 0 1038600 -329.90252 -329.90252 0.032676622 0.39899879 -0.12625039 -0.17471853 -329.90252 0 1038700 -329.90252 -329.90252 -0.014212138 -0.029753792 -0.042223765 0.029341144 -329.90252 0 1038800 -329.90252 -329.90252 -0.0260676 -0.032878161 0.016931773 -0.062256411 -329.90252 0 1038900 -329.90252 -329.90252 0.019737808 0.040036287 -0.0029085585 0.022085695 -329.90252 0 1038964 -329.90252 -329.90252 -0.0095264358 -0.022765088 0.0045531609 -0.01036738 -329.90252 0 Loop time of 0.635886 on 1 procs for 710 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 = -329.892764773 -329.902515937 -329.902515937 Force two-norm initial, final = 1.6519 3.21319e-05 Force max component initial, final = 1.59429 2.82559e-05 Final line search alpha, max atom move = 1 2.82559e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51473 | 0.51473 | 0.51473 | 0.0 | 80.95 Neigh | 0.03718 | 0.03718 | 0.03718 | 0.0 | 5.85 Comm | 0.017852 | 0.017852 | 0.017852 | 0.0 | 2.81 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.10 Other | | 0.06537 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038964 -329.91991 -329.91991 -85.108017 -31.014903 35.784327 -260.09348 -329.91991 0 1039000 -329.92031 -329.92031 -0.4079673 -0.96734989 -1.5592249 1.3026729 -329.92031 0 1039100 -329.92033 -329.92033 0.0022343755 0.019488423 0.0086724097 -0.021457707 -329.92033 0 1039200 -329.92033 -329.92033 -0.24270141 -0.17340253 -0.56399722 0.0092955163 -329.92033 0 1039231 -329.92033 -329.92033 -0.0016359322 -0.0012066121 -0.0010457532 -0.0026554314 -329.92033 0 Loop time of 0.418627 on 1 procs for 267 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.919911086 -329.920329413 -329.920329413 Force two-norm initial, final = 0.338053 7.87602e-06 Force max component initial, final = 0.322763 3.29541e-06 Final line search alpha, max atom move = 1 3.29541e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36278 | 0.36278 | 0.36278 | 0.0 | 86.66 Neigh | 0.029242 | 0.029242 | 0.029242 | 0.0 | 6.99 Comm | 0.0068023 | 0.0068023 | 0.0068023 | 0.0 | 1.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.06 Other | | 0.0195 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1039231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039231 -329.8393 -329.8393 389.572 -26.614668 51.909165 1143.4215 -329.8393 0 1039300 -329.84683 -329.84683 -23.488657 -43.399326 3.6498024 -30.716448 -329.84683 0 1039400 -329.84692 -329.84692 -0.10947737 -0.5096336 0.27866164 -0.097460141 -329.84692 0 1039500 -329.84692 -329.84692 0.24924562 0.42136437 -0.12435273 0.45072521 -329.84692 0 1039600 -329.84692 -329.84692 0.26972505 0.68639339 0.22713595 -0.10435419 -329.84692 0 1039700 -329.84692 -329.84692 0.0094656953 0.0075632546 0.0077691376 0.013064694 -329.84692 0 1039800 -329.84692 -329.84692 0.00076957122 -0.00018417868 0.0017202008 0.00077269153 -329.84692 0 1039900 -329.84692 -329.84692 2.7710715e-06 1.0771175e-05 3.0918725e-06 -5.5498328e-06 -329.84692 0 1040000 -329.84692 -329.84692 2.5473018e-08 -8.5951729e-07 -1.3499328e-06 2.2858691e-06 -329.84692 0 1040086 -329.84692 -329.84692 6.884916e-09 3.7177255e-08 -8.2668297e-09 -8.2556773e-09 -329.84692 0 Loop time of 0.841317 on 1 procs for 855 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 = -329.839298772 -329.846924029 -329.846924029 Force two-norm initial, final = 1.46981 5.21862e-11 Force max component initial, final = 1.41882 4.61546e-11 Final line search alpha, max atom move = 1 4.61546e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65654 | 0.65654 | 0.65654 | 0.0 | 78.04 Neigh | 0.046538 | 0.046538 | 0.046538 | 0.0 | 5.53 Comm | 0.031882 | 0.031882 | 0.031882 | 0.0 | 3.79 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.1054 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1040086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040086 -329.77795 -329.77795 328.04276 -47.594244 41.139679 990.58284 -329.77795 0 1040100 -329.78292 -329.78292 50.357947 57.257594 33.062617 60.753629 -329.78292 0 1040200 -329.78357 -329.78357 -0.22545142 12.26997 -9.7036355 -3.2426887 -329.78357 0 1040300 -329.78358 -329.78358 1.0906719 0.28560521 2.1354128 0.85099772 -329.78358 0 1040400 -329.78358 -329.78358 0.46358777 0.80860963 0.083917571 0.4982361 -329.78358 0 1040500 -329.78358 -329.78358 0.25384173 0.024884581 0.3740702 0.36257041 -329.78358 0 1040600 -329.78358 -329.78358 0.0061635585 0.006256595 0.0067860968 0.0054479837 -329.78358 0 1040700 -329.78358 -329.78358 0.00041443191 0.00035962828 0.00069406881 0.00018959865 -329.78358 0 1040743 -329.78358 -329.78358 -5.7379528e-05 -0.00012680129 -0.00018614331 0.00014080602 -329.78358 0 Loop time of 1.07337 on 1 procs for 657 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 = -329.77794506 -329.783582207 -329.783582207 Force two-norm initial, final = 1.27367 3.30849e-07 Force max component initial, final = 1.22957 2.31108e-07 Final line search alpha, max atom move = 1 2.31108e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90147 | 0.90147 | 0.90147 | 0.0 | 83.99 Neigh | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.63 Comm | 0.053416 | 0.053416 | 0.053416 | 0.0 | 4.98 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.06 Other | | 0.08952 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1040743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040743 -329.72652 -329.72652 261.28546 -63.384527 25.532471 821.70843 -329.72652 0 1040800 -329.73027 -329.73027 -2.2497314 -3.2654668 -5.8747701 2.3910427 -329.73027 0 1040900 -329.73037 -329.73037 -1.1459558 -2.1182109 -0.84034454 -0.47931194 -329.73037 0 1041000 -329.73037 -329.73037 -0.037276856 0.20907121 0.050682044 -0.37158382 -329.73037 0 1041100 -329.73037 -329.73037 0.0072056825 0.021416143 -0.0011363173 0.0013372218 -329.73037 0 1041200 -329.73037 -329.73037 -8.1002399e-05 5.5219562e-05 9.7648868e-05 -0.00039587563 -329.73037 0 1041232 -329.73037 -329.73037 -5.7839997e-07 -3.9133101e-06 -3.6060477e-06 5.7841578e-06 -329.73037 0 Loop time of 0.733211 on 1 procs for 489 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.726519759 -329.730367649 -329.730367649 Force two-norm initial, final = 1.05772 2.94677e-08 Force max component initial, final = 1.02024 7.1809e-09 Final line search alpha, max atom move = 1 7.1809e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58509 | 0.58509 | 0.58509 | 0.0 | 79.80 Neigh | 0.087441 | 0.087441 | 0.087441 | 0.0 | 11.93 Comm | 0.012389 | 0.012389 | 0.012389 | 0.0 | 1.69 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.06 Other | | 0.04775 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1041232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041232 -329.68476 -329.68476 200.02668 -61.564524 11.765679 649.8789 -329.68476 0 1041300 -329.68715 -329.68715 -0.35777391 6.4676858 -20.07957 12.538562 -329.68715 0 1041400 -329.68717 -329.68717 0.038364842 0.37231655 0.046142154 -0.30336417 -329.68717 0 1041500 -329.68717 -329.68717 0.17149498 0.24477964 0.042416232 0.22728906 -329.68717 0 1041600 -329.68717 -329.68717 -0.083147965 -0.19406246 -0.11304235 0.057660915 -329.68717 0 1041700 -329.68717 -329.68717 -4.2790363e-05 -0.00016643908 -0.0002457475 0.00028381549 -329.68717 0 1041769 -329.68717 -329.68717 -1.2136951e-06 -2.9247216e-06 8.6384247e-07 -1.5802063e-06 -329.68717 0 Loop time of 0.459386 on 1 procs for 537 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 = -329.684764762 -329.687170727 -329.687170727 Force two-norm initial, final = 0.837441 5.33927e-09 Force max component initial, final = 0.807071 3.63313e-09 Final line search alpha, max atom move = 1 3.63313e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36291 | 0.36291 | 0.36291 | 0.0 | 79.00 Neigh | 0.029101 | 0.029101 | 0.029101 | 0.0 | 6.33 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 2.99 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.11 Other | | 0.05306 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1041769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041769 -329.65284 -329.65284 149.01591 -37.666721 2.6648732 482.04959 -329.65284 0 1041800 -329.65411 -329.65411 1.8656868 -6.2192939 1.2037393 10.612615 -329.65411 0 1041900 -329.65418 -329.65418 -0.3711664 -0.15345808 -0.86889625 -0.091144872 -329.65418 0 1042000 -329.65418 -329.65418 0.46750356 0.84909608 0.39654172 0.15687288 -329.65418 0 1042100 -329.65418 -329.65418 0.20692873 -0.016328225 0.43045793 0.20665648 -329.65418 0 1042200 -329.65418 -329.65418 0.21115861 0.45389585 0.118216 0.061363979 -329.65418 0 1042300 -329.65418 -329.65418 -2.5096268e-05 -0.0070805122 0.0013908908 0.0056143327 -329.65418 0 1042400 -329.65418 -329.65418 1.7275214e-07 -1.9715786e-07 -2.0396741e-06 2.7550884e-06 -329.65418 0 1042500 -329.65418 -329.65418 1.0526358e-07 -8.521837e-07 -1.4901572e-06 2.6581316e-06 -329.65418 0 1042600 -329.65418 -329.65418 -1.6805673e-09 -8.4279061e-09 -9.9613947e-09 1.3347599e-08 -329.65418 0 1042642 -329.65418 -329.65418 4.2070109e-10 -8.0487525e-10 4.792665e-10 1.587712e-09 -329.65418 0 Loop time of 0.883602 on 1 procs for 873 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 = -329.652842619 -329.654177715 -329.654177715 Force two-norm initial, final = 0.620379 5.55835e-12 Force max component initial, final = 0.59875 1.97197e-12 Final line search alpha, max atom move = 1 1.97197e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73742 | 0.73742 | 0.73742 | 0.0 | 83.46 Neigh | 0.04117 | 0.04117 | 0.04117 | 0.0 | 4.66 Comm | 0.020604 | 0.020604 | 0.020604 | 0.0 | 2.33 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.09 Other | | 0.08346 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1042642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042642 -329.63138 -329.63138 103.94783 -4.1070884 -1.7254995 317.67609 -329.63138 0 1042700 -329.63196 -329.63196 -0.30196399 0.46611371 0.27482145 -1.6468271 -329.63196 0 1042800 -329.63197 -329.63197 -1.4933597 0.20595632 -3.002397 -1.6836383 -329.63197 0 1042900 -329.63197 -329.63197 -1.2225237 -1.4147589 -2.8068116 0.55399928 -329.63197 0 1043000 -329.63197 -329.63197 1.8903948 6.647502 0.89611845 -1.8724361 -329.63197 0 1043100 -329.63198 -329.63198 -0.1531037 -0.2063069 -0.069443246 -0.18356097 -329.63198 0 1043200 -329.63198 -329.63198 -0.26149324 -0.15400894 -0.32718997 -0.30328081 -329.63198 0 1043300 -329.63198 -329.63198 -0.0060108485 0.031217827 -0.048167574 -0.0010827982 -329.63198 0 1043400 -329.63198 -329.63198 -0.00021358427 -0.00023072566 -0.00020597709 -0.00020405006 -329.63198 0 1043500 -329.63198 -329.63198 -0.00012323217 -0.00018189506 -0.00020264184 1.4840392e-05 -329.63198 0 1043508 -329.63198 -329.63198 -2.3456298e-06 7.2711744e-05 -5.0155962e-05 -2.9592672e-05 -329.63198 0 Loop time of 0.838003 on 1 procs for 866 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.63138154 -329.631975572 -329.631975572 Force two-norm initial, final = 0.407953 1.27056e-07 Force max component initial, final = 0.394635 9.03358e-08 Final line search alpha, max atom move = 1 9.03358e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7003 | 0.7003 | 0.7003 | 0.0 | 83.57 Neigh | 0.037874 | 0.037874 | 0.037874 | 0.0 | 4.52 Comm | 0.035798 | 0.035798 | 0.035798 | 0.0 | 4.27 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Other | | 0.06307 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043508 -329.62112 -329.62112 53.225876 11.43063 -2.3746435 150.62164 -329.62112 0 1043600 -329.62126 -329.62126 2.6385481 5.4614284 2.2015289 0.25268708 -329.62126 0 1043700 -329.62127 -329.62127 1.9705936 1.2582845 3.5993487 1.0541475 -329.62127 0 1043800 -329.62127 -329.62127 0.97088392 1.0920567 0.18379058 1.6368045 -329.62127 0 1043900 -329.62127 -329.62127 0.11889413 0.052750845 -0.18814177 0.49207332 -329.62127 0 1044000 -329.62127 -329.62127 0.053347489 0.02228108 0.03979546 0.097965927 -329.62127 0 1044100 -329.62127 -329.62127 0.046673745 0.023790635 0.03505864 0.08117196 -329.62127 0 1044200 -329.62127 -329.62127 0.0073733042 -0.0046027266 0.016991376 0.0097312632 -329.62127 0 1044212 -329.62127 -329.62127 0.00028203235 -0.03992616 0.019526276 0.021245981 -329.62127 0 Loop time of 1.06009 on 1 procs for 704 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 = -329.621122 -329.62126909 -329.62126909 Force two-norm initial, final = 0.194534 6.156e-05 Force max component initial, final = 0.187128 4.9605e-05 Final line search alpha, max atom move = 1 4.9605e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87375 | 0.87375 | 0.87375 | 0.0 | 82.42 Neigh | 0.019294 | 0.019294 | 0.019294 | 0.0 | 1.82 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 2.05 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.07 Other | | 0.1443 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1044212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044212 -329.62244 -329.62244 -7.3401917 -1.0638518 -0.91066776 -20.046055 -329.62244 0 1044300 -329.62245 -329.62245 0.13377405 -0.11152511 0.13399989 0.37884736 -329.62245 0 1044400 -329.62245 -329.62245 0.46598855 -0.2898041 0.46933892 1.2184308 -329.62245 0 1044500 -329.62245 -329.62245 0.17922559 0.12052869 0.024486279 0.39266179 -329.62245 0 1044600 -329.62245 -329.62245 -0.032728117 -0.035424374 -0.01845821 -0.044301767 -329.62245 0 1044700 -329.62245 -329.62245 -0.0058692832 0.0050697654 -0.0093472329 -0.013330382 -329.62245 0 1044800 -329.62245 -329.62245 -0.026943411 -0.019731619 -0.026203785 -0.03489483 -329.62245 0 1044813 -329.62245 -329.62245 0.040224469 0.044134886 0.035566556 0.040971966 -329.62245 0 Loop time of 0.513252 on 1 procs for 601 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 = -329.622437705 -329.622453095 -329.622453095 Force two-norm initial, final = 0.0298368 9.01429e-05 Force max component initial, final = 0.0249058 5.48342e-05 Final line search alpha, max atom move = 1 5.48342e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44341 | 0.44341 | 0.44341 | 0.0 | 86.39 Neigh | 0.004832 | 0.004832 | 0.004832 | 0.0 | 0.94 Comm | 0.014701 | 0.014701 | 0.014701 | 0.0 | 2.86 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.04958 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1044813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044813 -329.63527 -329.63527 -64.341652 -10.029824 0.71637325 -183.7115 -329.63527 0 1044900 -329.63548 -329.63548 3.5173569 5.1062497 7.7142291 -2.2684081 -329.63548 0 1045000 -329.63548 -329.63548 -0.24398343 -0.43912232 -0.1939328 -0.098895167 -329.63548 0 1045100 -329.63548 -329.63548 -0.068756766 -0.045607222 -0.056759672 -0.1039034 -329.63548 0 1045200 -329.63548 -329.63548 -0.0060544763 -0.019594685 0.0084562165 -0.0070249606 -329.63548 0 1045300 -329.63548 -329.63548 -0.014230189 -0.0045800846 -0.019165263 -0.018945218 -329.63548 0 1045400 -329.63548 -329.63548 -1.1049915e-05 1.1060019e-05 -0.0001069561 6.2746332e-05 -329.63548 0 1045440 -329.63548 -329.63548 -8.0611202e-05 -7.3428199e-05 -0.00011082931 -5.7576099e-05 -329.63548 0 Loop time of 0.607971 on 1 procs for 627 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 = -329.635269248 -329.63548349 -329.63548349 Force two-norm initial, final = 0.236421 1.81711e-07 Force max component initial, final = 0.228247 1.37687e-07 Final line search alpha, max atom move = 1 1.37687e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48134 | 0.48134 | 0.48134 | 0.0 | 79.17 Neigh | 0.011895 | 0.011895 | 0.011895 | 0.0 | 1.96 Comm | 0.045078 | 0.045078 | 0.045078 | 0.0 | 7.41 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.11 Other | | 0.06889 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1045440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045440 -329.65919 -329.65919 -107.84041 9.3369434 0.38436339 -333.24254 -329.65919 0 1045500 -329.65987 -329.65987 -1.2341988 0.48087742 -2.1108345 -2.0726394 -329.65987 0 1045600 -329.65988 -329.65988 -1.0808978 0.53054593 -2.3278216 -1.4454177 -329.65988 0 1045700 -329.65988 -329.65988 -0.63400228 -1.4408491 -0.16089256 -0.30026522 -329.65988 0 1045800 -329.65988 -329.65988 -0.80276976 -0.70161828 -0.92522383 -0.78146717 -329.65988 0 1045900 -329.65988 -329.65988 0.025991729 0.085766593 0.027296114 -0.035087518 -329.65988 0 1045996 -329.65988 -329.65988 0.0012854601 -0.00013154341 0.00074808961 0.0032398341 -329.65988 0 Loop time of 0.469314 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659188745 -329.659883854 -329.659883854 Force two-norm initial, final = 0.428001 5.21471e-06 Force max component initial, final = 0.414003 4.02513e-06 Final line search alpha, max atom move = 1 4.02513e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39185 | 0.39185 | 0.39185 | 0.0 | 83.49 Neigh | 0.01786 | 0.01786 | 0.01786 | 0.0 | 3.81 Comm | 0.01419 | 0.01419 | 0.01419 | 0.0 | 3.02 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.04477 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1045996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045996 -329.69353 -329.69353 -145.914 40.565755 -3.5388941 -474.76886 -329.69353 0 1046000 -329.69402 -329.69402 -430.26605 -670.86154 -489.28001 -130.65658 -329.69402 0 1046100 -329.69496 -329.69496 -3.7655233 -6.109651 0.066007641 -5.2529266 -329.69496 0 1046200 -329.69497 -329.69497 0.8111138 0.93332486 0.80704293 0.6929736 -329.69497 0 1046300 -329.69497 -329.69497 -0.4036766 -0.47309647 -0.32947422 -0.40845912 -329.69497 0 1046400 -329.69497 -329.69497 0.012587508 -0.0012405162 0.022038567 0.016964473 -329.69497 0 1046500 -329.69497 -329.69497 -2.800941e-05 2.7845314e-05 -7.6052131e-05 -3.5821413e-05 -329.69497 0 1046600 -329.69497 -329.69497 -2.9441166e-08 -3.4305873e-08 1.3088859e-09 -5.5326509e-08 -329.69497 0 1046628 -329.69497 -329.69497 -1.2015141e-08 -1.1169181e-08 -1.9621238e-08 -5.2550046e-09 -329.69497 0 Loop time of 1.08014 on 1 procs for 632 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 = -329.693532703 -329.694968755 -329.694968755 Force two-norm initial, final = 0.611499 4.62924e-11 Force max component initial, final = 0.589769 2.43707e-11 Final line search alpha, max atom move = 1 2.43707e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87945 | 0.87945 | 0.87945 | 0.0 | 81.42 Neigh | 0.06415 | 0.06415 | 0.06415 | 0.0 | 5.94 Comm | 0.07002 | 0.07002 | 0.07002 | 0.0 | 6.48 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.06 Other | | 0.06572 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1046628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046628 -329.73787 -329.73787 -190.84855 57.004426 -12.060865 -617.48921 -329.73787 0 1046700 -329.74031 -329.74031 5.3354158 9.9610156 4.3599665 1.6852654 -329.74031 0 1046800 -329.74035 -329.74035 2.1188285 6.0775678 -0.24027001 0.51918756 -329.74035 0 1046900 -329.74035 -329.74035 0.50237395 -0.33925387 0.17816761 1.6682081 -329.74035 0 1047000 -329.74035 -329.74035 0.70189595 0.83064387 0.64500796 0.63003603 -329.74035 0 1047100 -329.74035 -329.74035 -0.024860897 0.05859422 -0.033116241 -0.10006067 -329.74035 0 1047200 -329.74035 -329.74035 -0.022398721 -0.0071030928 0.033184973 -0.093278043 -329.74035 0 1047300 -329.74035 -329.74035 -0.0034941552 -0.00047330188 0.0039859974 -0.013995161 -329.74035 0 1047400 -329.74035 -329.74035 -2.602207e-05 -0.00053375422 -0.00046805638 0.00092374439 -329.74035 0 1047500 -329.74035 -329.74035 -2.5854349e-06 2.7208012e-07 -3.815453e-06 -4.2129317e-06 -329.74035 0 1047600 -329.74035 -329.74035 1.675419e-06 1.6561617e-06 1.7950485e-06 1.5750469e-06 -329.74035 0 1047700 -329.74035 -329.74035 4.1772015e-08 5.7146827e-08 3.9734808e-08 2.843441e-08 -329.74035 0 1047788 -329.74035 -329.74035 2.8181922e-10 -1.7352421e-10 8.0389957e-10 2.1508229e-10 -329.74035 0 Loop time of 1.96642 on 1 procs for 1160 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 = -329.73786689 -329.740348972 -329.740348972 Force two-norm initial, final = 0.795634 2.90857e-12 Force max component initial, final = 0.766955 9.98318e-13 Final line search alpha, max atom move = 1 9.98318e-13 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.724 | 1.724 | 1.724 | 0.0 | 87.67 Neigh | 0.061968 | 0.061968 | 0.061968 | 0.0 | 3.15 Comm | 0.053214 | 0.053214 | 0.053214 | 0.0 | 2.71 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.06 Other | | 0.1257 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 107 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 : 1047788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047788 -329.79232 -329.79232 -245.92399 50.481576 -24.835153 -763.41841 -329.79232 0 1047800 -329.79561 -329.79561 188.45613 55.304496 415.75116 94.312735 -329.79561 0 1047900 -329.79619 -329.79619 -0.57231473 0.67567343 1.7404932 -4.1331108 -329.79619 0 1048000 -329.7962 -329.7962 0.28026979 1.078512 -0.200005 -0.037697609 -329.7962 0 1048100 -329.7962 -329.7962 0.13525959 0.15384857 0.44624841 -0.19431822 -329.7962 0 1048200 -329.7962 -329.7962 0.24040754 0.37733496 0.086036828 0.25785085 -329.7962 0 1048300 -329.7962 -329.7962 0.086709356 0.039762078 0.16897474 0.051391252 -329.7962 0 1048400 -329.7962 -329.7962 0.017224888 -0.035893496 0.090306161 -0.0027380004 -329.7962 0 1048500 -329.7962 -329.7962 0.060344762 0.071796327 0.050630791 0.058607168 -329.7962 0 1048600 -329.7962 -329.7962 -0.00018905919 -0.00023993447 0.00026213782 -0.00058938091 -329.7962 0 1048700 -329.7962 -329.7962 -6.5215226e-05 8.5366567e-05 3.3915531e-05 -0.00031492778 -329.7962 0 1048800 -329.7962 -329.7962 -1.1067339e-08 -4.2640361e-07 3.4925616e-07 4.3945432e-08 -329.7962 0 1048868 -329.7962 -329.7962 7.9715374e-08 6.9292362e-07 -1.7051511e-07 -2.8326239e-07 -329.7962 0 Loop time of 0.988486 on 1 procs for 1080 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 = -329.792318559 -329.796198043 -329.796198043 Force two-norm initial, final = 0.981677 9.56045e-10 Force max component initial, final = 0.948035 8.60184e-10 Final line search alpha, max atom move = 1 8.60184e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82823 | 0.82823 | 0.82823 | 0.0 | 83.79 Neigh | 0.043258 | 0.043258 | 0.043258 | 0.0 | 4.38 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 2.85 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.11 Other | | 0.08754 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1048868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048868 -329.85748 -329.85748 -304.94599 28.947122 -38.831203 -904.9539 -329.85748 0 1048900 -329.86282 -329.86282 -4.9868032 -18.869594 -4.0520575 7.9612415 -329.86282 0 1049000 -329.86305 -329.86305 3.6040803 -8.5359477 5.443266 13.904923 -329.86305 0 1049100 -329.86307 -329.86307 0.99162367 0.082577409 1.204589 1.6877045 -329.86307 0 1049200 -329.86307 -329.86307 0.27221879 0.59113552 0.31708752 -0.091566683 -329.86307 0 1049300 -329.86307 -329.86307 0.16680716 0.10550393 0.18163641 0.21328114 -329.86307 0 1049400 -329.86307 -329.86307 -0.001950621 -0.02928097 0.0028402916 0.020588816 -329.86307 0 1049489 -329.86307 -329.86307 0.0001943827 -0.0020341023 0.0017294142 0.00088783622 -329.86307 0 Loop time of 0.629079 on 1 procs for 621 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 = -329.857484013 -329.863070708 -329.863070708 Force two-norm initial, final = 1.16199 3.64725e-06 Force max component initial, final = 1.12353 2.52431e-06 Final line search alpha, max atom move = 1 2.52431e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50054 | 0.50054 | 0.50054 | 0.0 | 79.57 Neigh | 0.054035 | 0.054035 | 0.054035 | 0.0 | 8.59 Comm | 0.018808 | 0.018808 | 0.018808 | 0.0 | 2.99 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.12 Other | | 0.05484 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049489 -329.93377 -329.93377 -354.43637 8.0303446 -47.614945 -1023.7245 -329.93377 0 1049500 -329.93998 -329.93998 -196.29882 -490.63789 55.099207 -153.35777 -329.93998 0 1049600 -329.94114 -329.94114 0.85979799 1.4070213 1.063355 0.10901768 -329.94114 0 1049700 -329.94114 -329.94114 0.23942297 -0.71301027 1.2659176 0.16536156 -329.94114 0 1049800 -329.94114 -329.94114 0.00082825405 0.098438625 0.024036247 -0.11999011 -329.94114 0 1049900 -329.94114 -329.94114 0.0072731471 0.0064399688 0.0047750812 0.010604391 -329.94114 0 1050000 -329.94114 -329.94114 -2.7715866e-06 1.1811116e-06 -5.8094494e-06 -3.686422e-06 -329.94114 0 1050031 -329.94114 -329.94114 -5.4713548e-06 -1.1832205e-05 -1.2488183e-05 7.9063234e-06 -329.94114 0 Loop time of 0.718406 on 1 procs for 542 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 = -329.933768408 -329.941141362 -329.941141362 Force two-norm initial, final = 1.31447 2.35366e-08 Force max component initial, final = 1.27062 1.54951e-08 Final line search alpha, max atom move = 1 1.54951e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61101 | 0.61101 | 0.61101 | 0.0 | 85.05 Neigh | 0.031399 | 0.031399 | 0.031399 | 0.0 | 4.37 Comm | 0.026671 | 0.026671 | 0.026671 | 0.0 | 3.71 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.08 Other | | 0.04866 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050031 -330.02014 -330.02014 -382.77985 -2.952975 -46.015034 -1099.3716 -330.02014 0 1050100 -330.02893 -330.02893 -51.285153 -49.743745 -43.933416 -60.178297 -330.02893 0 1050200 -330.02901 -330.02901 -2.2976651 -5.0889829 -0.70003396 -1.1039783 -330.02901 0 1050300 -330.02901 -330.02901 -0.49973455 -0.42878489 -0.50875683 -0.56166191 -330.02901 0 1050400 -330.02901 -330.02901 -2.0300477 -4.1025665 -0.96806745 -1.0195092 -330.02901 0 1050500 -330.02901 -330.02901 0.1051097 0.16183933 0.38525704 -0.23176728 -330.02901 0 1050600 -330.02901 -330.02901 0.064419309 -0.068015293 0.15892966 0.10234356 -330.02901 0 1050700 -330.02901 -330.02901 0.12348294 0.46097298 -0.022560431 -0.067963741 -330.02901 0 1050800 -330.02901 -330.02901 0.15086067 0.041957855 0.20133396 0.2092902 -330.02901 0 1050900 -330.02901 -330.02901 -0.0005287023 -0.012836602 0.0060820396 0.0051684552 -330.02901 0 1051000 -330.02901 -330.02901 -0.0010085672 -0.0013255987 -0.00067012592 -0.0010299769 -330.02901 0 1051100 -330.02901 -330.02901 -4.0191688e-08 3.0515286e-07 -4.0749678e-07 -1.8231152e-08 -330.02901 0 1051200 -330.02901 -330.02901 -4.3224943e-08 -8.0848666e-08 -3.4871423e-08 -1.3954739e-08 -330.02901 0 1051247 -330.02901 -330.02901 2.2051238e-09 2.8308542e-10 1.078853e-09 5.2534329e-09 -330.02901 0 Loop time of 1.0681 on 1 procs for 1216 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 = -330.020137957 -330.029012269 -330.029012269 Force two-norm initial, final = 1.41277 1.33389e-11 Force max component initial, final = 1.36405 6.51936e-12 Final line search alpha, max atom move = 1 6.51936e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90397 | 0.90397 | 0.90397 | 0.0 | 84.63 Neigh | 0.035047 | 0.035047 | 0.035047 | 0.0 | 3.28 Comm | 0.031199 | 0.031199 | 0.031199 | 0.0 | 2.92 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.12 Other | | 0.09641 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 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 : 1051247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051247 -330.11332 -330.11332 -392.68499 -16.277645 -36.059527 -1125.7178 -330.11332 0 1051300 -330.12297 -330.12297 -40.152771 -37.819673 -64.87217 -17.766471 -330.12297 0 1051400 -330.12317 -330.12317 0.044004057 -4.6392921 3.8751306 0.89617368 -330.12317 0 1051500 -330.12317 -330.12317 -0.20186367 -0.0036654795 -0.77540147 0.17347595 -330.12317 0 1051600 -330.12317 -330.12317 -0.00019283827 -0.057828621 0.06755917 -0.010309063 -330.12317 0 1051700 -330.12317 -330.12317 0.0012182347 0.0019398659 0.00076832658 0.00094651164 -330.12317 0 1051800 -330.12317 -330.12317 3.9968867e-06 -2.8393466e-06 1.5691e-07 1.4673097e-05 -330.12317 0 1051813 -330.12317 -330.12317 -7.2147601e-08 -6.099831e-07 -2.267301e-06 2.6608413e-06 -330.12317 0 Loop time of 0.528431 on 1 procs for 566 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 = -330.113317976 -330.123170749 -330.123170749 Force two-norm initial, final = 1.44866 4.46369e-09 Force max component initial, final = 1.39624 3.30099e-09 Final line search alpha, max atom move = 1 3.30099e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41796 | 0.41796 | 0.41796 | 0.0 | 79.09 Neigh | 0.042459 | 0.042459 | 0.042459 | 0.0 | 8.03 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 3.07 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.12 Other | | 0.05104 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1051813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051813 -330.20828 -330.20828 -391.25062 -47.309868 -21.497286 -1104.9447 -330.20828 0 1051900 -330.21836 -330.21836 14.042693 2.2972224 9.295721 30.535136 -330.21836 0 1052000 -330.21844 -330.21844 -0.12540455 0.10104895 0.12773855 -0.60500116 -330.21844 0 1052100 -330.21845 -330.21845 -0.26223036 -0.23187373 0.33366411 -0.88848147 -330.21845 0 1052200 -330.21845 -330.21845 -0.00057411559 0.0026783059 -0.013699708 0.009299055 -330.21845 0 1052246 -330.21845 -330.21845 0.00061126322 -0.0013563624 0.0043952401 -0.001205088 -330.21845 0 Loop time of 0.401683 on 1 procs for 433 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208275512 -330.218445329 -330.218445329 Force two-norm initial, final = 1.42512 9.74096e-06 Force max component initial, final = 1.37001 5.44775e-06 Final line search alpha, max atom move = 1 5.44775e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30761 | 0.30761 | 0.30761 | 0.0 | 76.58 Neigh | 0.045194 | 0.045194 | 0.045194 | 0.0 | 11.25 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 3.33 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.11 Other | | 0.035 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052246 -330.29877 -330.29877 -372.18301 -90.141399 1.1676867 -1027.5753 -330.29877 0 1052300 -330.30808 -330.30808 19.061457 15.723022 31.229937 10.231412 -330.30808 0 1052400 -330.30829 -330.30829 5.3113099 1.5910434 7.9525136 6.3903726 -330.30829 0 1052500 -330.3083 -330.3083 0.16718293 0.86161526 -0.22222171 -0.13784476 -330.3083 0 1052600 -330.3083 -330.3083 -0.057001593 -0.066029209 -0.053200267 -0.051775301 -330.3083 0 1052700 -330.3083 -330.3083 -0.01855386 0.016090228 -0.074542998 0.0027911913 -330.3083 0 1052800 -330.3083 -330.3083 -0.056648729 -0.12113418 0.00022242641 -0.049034429 -330.3083 0 1052900 -330.3083 -330.3083 -0.0049098472 -0.0064660957 0.0049250564 -0.013188502 -330.3083 0 1053000 -330.3083 -330.3083 -0.0011682646 -0.037634563 0.048071256 -0.013941487 -330.3083 0 1053100 -330.3083 -330.3083 1.9555455e-05 -0.00048307948 0.00030972977 0.00023201608 -330.3083 0 1053200 -330.3083 -330.3083 9.0049551e-07 7.709862e-07 1.0641997e-06 8.6630056e-07 -330.3083 0 1053300 -330.3083 -330.3083 -8.8155321e-08 -6.023856e-08 -4.0170018e-08 -1.6405738e-07 -330.3083 0 1053347 -330.3083 -330.3083 1.0294683e-08 2.4703736e-08 9.1105683e-09 -2.9302552e-09 -330.3083 0 Loop time of 1.07962 on 1 procs for 1101 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 = -330.298766885 -330.308296094 -330.308296094 Force two-norm initial, final = 1.33081 4.65422e-11 Force max component initial, final = 1.27365 3.06039e-11 Final line search alpha, max atom move = 1 3.06039e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87441 | 0.87441 | 0.87441 | 0.0 | 80.99 Neigh | 0.041267 | 0.041267 | 0.041267 | 0.0 | 3.82 Comm | 0.029997 | 0.029997 | 0.029997 | 0.0 | 2.78 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.11 Other | | 0.1326 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053347 -330.37721 -330.37721 -320.22994 -128.17377 36.51623 -869.03227 -330.37721 0 1053400 -330.38448 -330.38448 32.237777 -2.5013735 49.468279 49.746425 -330.38448 0 1053500 -330.38474 -330.38474 -13.119687 -28.271808 -3.6167053 -7.4705484 -330.38474 0 1053600 -330.38477 -330.38477 0.67251123 1.4704561 -0.86883116 1.4159087 -330.38477 0 1053700 -330.38477 -330.38477 1.4213816 3.7453238 -4.1960262 4.7148473 -330.38477 0 1053800 -330.38477 -330.38477 -0.025228587 0.00028970477 0.0023371951 -0.07831266 -330.38477 0 1053900 -330.38477 -330.38477 0.00030961953 -0.0024850095 0.0029891123 0.00042475585 -330.38477 0 1054000 -330.38477 -330.38477 -0.00016289259 -5.5412296e-06 -0.00016028458 -0.00032285195 -330.38477 0 1054100 -330.38477 -330.38477 -4.172137e-08 -1.0533712e-06 -1.3731472e-06 2.3013543e-06 -330.38477 0 1054160 -330.38477 -330.38477 -1.8731588e-08 -3.6514519e-08 -4.1258221e-09 -1.5554421e-08 -330.38477 0 Loop time of 0.875524 on 1 procs for 813 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 = -330.377205715 -330.384767503 -330.384767503 Force two-norm initial, final = 1.13526 8.00458e-11 Force max component initial, final = 1.0768 4.52261e-11 Final line search alpha, max atom move = 1 4.52261e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63859 | 0.63859 | 0.63859 | 0.0 | 72.94 Neigh | 0.11852 | 0.11852 | 0.11852 | 0.0 | 13.54 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 2.60 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.09 Other | | 0.09465 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054160 -330.43542 -330.43542 -222.02694 -146.3155 80.747913 -600.51324 -330.43542 0 1054200 -330.43944 -330.43944 18.276 53.444807 6.3130709 -4.9298787 -330.43944 0 1054300 -330.43962 -330.43962 11.291856 23.508853 20.523352 -10.156636 -330.43962 0 1054400 -330.43964 -330.43964 0.50540067 0.4487974 0.021518829 1.0458858 -330.43964 0 1054500 -330.43964 -330.43964 -0.1032487 0.28880757 -0.43254343 -0.16601023 -330.43964 0 1054600 -330.43964 -330.43964 0.012429749 0.011077081 0.013713248 0.012498917 -330.43964 0 1054700 -330.43964 -330.43964 0.0056677503 0.0062463972 0.0029666022 0.0077902516 -330.43964 0 1054800 -330.43964 -330.43964 0.014685794 0.026203442 0.0027217611 0.015132178 -330.43964 0 1054900 -330.43964 -330.43964 0.00030627615 0.00029920036 0.0002971452 0.00032248289 -330.43964 0 1054917 -330.43964 -330.43964 -0.00010138581 -4.2858713e-06 -0.00018881821 -0.00011105334 -330.43964 0 Loop time of 1.03344 on 1 procs for 757 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 = -330.435415132 -330.439638997 -330.439638997 Force two-norm initial, final = 0.804876 3.34694e-07 Force max component initial, final = 0.743882 2.33805e-07 Final line search alpha, max atom move = 1 2.33805e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78074 | 0.78074 | 0.78074 | 0.0 | 75.55 Neigh | 0.14411 | 0.14411 | 0.14411 | 0.0 | 13.94 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 4.43 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.08 Other | | 0.06174 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054917 -330.46741 -330.46741 -89.148661 -139.99092 125.53945 -252.99451 -330.46741 0 1055000 -330.46834 -330.46834 2.9344254 6.2268588 9.5285907 -6.9521733 -330.46834 0 1055100 -330.46836 -330.46836 -2.5819996 -7.5222723 3.2718629 -3.4955895 -330.46836 0 1055200 -330.46836 -330.46836 0.2573898 0.5726071 0.051736328 0.14782596 -330.46836 0 1055300 -330.46836 -330.46836 -0.46519691 -0.40544123 -0.47333638 -0.51681312 -330.46836 0 1055400 -330.46836 -330.46836 0.078684999 0.26237793 -0.025667823 -0.00065511258 -330.46836 0 1055500 -330.46836 -330.46836 0.17629899 -0.050735544 0.29947534 0.28015718 -330.46836 0 1055600 -330.46836 -330.46836 0.048230082 0.055880431 0.017649431 0.071160385 -330.46836 0 1055665 -330.46836 -330.46836 -0.034704341 -0.030066012 -0.041531738 -0.032515273 -330.46836 0 Loop time of 0.662315 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.467405993 -330.468360276 -330.468360276 Force two-norm initial, final = 0.40405 7.57526e-05 Force max component initial, final = 0.313329 5.14207e-05 Final line search alpha, max atom move = 1 5.14207e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53277 | 0.53277 | 0.53277 | 0.0 | 80.44 Neigh | 0.047376 | 0.047376 | 0.047376 | 0.0 | 7.15 Comm | 0.020945 | 0.020945 | 0.020945 | 0.0 | 3.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.11 Other | | 0.06035 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 116 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 : 1055665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055665 -330.47189 -330.47189 44.316587 -139.30286 179.27402 92.978593 -330.47189 0 1055700 -330.47208 -330.47208 -9.4188078 -12.409458 -11.045119 -4.8018462 -330.47208 0 1055800 -330.47209 -330.47209 -1.5129794 -1.9170736 -1.3133373 -1.3085272 -330.47209 0 1055900 -330.47209 -330.47209 -0.452905 -0.42555996 0.25233262 -1.1854877 -330.47209 0 1056000 -330.47209 -330.47209 -0.7606732 -0.47313468 -0.77415484 -1.0347301 -330.47209 0 1056100 -330.47209 -330.47209 -0.1421147 -0.22064191 0.011527125 -0.2172293 -330.47209 0 1056200 -330.47209 -330.47209 -0.1303756 -0.18583281 -0.06831864 -0.13697534 -330.47209 0 1056300 -330.47209 -330.47209 -0.14394147 -0.038111997 -0.29198702 -0.1017254 -330.47209 0 1056400 -330.47209 -330.47209 -0.05580763 0.0018102744 -0.061239125 -0.10799404 -330.47209 0 1056500 -330.47209 -330.47209 -4.4821966e-05 -9.2771212e-05 -0.00042023001 0.00037853532 -330.47209 0 1056600 -330.47209 -330.47209 -4.893775e-06 -4.6729149e-06 -2.2685607e-06 -7.7398493e-06 -330.47209 0 1056700 -330.47209 -330.47209 -3.7868152e-07 -2.986682e-07 -3.6670001e-07 -4.7067636e-07 -330.47209 0 1056767 -330.47209 -330.47209 4.4819079e-09 -9.4585572e-10 2.6129187e-09 1.1778661e-08 -330.47209 0 Loop time of 0.941217 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471885594 -330.472086709 -330.472086709 Force two-norm initial, final = 0.307631 2.63673e-11 Force max component initial, final = 0.222008 1.45861e-11 Final line search alpha, max atom move = 1 1.45861e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80801 | 0.80801 | 0.80801 | 0.0 | 85.85 Neigh | 0.010828 | 0.010828 | 0.010828 | 0.0 | 1.15 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 2.92 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.03 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.12 Other | | 0.09343 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 1056767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056767 -330.45242 -330.45242 151.58614 -154.8179 226.62675 382.94957 -330.45242 0 1056800 -330.45369 -330.45369 17.621263 40.284319 -7.0624121 19.641882 -330.45369 0 1056900 -330.45375 -330.45375 -0.8809784 -1.4932072 -0.62863232 -0.52109562 -330.45375 0 1057000 -330.45375 -330.45375 -0.011370293 0.0079268221 -0.05823608 0.01619838 -330.45375 0 1057100 -330.45375 -330.45375 0.0010724351 -0.0086309875 0.011731539 0.0001167542 -330.45375 0 1057179 -330.45375 -330.45375 2.2960385e-05 -9.5706674e-07 -3.2726868e-05 0.00010256509 -330.45375 0 Loop time of 0.361655 on 1 procs for 412 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 = -330.452419676 -330.453749457 -330.453749457 Force two-norm initial, final = 0.600821 1.3875e-07 Force max component initial, final = 0.47425 1.27005e-07 Final line search alpha, max atom move = 1 1.27005e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29404 | 0.29404 | 0.29404 | 0.0 | 81.30 Neigh | 0.020207 | 0.020207 | 0.020207 | 0.0 | 5.59 Comm | 0.010585 | 0.010585 | 0.010585 | 0.0 | 2.93 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.11 Other | | 0.03635 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1057179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057179 -330.41694 -330.41694 200.24954 -172.17551 237.97865 534.94547 -330.41694 0 1057200 -330.41914 -330.41914 10.796245 37.886273 -13.172833 7.6752943 -330.41914 0 1057300 -330.41931 -330.41931 -0.27534483 0.6018175 -0.54928306 -0.87856894 -330.41931 0 1057400 -330.41931 -330.41931 -0.1596547 0.81957228 -0.91949513 -0.37904126 -330.41931 0 1057500 -330.41931 -330.41931 0.89974304 0.69514743 0.74365758 1.2604241 -330.41931 0 1057600 -330.41931 -330.41931 -0.025417352 -0.0701851 0.01558346 -0.021650417 -330.41931 0 1057700 -330.41931 -330.41931 -3.830701e-05 -0.00035383102 -0.00059969854 0.00083860853 -330.41931 0 1057800 -330.41931 -330.41931 -3.4372968e-06 -4.9101412e-06 -7.4415466e-07 -4.6575947e-06 -330.41931 0 1057817 -330.41931 -330.41931 1.0529737e-07 1.1273117e-07 3.3985314e-07 -1.3669219e-07 -330.41931 0 Loop time of 0.528296 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.416939519 -330.419308482 -330.419308482 Force two-norm initial, final = 0.781632 5.03866e-09 Force max component initial, final = 0.662555 1.27274e-09 Final line search alpha, max atom move = 1 1.27274e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4469 | 0.4469 | 0.4469 | 0.0 | 84.59 Neigh | 0.015313 | 0.015313 | 0.015313 | 0.0 | 2.90 Comm | 0.015602 | 0.015602 | 0.015602 | 0.0 | 2.95 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.04973 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1057817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057817 -330.37295 -330.37295 212.37038 -177.06999 226.05931 588.12182 -330.37295 0 1057900 -330.37566 -330.37566 -1.1281433 -1.9072354 2.8220618 -4.2992561 -330.37566 0 1058000 -330.37569 -330.37569 -1.1602938 -1.386771 -0.95426544 -1.1398449 -330.37569 0 1058100 -330.37569 -330.37569 -0.0094628824 -0.016869802 -0.0034181071 -0.0081007381 -330.37569 0 1058200 -330.37569 -330.37569 0.00078442401 0.012590532 -0.010810654 0.00057339436 -330.37569 0 1058300 -330.37569 -330.37569 2.9737333e-07 3.728677e-07 7.2940221e-07 -2.1014992e-07 -330.37569 0 1058335 -330.37569 -330.37569 -4.6142232e-09 -9.2375635e-07 -4.0336378e-07 1.3132775e-06 -330.37569 0 Loop time of 0.402906 on 1 procs for 518 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372953644 -330.37568905 -330.37568905 Force two-norm initial, final = 0.839476 2.08594e-09 Force max component initial, final = 0.728513 1.62652e-09 Final line search alpha, max atom move = 1 1.62652e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32614 | 0.32614 | 0.32614 | 0.0 | 80.95 Neigh | 0.02889 | 0.02889 | 0.02889 | 0.0 | 7.17 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 3.12 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.0348 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 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 : 1058335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058335 -330.32646 -330.32646 204.78073 -162.64854 201.32864 575.6621 -330.32646 0 1058400 -330.32896 -330.32896 0.93106751 3.1552788 1.6163525 -1.9784288 -330.32896 0 1058500 -330.329 -330.329 0.091576719 -0.10789575 1.5977198 -1.2150939 -330.329 0 1058600 -330.329 -330.329 0.87699393 0.059170416 1.8125163 0.75929505 -330.329 0 1058700 -330.329 -330.329 0.25484867 0.34806301 0.37174696 0.04473604 -330.329 0 1058800 -330.329 -330.329 0.018618688 0.020075207 0.092730764 -0.056949907 -330.329 0 1058900 -330.329 -330.329 0.0016809999 0.001302998 0.0020528218 0.0016871801 -330.329 0 1059000 -330.329 -330.329 -7.9547432e-07 -1.4237741e-05 -2.2776012e-05 3.4627329e-05 -330.329 0 1059100 -330.329 -330.329 2.9100128e-07 7.152718e-07 1.6945932e-06 -1.5368612e-06 -330.329 0 1059177 -330.329 -330.329 -1.7210816e-08 1.1162996e-07 -2.0347966e-07 4.0217255e-08 -330.329 0 Loop time of 0.644819 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.326457104 -330.329001008 -330.329001008 Force two-norm initial, final = 0.810176 2.95206e-10 Force max component initial, final = 0.713178 2.52093e-10 Final line search alpha, max atom move = 1 2.52093e-10 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53779 | 0.53779 | 0.53779 | 0.0 | 83.40 Neigh | 0.02756 | 0.02756 | 0.02756 | 0.0 | 4.27 Comm | 0.019553 | 0.019553 | 0.019553 | 0.0 | 3.03 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.12 Other | | 0.05902 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1059177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059177 -330.2822 -330.2822 187.76607 -125.19899 170.23078 518.26643 -330.2822 0 1059200 -330.28412 -330.28412 -15.911862 4.0953837 -35.191255 -16.639714 -330.28412 0 1059300 -330.28422 -330.28422 -6.1634221 -12.249181 -6.4809164 0.23983155 -330.28422 0 1059400 -330.28423 -330.28423 0.72276739 0.7189935 0.79764759 0.65166106 -330.28423 0 1059500 -330.28423 -330.28423 0.47875427 0.48168665 0.064834564 0.88974161 -330.28423 0 1059600 -330.28423 -330.28423 -0.018480456 -0.080125828 -0.010420126 0.035104587 -330.28423 0 1059700 -330.28423 -330.28423 -0.00085783079 -0.0010760079 -0.0013243351 -0.00017314942 -330.28423 0 1059800 -330.28423 -330.28423 0.00027421569 0.00029586693 0.00012142933 0.00040535082 -330.28423 0 1059900 -330.28423 -330.28423 1.520936e-07 2.2256372e-07 -1.2541577e-07 3.5913286e-07 -330.28423 0 1060000 -330.28423 -330.28423 -3.5527939e-09 1.2441883e-08 -3.0510409e-09 -2.0049224e-08 -330.28423 0 1060027 -330.28423 -330.28423 1.4423238e-09 -2.2983233e-09 -6.3680223e-09 1.2993317e-08 -330.28423 0 Loop time of 0.684792 on 1 procs for 850 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 = -330.28220165 -330.284228901 -330.284228901 Force two-norm initial, final = 0.719072 2.12695e-11 Force max component initial, final = 0.642158 1.60975e-11 Final line search alpha, max atom move = 1 1.60975e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57714 | 0.57714 | 0.57714 | 0.0 | 84.28 Neigh | 0.025714 | 0.025714 | 0.025714 | 0.0 | 3.75 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 2.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.11 Other | | 0.06095 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 1060027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060027 -330.24395 -330.24395 165.33782 -69.559479 135.56788 430.00506 -330.24395 0 1060100 -330.24532 -330.24532 15.401454 23.726042 3.8041345 18.674186 -330.24532 0 1060200 -330.24535 -330.24535 0.0047492268 0.12677346 -0.24213264 0.12960686 -330.24535 0 1060300 -330.24535 -330.24535 0.098775121 0.085279513 0.17740797 0.033637876 -330.24535 0 1060400 -330.24535 -330.24535 -0.0029162592 0.032223834 -0.073453134 0.032480522 -330.24535 0 1060500 -330.24535 -330.24535 4.243189e-05 2.4366796e-05 1.8069248e-05 8.4859626e-05 -330.24535 0 1060600 -330.24535 -330.24535 -3.3616578e-09 2.9089894e-08 -4.5181771e-08 6.0069036e-09 -330.24535 0 1060697 -330.24535 -330.24535 -4.2416325e-09 -4.6226465e-09 -4.4362182e-09 -3.6660328e-09 -330.24535 0 Loop time of 0.737296 on 1 procs for 670 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.24395476 -330.245345432 -330.245345432 Force two-norm initial, final = 0.586936 1.21475e-11 Force max component initial, final = 0.532866 5.72974e-12 Final line search alpha, max atom move = 1 5.72974e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64753 | 0.64753 | 0.64753 | 0.0 | 87.83 Neigh | 0.025033 | 0.025033 | 0.025033 | 0.0 | 3.40 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 2.19 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.04777 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1060697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060697 -330.2145 -330.2145 133.14734 -16.266728 97.1394 318.56935 -330.2145 0 1060700 -330.2146 -330.2146 172.2155 160.96273 126.36251 229.32124 -330.2146 0 1060800 -330.21528 -330.21528 -0.063650075 -0.1728878 0.55721406 -0.57527648 -330.21528 0 1060900 -330.21528 -330.21528 -0.054048638 -0.039904692 -0.52922279 0.40698157 -330.21528 0 1061000 -330.21528 -330.21528 0.090170467 -0.15516835 0.056943801 0.36873595 -330.21528 0 1061100 -330.21528 -330.21528 -0.033292391 0.097909967 -0.040786246 -0.15700089 -330.21528 0 1061200 -330.21528 -330.21528 -0.0093346785 -0.018925203 0.0071442583 -0.016223091 -330.21528 0 1061215 -330.21528 -330.21528 0.0004752826 -0.00043410366 0.0016423794 0.00021757202 -330.21528 0 Loop time of 0.505744 on 1 procs for 518 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 = -330.214504559 -330.215279289 -330.215279289 Force two-norm initial, final = 0.429703 4.93845e-06 Force max component initial, final = 0.394821 2.03569e-06 Final line search alpha, max atom move = 1 2.03569e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40414 | 0.40414 | 0.40414 | 0.0 | 79.91 Neigh | 0.02043 | 0.02043 | 0.02043 | 0.0 | 4.04 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 5.84 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.09 Other | | 0.05106 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1061215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061215 -330.19555 -330.19555 85.152183 11.419086 55.256868 188.7806 -330.19555 0 1061300 -330.19583 -330.19583 1.672601 1.2171709 3.2792941 0.52133783 -330.19583 0 1061400 -330.19584 -330.19584 -0.86871728 -0.97205003 -0.25130358 -1.3827982 -330.19584 0 1061500 -330.19584 -330.19584 -0.062279867 -0.089981191 -0.062506384 -0.034352028 -330.19584 0 1061600 -330.19584 -330.19584 -0.016161458 -0.050846457 0.013831674 -0.01146959 -330.19584 0 1061700 -330.19584 -330.19584 -0.01600072 -0.040439361 0.003707117 -0.011269916 -330.19584 0 1061800 -330.19584 -330.19584 -0.012048859 -0.010956882 -0.012492062 -0.012697634 -330.19584 0 1061900 -330.19584 -330.19584 -0.00019254254 -0.0012353391 0.00076317717 -0.00010546572 -330.19584 0 1062000 -330.19584 -330.19584 4.5314158e-06 -2.2824463e-07 9.1701716e-06 4.6523204e-06 -330.19584 0 1062100 -330.19584 -330.19584 -3.1327482e-09 5.4481898e-08 -6.5816614e-08 1.9364715e-09 -330.19584 0 1062200 -330.19584 -330.19584 1.4546373e-08 3.0556865e-09 1.5293127e-08 2.5290307e-08 -330.19584 0 1062255 -330.19584 -330.19584 -2.1884292e-09 -3.9459947e-09 -8.6220148e-10 -1.7570915e-09 -330.19584 0 Loop time of 0.953683 on 1 procs for 1040 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 = -330.195549244 -330.195837584 -330.195837584 Force two-norm initial, final = 0.254546 5.6585e-12 Force max component initial, final = 0.23399 4.89132e-12 Final line search alpha, max atom move = 1 4.89132e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77908 | 0.77908 | 0.77908 | 0.0 | 81.69 Neigh | 0.013414 | 0.013414 | 0.013414 | 0.0 | 1.41 Comm | 0.038646 | 0.038646 | 0.038646 | 0.0 | 4.05 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.1215 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1062255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062255 -330.18783 -330.18783 20.713505 3.7659853 11.668303 46.706226 -330.18783 0 1062300 -330.18786 -330.18786 -0.42167649 0.042298625 -0.060991236 -1.2463369 -330.18786 0 1062400 -330.18786 -330.18786 1.2117804 1.0858362 1.731647 0.81785797 -330.18786 0 1062447 -330.18786 -330.18786 -0.02404111 -0.032590597 -0.012727384 -0.026805349 -330.18786 0 Loop time of 0.157223 on 1 procs for 192 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 = -330.187828754 -330.187860889 -330.187860889 Force two-norm initial, final = 0.0645817 5.72216e-05 Force max component initial, final = 0.0578955 4.03987e-05 Final line search alpha, max atom move = 1 4.03987e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13084 | 0.13084 | 0.13084 | 0.0 | 83.22 Neigh | 0.0068562 | 0.0068562 | 0.0068562 | 0.0 | 4.36 Comm | 0.0047693 | 0.0047693 | 0.0047693 | 0.0 | 3.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.12 Other | | 0.01452 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062447 -330.1915 -330.1915 -49.524518 -19.659248 -31.6808 -97.233505 -330.1915 0 1062500 -330.19157 -330.19157 -0.13110888 -2.8255346 4.7240623 -2.2918543 -330.19157 0 1062600 -330.19157 -330.19157 0.23212469 0.96782838 -0.49920104 0.22774673 -330.19157 0 1062700 -330.19157 -330.19157 1.2234595 0.81119068 2.0229201 0.83626773 -330.19157 0 1062800 -330.19157 -330.19157 0.42143028 0.59511106 1.5754731 -0.90629332 -330.19157 0 1062900 -330.19157 -330.19157 0.011587641 0.016839769 -0.0034856929 0.021408846 -330.19157 0 1063000 -330.19157 -330.19157 -0.00020655481 -0.0070898833 -0.0028491783 0.0093193972 -330.19157 0 1063035 -330.19157 -330.19157 -0.00014517885 -0.00014532915 -0.00013359582 -0.00015661158 -330.19157 0 Loop time of 0.651606 on 1 procs for 588 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 = -330.191498565 -330.191574797 -330.191574797 Force two-norm initial, final = 0.133815 3.96158e-07 Force max component initial, final = 0.120529 1.94133e-07 Final line search alpha, max atom move = 1 1.94133e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53677 | 0.53677 | 0.53677 | 0.0 | 82.38 Neigh | 0.0067294 | 0.0067294 | 0.0067294 | 0.0 | 1.03 Comm | 0.028876 | 0.028876 | 0.028876 | 0.0 | 4.43 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.07854 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063035 -330.20638 -330.20638 -108.49106 -21.909401 -72.861949 -230.70184 -330.20638 0 1063100 -330.20677 -330.20677 14.839489 26.333877 15.94445 2.2401398 -330.20677 0 1063200 -330.20678 -330.20678 -0.20418563 0.035562772 -0.96880884 0.32068918 -330.20678 0 1063300 -330.20678 -330.20678 -0.35008212 -1.3553609 0.15922909 0.14588544 -330.20678 0 1063400 -330.20678 -330.20678 -0.68890247 -0.62347432 -0.33131719 -1.1119159 -330.20678 0 1063500 -330.20678 -330.20678 0.00836545 0.010428692 0.0017108829 0.012956775 -330.20678 0 1063530 -330.20678 -330.20678 0.00012328805 9.3879709e-05 0.00032247188 -4.6487451e-05 -330.20678 0 Loop time of 0.399954 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.206376061 -330.206780558 -330.206780558 Force two-norm initial, final = 0.311891 1.49799e-06 Force max component initial, final = 0.285963 3.99677e-07 Final line search alpha, max atom move = 1 3.99677e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32684 | 0.32684 | 0.32684 | 0.0 | 81.72 Neigh | 0.023456 | 0.023456 | 0.023456 | 0.0 | 5.86 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 3.18 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.11 Other | | 0.03641 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1063530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063530 -330.23172 -330.23172 -149.97318 8.613525 -110.5329 -348.00015 -330.23172 0 1063600 -330.23264 -330.23264 -5.2766084 -22.593183 15.111868 -8.3485095 -330.23264 0 1063700 -330.23266 -330.23266 -3.0059007 -2.5809203 -2.4669387 -3.9698429 -330.23266 0 1063800 -330.23266 -330.23266 0.5076574 -0.1974134 0.39668115 1.3237045 -330.23266 0 1063900 -330.23266 -330.23266 0.0051933407 0.07655025 -0.060360184 -0.00061004448 -330.23266 0 1064000 -330.23266 -330.23266 -0.0031518774 -0.008415759 -0.0013154123 0.00027553904 -330.23266 0 1064100 -330.23266 -330.23266 8.1668072e-05 0.00030063777 -2.3379807e-05 -3.2253742e-05 -330.23266 0 1064200 -330.23266 -330.23266 6.787128e-06 -0.00010123302 3.4096566e-05 8.7497835e-05 -330.23266 0 1064300 -330.23266 -330.23266 4.1545765e-08 3.0119194e-08 6.3128889e-08 3.138921e-08 -330.23266 0 1064324 -330.23266 -330.23266 7.0171822e-10 -4.3822543e-09 9.6998393e-10 5.5174251e-09 -330.23266 0 Loop time of 0.636545 on 1 procs for 794 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 = -330.231721385 -330.232656124 -330.232656124 Force two-norm initial, final = 0.468956 1.21848e-11 Force max component initial, final = 0.43132 6.83868e-12 Final line search alpha, max atom move = 1 6.83868e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5362 | 0.5362 | 0.5362 | 0.0 | 84.24 Neigh | 0.02248 | 0.02248 | 0.02248 | 0.0 | 3.53 Comm | 0.018887 | 0.018887 | 0.018887 | 0.0 | 2.97 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.12 Other | | 0.0581 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1064324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064324 -330.26591 -330.26591 -177.69336 58.759518 -143.80592 -448.03367 -330.26591 0 1064400 -330.26748 -330.26748 1.115034 -1.8551138 3.1837354 2.0164803 -330.26748 0 1064500 -330.26749 -330.26749 -0.1513756 -0.43832022 -0.090256278 0.074449701 -330.26749 0 1064600 -330.26749 -330.26749 0.35804246 0.41658702 0.425082 0.23245835 -330.26749 0 1064700 -330.26749 -330.26749 9.0617975e-05 0.00080061387 0.00075446653 -0.0012832265 -330.26749 0 1064800 -330.26749 -330.26749 -3.7580899e-07 -7.2008599e-07 4.7068657e-06 -5.1142067e-06 -330.26749 0 1064900 -330.26749 -330.26749 -7.0002185e-08 -7.4335233e-08 -6.4619379e-08 -7.1051942e-08 -330.26749 0 1064955 -330.26749 -330.26749 8.6955564e-11 -7.0931593e-10 2.712877e-09 -1.7426943e-09 -330.26749 0 Loop time of 0.556244 on 1 procs for 631 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 = -330.265912483 -330.267492192 -330.267492192 Force two-norm initial, final = 0.608224 4.84018e-12 Force max component initial, final = 0.555235 3.36163e-12 Final line search alpha, max atom move = 1 3.36163e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46753 | 0.46753 | 0.46753 | 0.0 | 84.05 Neigh | 0.026309 | 0.026309 | 0.026309 | 0.0 | 4.73 Comm | 0.015526 | 0.015526 | 0.015526 | 0.0 | 2.79 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.11 Other | | 0.04614 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1064955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064955 -330.30639 -330.30639 -198.55531 106.1537 -173.44886 -528.37078 -330.30639 0 1065000 -330.30853 -330.30853 19.685149 88.471299 6.6658967 -36.081747 -330.30853 0 1065100 -330.30863 -330.30863 0.19719187 0.090883065 -0.052519147 0.5532117 -330.30863 0 1065200 -330.30863 -330.30863 -0.7078385 -1.6424041 -0.14111671 -0.33999471 -330.30863 0 1065300 -330.30863 -330.30863 -0.092618086 -0.084847549 -0.1660363 -0.026970403 -330.30863 0 1065400 -330.30863 -330.30863 0.045889737 0.14711678 -0.049206459 0.039758889 -330.30863 0 1065500 -330.30863 -330.30863 0.031952446 0.10145137 0.06155998 -0.067154014 -330.30863 0 1065600 -330.30863 -330.30863 0.02004283 0.024268484 0.021629482 0.014230524 -330.30863 0 1065700 -330.30863 -330.30863 -0.022789776 -0.011677424 -0.022983647 -0.033708258 -330.30863 0 1065800 -330.30863 -330.30863 1.4421366e-05 -4.4678786e-05 0.00014478782 -5.6844936e-05 -330.30863 0 1065900 -330.30863 -330.30863 -9.0671798e-08 1.8059116e-08 3.7891539e-08 -3.2796605e-07 -330.30863 0 1066000 -330.30863 -330.30863 -7.8748287e-09 -6.5372661e-09 -9.090378e-09 -7.9968421e-09 -330.30863 0 1066003 -330.30863 -330.30863 -6.4051161e-09 -2.1253999e-08 7.3470081e-09 -5.3083568e-09 -330.30863 0 Loop time of 0.799807 on 1 procs for 1048 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 = -330.306386751 -330.308631899 -330.308631899 Force two-norm initial, final = 0.725063 2.9662e-11 Force max component initial, final = 0.6547 2.63262e-11 Final line search alpha, max atom move = 1 2.63262e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68033 | 0.68033 | 0.68033 | 0.0 | 85.06 Neigh | 0.021894 | 0.021894 | 0.021894 | 0.0 | 2.74 Comm | 0.023617 | 0.023617 | 0.023617 | 0.0 | 2.95 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.12 Other | | 0.07283 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066003 -330.34971 -330.34971 -213.67693 136.76297 -200.02001 -577.77375 -330.34971 0 1066100 -330.35246 -330.35246 -5.2945364 -3.2693148 -7.0714526 -5.5428418 -330.35246 0 1066200 -330.35247 -330.35247 0.1285282 0.27946255 0.12399051 -0.01786848 -330.35247 0 1066300 -330.35247 -330.35247 0.086364028 0.065569676 0.033413291 0.16010912 -330.35247 0 1066400 -330.35247 -330.35247 0.02576669 0.012432255 0.02379751 0.041070304 -330.35247 0 1066500 -330.35247 -330.35247 0.0013495208 0.0081937986 -0.0011101572 -0.0030350791 -330.35247 0 1066551 -330.35247 -330.35247 -7.9679901e-05 -0.00012036904 -0.00013042737 1.1756708e-05 -330.35247 0 Loop time of 0.413984 on 1 procs for 548 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349706333 -330.352473257 -330.352473257 Force two-norm initial, final = 0.801371 9.62065e-07 Force max component initial, final = 0.7158 1.81469e-07 Final line search alpha, max atom move = 1 1.81469e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33786 | 0.33786 | 0.33786 | 0.0 | 81.61 Neigh | 0.026027 | 0.026027 | 0.026027 | 0.0 | 6.29 Comm | 0.013042 | 0.013042 | 0.013042 | 0.0 | 3.15 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.11 Other | | 0.03651 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 70 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 : 1066551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066551 -330.39127 -330.39127 -214.29652 152.37894 -220.86655 -574.40196 -330.39127 0 1066600 -330.39399 -330.39399 -4.945029 -26.359762 17.351351 -5.8266761 -330.39399 0 1066700 -330.39415 -330.39415 1.6747268 2.0563795 2.0961383 0.87166255 -330.39415 0 1066800 -330.39415 -330.39415 0.18989121 0.056925808 0.21756743 0.29518038 -330.39415 0 1066900 -330.39415 -330.39415 0.17798531 0.33580671 0.24678466 -0.048635432 -330.39415 0 1067000 -330.39415 -330.39415 -0.0017173797 0.017612077 0.017023829 -0.039788045 -330.39415 0 1067100 -330.39415 -330.39415 -0.0031308229 -0.002886479 -0.0032805772 -0.0032254124 -330.39415 0 1067137 -330.39415 -330.39415 -0.00054102626 -0.00043292052 -0.00048094985 -0.00070920842 -330.39415 0 Loop time of 0.452047 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391273566 -330.394148877 -330.394148877 Force two-norm initial, final = 0.810134 1.61815e-06 Force max component initial, final = 0.711498 8.78636e-07 Final line search alpha, max atom move = 1 8.78636e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36788 | 0.36788 | 0.36788 | 0.0 | 81.38 Neigh | 0.028704 | 0.028704 | 0.028704 | 0.0 | 6.35 Comm | 0.014357 | 0.014357 | 0.014357 | 0.0 | 3.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.11 Other | | 0.04049 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1067137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067137 -330.42476 -330.42476 -187.52884 159.56049 -230.12127 -492.02575 -330.42476 0 1067200 -330.427 -330.427 -20.57379 -8.3717378 -22.953384 -30.396249 -330.427 0 1067300 -330.42707 -330.42707 -13.698569 -14.355973 -7.143098 -19.596637 -330.42707 0 1067400 -330.42707 -330.42707 -0.55149265 -0.00049446439 0.31309038 -1.9670739 -330.42707 0 1067500 -330.42707 -330.42707 0.00017733172 -0.0046939299 0.002260761 0.002965164 -330.42707 0 1067600 -330.42707 -330.42707 6.5685153e-07 3.6273811e-06 -2.6476699e-05 2.4819872e-05 -330.42707 0 1067700 -330.42707 -330.42707 7.6173145e-08 -1.2788914e-07 3.1551349e-07 4.0895087e-08 -330.42707 0 1067772 -330.42707 -330.42707 -1.8806968e-08 -4.3983635e-08 -2.8672224e-08 1.6234955e-08 -330.42707 0 Loop time of 0.498438 on 1 procs for 635 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 = -330.424762118 -330.427071942 -330.427071942 Force two-norm initial, final = 0.722441 7.03034e-11 Force max component initial, final = 0.609352 5.44443e-11 Final line search alpha, max atom move = 1 5.44443e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41087 | 0.41087 | 0.41087 | 0.0 | 82.43 Neigh | 0.029033 | 0.029033 | 0.029033 | 0.0 | 5.82 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 3.04 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.11 Other | | 0.0427 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1067772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067772 -330.44225 -330.44225 -119.74617 162.95879 -219.1465 -303.05079 -330.44225 0 1067800 -330.44321 -330.44321 15.156086 40.907948 10.38198 -5.8216704 -330.44321 0 1067900 -330.44334 -330.44334 -0.71345822 2.4050635 -3.844134 -0.70130416 -330.44334 0 1068000 -330.44334 -330.44334 0.59385855 0.68182099 0.59063198 0.50912269 -330.44334 0 1068100 -330.44335 -330.44335 0.27117933 0.39958849 0.3118644 0.10208511 -330.44335 0 1068200 -330.44335 -330.44335 0.16745875 0.13736199 0.15156181 0.21345244 -330.44335 0 1068300 -330.44335 -330.44335 0.39794452 0.47438455 0.3222031 0.39724592 -330.44335 0 1068400 -330.44335 -330.44335 0.084472178 0.19651495 0.034017095 0.022884487 -330.44335 0 1068500 -330.44335 -330.44335 -0.0024214927 -0.072160978 0.038062886 0.026833614 -330.44335 0 1068600 -330.44335 -330.44335 0.00024555527 0.00060682023 -0.0039764608 0.0041063063 -330.44335 0 1068700 -330.44335 -330.44335 0.00024683727 0.00029528647 0.00016142701 0.00028379834 -330.44335 0 1068800 -330.44335 -330.44335 4.2078454e-08 -3.2917019e-08 3.3583698e-08 1.2556868e-07 -330.44335 0 1068811 -330.44335 -330.44335 7.4084152e-07 1.0925686e-06 9.689942e-07 1.6096178e-07 -330.44335 0 Loop time of 0.790139 on 1 procs for 1039 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.442253066 -330.443345579 -330.443345579 Force two-norm initial, final = 0.518044 1.82508e-09 Force max component initial, final = 0.375255 1.35229e-09 Final line search alpha, max atom move = 1 1.35229e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6614 | 0.6614 | 0.6614 | 0.0 | 83.71 Neigh | 0.02982 | 0.02982 | 0.02982 | 0.0 | 3.77 Comm | 0.024228 | 0.024228 | 0.024228 | 0.0 | 3.07 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.03 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.12 Other | | 0.07357 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 87 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 : 1068811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068811 -330.43614 -330.43614 6.620656 175.17865 -180.54375 25.227063 -330.43614 0 1068900 -330.43634 -330.43634 3.3152251 3.6877353 6.694534 -0.43659394 -330.43634 0 1069000 -330.43635 -330.43635 4.0784468 3.882909 3.1017723 5.250659 -330.43635 0 1069100 -330.43635 -330.43635 0.037756306 0.044246946 0.032919333 0.036102639 -330.43635 0 1069200 -330.43635 -330.43635 0.011471679 0.11088446 0.014779108 -0.091248532 -330.43635 0 1069300 -330.43635 -330.43635 -0.00011005596 -0.00010188945 -0.00012799053 -0.00010028791 -330.43635 0 1069400 -330.43635 -330.43635 -1.8124423e-07 1.3688126e-06 -2.2270704e-06 3.1452515e-07 -330.43635 0 1069467 -330.43635 -330.43635 1.8828466e-10 -8.8577298e-10 1.2794372e-09 1.7118973e-10 -330.43635 0 Loop time of 0.511576 on 1 procs for 656 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 = -330.436138557 -330.436349396 -330.436349396 Force two-norm initial, final = 0.315991 3.43396e-12 Force max component initial, final = 0.223535 1.5845e-12 Final line search alpha, max atom move = 1 1.5845e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43191 | 0.43191 | 0.43191 | 0.0 | 84.43 Neigh | 0.014932 | 0.014932 | 0.014932 | 0.0 | 2.92 Comm | 0.015573 | 0.015573 | 0.015573 | 0.0 | 3.04 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.12 Other | | 0.0484 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1069467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069467 -330.40032 -330.40032 232.40406 244.70644 -128.48702 580.99275 -330.40032 0 1069500 -330.40298 -330.40298 14.488987 -15.954824 43.14369 16.278094 -330.40298 0 1069600 -330.40313 -330.40313 -2.7244652 -2.615467 -2.4159988 -3.1419299 -330.40313 0 1069700 -330.40314 -330.40314 0.10179371 -0.99712531 1.0831811 0.21932536 -330.40314 0 1069800 -330.40314 -330.40314 0.13502776 0.22592406 -0.058836758 0.23799599 -330.40314 0 1069900 -330.40314 -330.40314 -0.17946915 -0.26628804 -0.15467199 -0.1174474 -330.40314 0 1070000 -330.40314 -330.40314 -0.0092943266 0.00014757276 0.0031644882 -0.031195041 -330.40314 0 1070100 -330.40314 -330.40314 -0.12010962 -0.09618622 -0.091870027 -0.17227263 -330.40314 0 1070200 -330.40314 -330.40314 -0.0014910261 -0.0027871182 -0.00025883161 -0.0014271285 -330.40314 0 1070300 -330.40314 -330.40314 0.00015929179 0.00016859714 0.00015441313 0.0001548651 -330.40314 0 1070400 -330.40314 -330.40314 7.0278016e-06 6.2914735e-06 7.1838477e-06 7.6080837e-06 -330.40314 0 1070500 -330.40314 -330.40314 -7.7658386e-08 -9.4995094e-08 -4.397259e-08 -9.4007474e-08 -330.40314 0 1070600 -330.40314 -330.40314 5.827183e-10 1.3767e-09 -8.3239548e-10 1.2038504e-09 -330.40314 0 1070617 -330.40314 -330.40314 -1.0494671e-08 -9.3062513e-09 -1.791758e-08 -4.2601818e-09 -330.40314 0 Loop time of 0.870036 on 1 procs for 1150 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.400324029 -330.403139154 -330.403139154 Force two-norm initial, final = 0.823032 2.5588e-11 Force max component initial, final = 0.719343 2.21938e-11 Final line search alpha, max atom move = 1 2.21938e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72843 | 0.72843 | 0.72843 | 0.0 | 83.72 Neigh | 0.032177 | 0.032177 | 0.032177 | 0.0 | 3.70 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 3.06 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.12 Other | | 0.08154 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1070617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070617 -330.33711 -330.33711 401.81941 255.50327 -79.688681 1029.6436 -330.33711 0 1070700 -330.34461 -330.34461 -15.098319 -9.9243982 -27.146699 -8.2238604 -330.34461 0 1070800 -330.34469 -330.34469 0.41687461 0.40748677 0.64133973 0.20179732 -330.34469 0 1070900 -330.34469 -330.34469 -0.50011061 -0.34822874 0.0697574 -1.2218605 -330.34469 0 1071000 -330.34469 -330.34469 -0.11311475 -0.13315929 -0.16187596 -0.044308999 -330.34469 0 1071100 -330.34469 -330.34469 0.0022970236 -0.0092966584 -0.00027717321 0.016464902 -330.34469 0 1071191 -330.34469 -330.34469 0.0032350516 -0.0084015474 0.0028807329 0.015225969 -330.34469 0 Loop time of 0.473168 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337112475 -330.344693916 -330.344693916 Force two-norm initial, final = 1.36595 4.95602e-05 Force max component initial, final = 1.27505 1.88504e-05 Final line search alpha, max atom move = 1 1.88504e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37716 | 0.37716 | 0.37716 | 0.0 | 79.71 Neigh | 0.037423 | 0.037423 | 0.037423 | 0.0 | 7.91 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 3.28 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.12 Other | | 0.04241 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1071191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071191 -330.25685 -330.25685 475.72624 199.40809 -32.731439 1260.5021 -330.25685 0 1071200 -330.26527 -330.26527 -349.2093 186.87788 -786.62961 -447.87617 -330.26527 0 1071300 -330.26756 -330.26756 -7.4488529 -14.0897 -21.142571 12.885712 -330.26756 0 1071400 -330.2676 -330.2676 1.2216923 1.2322527 1.2002053 1.2326189 -330.2676 0 1071500 -330.2676 -330.2676 -0.019549925 -0.032628891 -0.034602231 0.0085813458 -330.2676 0 1071600 -330.2676 -330.2676 0.00020153866 0.0031078674 0.00074115229 -0.0032444037 -330.2676 0 1071700 -330.2676 -330.2676 6.2154033e-06 -0.00010876504 9.3683869e-05 3.3727381e-05 -330.2676 0 1071800 -330.2676 -330.2676 9.1667049e-08 1.3406383e-06 -1.8941137e-06 8.2847652e-07 -330.2676 0 1071900 -330.2676 -330.2676 2.5294653e-08 4.0850206e-09 4.4502946e-08 2.7295994e-08 -330.2676 0 1071947 -330.2676 -330.2676 -6.9098571e-10 -1.3267916e-09 6.5350071e-10 -1.3996663e-09 -330.2676 0 Loop time of 0.600255 on 1 procs for 756 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 = -330.256853024 -330.267602437 -330.267602437 Force two-norm initial, final = 1.64192 3.18549e-12 Force max component initial, final = 1.56138 1.73329e-12 Final line search alpha, max atom move = 1 1.73329e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4791 | 0.4791 | 0.4791 | 0.0 | 79.82 Neigh | 0.047488 | 0.047488 | 0.047488 | 0.0 | 7.91 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 3.24 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.11 Other | | 0.05339 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 129 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 : 1071947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071947 -330.16794 -330.16794 498.33854 128.23072 4.2657493 1362.5191 -330.16794 0 1072000 -330.1798 -330.1798 -8.7862373 -1.0106322 -1.7375539 -23.610526 -330.1798 0 1072100 -330.18004 -330.18004 -2.099789 -1.6706001 -1.7898892 -2.8388777 -330.18004 0 1072200 -330.18005 -330.18005 0.70809247 0.07111529 1.4147854 0.63837669 -330.18005 0 1072300 -330.18005 -330.18005 1.0994593 1.3062026 0.89231722 1.0998582 -330.18005 0 1072400 -330.18005 -330.18005 0.091794687 -0.036386443 0.12882235 0.18294815 -330.18005 0 1072500 -330.18005 -330.18005 0.0071473693 0.029095459 -0.017502098 0.0098487471 -330.18005 0 1072587 -330.18005 -330.18005 -0.043455777 -0.02969194 -0.047467976 -0.053207415 -330.18005 0 Loop time of 0.517379 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167940305 -330.180048308 -330.180048308 Force two-norm initial, final = 1.76116 9.6739e-05 Force max component initial, final = 1.6883 6.59124e-05 Final line search alpha, max atom move = 1 6.59124e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41409 | 0.41409 | 0.41409 | 0.0 | 80.04 Neigh | 0.039313 | 0.039313 | 0.039313 | 0.0 | 7.60 Comm | 0.016792 | 0.016792 | 0.016792 | 0.0 | 3.25 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.11 Other | | 0.04649 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1072587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072587 -330.07712 -330.07712 490.56541 61.837966 27.632686 1382.2256 -330.07712 0 1072600 -330.08779 -330.08779 31.82391 99.887491 61.410557 -65.826319 -330.08779 0 1072700 -330.0891 -330.0891 54.900587 29.629387 83.839592 51.232783 -330.0891 0 1072800 -330.08917 -330.08917 0.98521311 -1.4383194 2.2495069 2.1444518 -330.08917 0 1072900 -330.08917 -330.08917 1.0147989 0.39194515 1.3163872 1.3360642 -330.08917 0 1073000 -330.08917 -330.08917 0.040903223 -0.02604349 0.035315315 0.11343784 -330.08917 0 1073100 -330.08918 -330.08918 -0.054676086 -0.061591233 -0.071373153 -0.031063871 -330.08918 0 1073200 -330.08918 -330.08918 0.20558021 0.24999883 0.19144482 0.17529697 -330.08918 0 1073300 -330.08918 -330.08918 -0.0039881794 -0.02595159 -0.025698781 0.039685833 -330.08918 0 1073400 -330.08918 -330.08918 -1.6416017e-05 -0.00049335618 0.00070431048 -0.00026020236 -330.08918 0 1073500 -330.08918 -330.08918 -1.286312e-06 -1.2510905e-06 -1.388911e-06 -1.2189345e-06 -330.08918 0 1073567 -330.08918 -330.08918 8.031095e-08 6.5271854e-08 1.1894186e-07 5.6719136e-08 -330.08918 0 Loop time of 0.738653 on 1 procs for 980 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 = -330.077117279 -330.089175006 -330.089175006 Force two-norm initial, final = 1.7804 1.83746e-10 Force max component initial, final = 1.71332 1.47486e-10 Final line search alpha, max atom move = 1 1.47486e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60278 | 0.60278 | 0.60278 | 0.0 | 81.61 Neigh | 0.045822 | 0.045822 | 0.045822 | 0.0 | 6.20 Comm | 0.023315 | 0.023315 | 0.023315 | 0.0 | 3.16 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.12 Other | | 0.0657 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073567 -329.98949 -329.98949 467.45945 15.002083 42.500518 1344.8757 -329.98949 0 1073600 -330.00017 -330.00017 23.260737 -28.416074 28.661604 69.53668 -330.00017 0 1073700 -330.00055 -330.00055 6.1286219 6.0611925 4.4880601 7.8366132 -330.00055 0 1073800 -330.00055 -330.00055 0.34968885 -0.29181546 0.61130482 0.72957719 -330.00055 0 1073900 -330.00056 -330.00056 0.95003645 2.3820275 0.013711254 0.45437054 -330.00056 0 1074000 -330.00056 -330.00056 -0.0071771787 -0.05435851 0.038895446 -0.0060684727 -330.00056 0 1074100 -330.00056 -330.00056 0.014945452 0.039628399 0.015412974 -0.010205018 -330.00056 0 1074113 -330.00056 -330.00056 -0.01749731 -0.039261693 -0.014833679 0.0016034431 -330.00056 0 Loop time of 0.431246 on 1 procs for 546 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 = -329.989488909 -330.000555333 -330.000555333 Force two-norm initial, final = 1.72992 8.07677e-05 Force max component initial, final = 1.66763 4.8713e-05 Final line search alpha, max atom move = 1 4.8713e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34568 | 0.34568 | 0.34568 | 0.0 | 80.16 Neigh | 0.032868 | 0.032868 | 0.032868 | 0.0 | 7.62 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 3.23 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.03817 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1074113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074113 -329.90886 -329.90886 434.97483 -9.4610122 51.896827 1262.4887 -329.90886 0 1074200 -329.91829 -329.91829 7.4210252 -8.6755054 1.7183788 29.220202 -329.91829 0 1074300 -329.91835 -329.91835 0.64921146 1.3177269 0.61640294 0.013504487 -329.91835 0 1074400 -329.91835 -329.91835 -0.19094232 -0.5053351 0.245846 -0.31333786 -329.91835 0 1074500 -329.91835 -329.91835 0.15358884 0.052728524 0.35394023 0.054097775 -329.91835 0 1074600 -329.91835 -329.91835 -0.019354436 0.071337321 -0.13573086 0.0063302349 -329.91835 0 1074700 -329.91835 -329.91835 0.0091062681 -0.0097727555 0.018045456 0.019046104 -329.91835 0 1074800 -329.91835 -329.91835 0.00028902625 -0.00058528212 -0.0012253981 0.002677759 -329.91835 0 1074900 -329.91835 -329.91835 -3.7566924e-07 -6.8853987e-06 -1.8017477e-06 7.5601387e-06 -329.91835 0 1074931 -329.91835 -329.91835 7.317159e-09 -1.2159951e-07 8.2185056e-08 6.1365935e-08 -329.91835 0 Loop time of 0.663104 on 1 procs for 818 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908861745 -329.918353074 -329.918353074 Force two-norm initial, final = 1.62317 2.18979e-09 Force max component initial, final = 1.56603 6.51847e-10 Final line search alpha, max atom move = 1 6.51847e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 82.24 Neigh | 0.034992 | 0.034992 | 0.034992 | 0.0 | 5.28 Comm | 0.020713 | 0.020713 | 0.020713 | 0.0 | 3.12 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.12 Other | | 0.0611 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 99 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 : 1074931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074931 -329.93949 -329.93949 -102.37162 -36.559945 37.222829 -307.77774 -329.93949 0 1075000 -329.94008 -329.94008 -1.2688024 -3.506655 -3.0456807 2.7459284 -329.94008 0 1075100 -329.94009 -329.94009 0.33246282 0.27026184 0.62529432 0.10183232 -329.94009 0 1075200 -329.94009 -329.94009 0.15326834 0.29124502 0.019983745 0.14857626 -329.94009 0 1075300 -329.94009 -329.94009 -0.0043049783 -0.027317178 0.0072655602 0.0071366826 -329.94009 0 1075400 -329.94009 -329.94009 0.00038515041 0.0048614398 -0.0067196627 0.0030136742 -329.94009 0 1075500 -329.94009 -329.94009 0.00077042565 0.00076512064 0.00068263517 0.00086352114 -329.94009 0 1075600 -329.94009 -329.94009 -4.5064395e-08 -1.6278802e-05 9.1788487e-06 6.9647602e-06 -329.94009 0 1075698 -329.94009 -329.94009 -2.5464005e-07 -2.680501e-07 -2.3915244e-07 -2.5671762e-07 -329.94009 0 Loop time of 0.572097 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.939487844 -329.940086059 -329.940086059 Force two-norm initial, final = 0.399454 6.31095e-10 Force max component initial, final = 0.381912 3.32587e-10 Final line search alpha, max atom move = 1 3.32587e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48276 | 0.48276 | 0.48276 | 0.0 | 84.38 Neigh | 0.01791 | 0.01791 | 0.01791 | 0.0 | 3.13 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 3.04 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.12 Other | | 0.05321 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1075698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075698 -329.85986 -329.85986 381.1636 -33.5428 52.495513 1124.5381 -329.85986 0 1075700 -329.86063 -329.86063 -22.696564 25.944006 39.358452 -133.39215 -329.86063 0 1075800 -329.86727 -329.86727 80.46045 69.389604 113.48324 58.508509 -329.86727 0 1075900 -329.8673 -329.8673 -0.61170917 0.0089629881 -0.98828559 -0.85580489 -329.8673 0 1076000 -329.8673 -329.8673 -0.61894483 -1.1392105 -0.59839275 -0.11923129 -329.8673 0 1076100 -329.8673 -329.8673 -0.27859107 -0.25916487 -0.12493984 -0.45166851 -329.8673 0 1076200 -329.8673 -329.8673 -0.48612486 -0.78229144 -0.62706363 -0.049019493 -329.8673 0 1076300 -329.8673 -329.8673 -0.13226348 -0.2649557 -0.10982056 -0.022014193 -329.8673 0 1076400 -329.8673 -329.8673 -0.025855246 -0.047990167 0.032578082 -0.062153655 -329.8673 0 1076500 -329.8673 -329.8673 -0.0072698071 -0.0077754312 -0.006802567 -0.007231423 -329.8673 0 1076600 -329.8673 -329.8673 2.8917404e-06 6.0042286e-05 1.3080134e-05 -6.4447199e-05 -329.8673 0 1076700 -329.8673 -329.8673 -1.6319142e-08 -4.1997565e-07 1.2376647e-07 2.4725176e-07 -329.8673 0 1076712 -329.8673 -329.8673 -2.0514704e-07 -4.556107e-08 -4.3994903e-07 -1.2993103e-07 -329.8673 0 Loop time of 0.918047 on 1 procs for 1014 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 = -329.859863454 -329.867304742 -329.867304742 Force two-norm initial, final = 1.44601 5.74083e-10 Force max component initial, final = 1.39528 5.46021e-10 Final line search alpha, max atom move = 1 5.46021e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79133 | 0.79133 | 0.79133 | 0.0 | 86.20 Neigh | 0.023384 | 0.023384 | 0.023384 | 0.0 | 2.55 Comm | 0.023276 | 0.023276 | 0.023276 | 0.0 | 2.54 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.10 Other | | 0.07898 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1076712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076712 -329.79893 -329.79893 324.12125 -48.769782 41.878184 979.25535 -329.79893 0 1076800 -329.80446 -329.80446 -0.33955343 -0.79836655 -3.2742885 3.0539947 -329.80446 0 1076900 -329.80448 -329.80448 -1.0698561 -1.0115049 -1.3353761 -0.86268727 -329.80448 0 1077000 -329.80448 -329.80448 -0.84510274 -2.1393602 -0.2554373 -0.14051071 -329.80448 0 1077100 -329.80448 -329.80448 -0.20358542 -0.11803391 -0.32333961 -0.16938274 -329.80448 0 1077200 -329.80448 -329.80448 0.0032551047 -0.032864302 -0.013498138 0.056127754 -329.80448 0 1077300 -329.80448 -329.80448 0.0019592691 0.0047229847 0.0019686766 -0.00081385398 -329.80448 0 1077400 -329.80448 -329.80448 0.00018601522 0.0040427047 0.0021977142 -0.0056823732 -329.80448 0 1077500 -329.80448 -329.80448 -9.9264915e-08 -1.3386935e-06 -6.8938786e-07 1.7302866e-06 -329.80448 0 1077600 -329.80448 -329.80448 4.6362558e-09 2.0375909e-08 -4.9520371e-09 -1.5151041e-09 -329.80448 0 1077608 -329.80448 -329.80448 1.2197401e-08 1.0127826e-08 8.1763018e-10 2.5646747e-08 -329.80448 0 Loop time of 0.753811 on 1 procs for 896 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 = -329.798933863 -329.804481853 -329.804481853 Force two-norm initial, final = 1.25928 4.22977e-11 Force max component initial, final = 1.2154 3.18277e-11 Final line search alpha, max atom move = 1 3.18277e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61432 | 0.61432 | 0.61432 | 0.0 | 81.49 Neigh | 0.030234 | 0.030234 | 0.030234 | 0.0 | 4.01 Comm | 0.042568 | 0.042568 | 0.042568 | 0.0 | 5.65 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.06569 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1077608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077608 -329.74804 -329.74804 259.54169 -62.885574 26.861039 814.64961 -329.74804 0 1077700 -329.7518 -329.7518 8.9634157 2.5195326 0.24144761 24.129267 -329.7518 0 1077800 -329.75184 -329.75184 0.67267568 -0.39794101 1.4194573 0.99651073 -329.75184 0 1077900 -329.75184 -329.75184 0.79895299 0.74889151 0.17346711 1.4745004 -329.75184 0 1078000 -329.75184 -329.75184 -0.1081477 -0.049664129 -0.10889978 -0.16587918 -329.75184 0 1078100 -329.75184 -329.75184 -0.0042766911 0.0011808955 -0.016458681 0.0024477121 -329.75184 0 1078200 -329.75184 -329.75184 -0.00060657476 -0.0020084596 -6.6127415e-05 0.00025486275 -329.75184 0 1078243 -329.75184 -329.75184 0.00060776924 0.00072180773 0.0012961368 -0.00019463681 -329.75184 0 Loop time of 0.563189 on 1 procs for 635 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 = -329.748036464 -329.751837615 -329.751837615 Force two-norm initial, final = 1.04862 1.91605e-06 Force max component initial, final = 1.01138 1.60946e-06 Final line search alpha, max atom move = 1 1.60946e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45362 | 0.45362 | 0.45362 | 0.0 | 80.54 Neigh | 0.024689 | 0.024689 | 0.024689 | 0.0 | 4.38 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 3.34 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.06546 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1078243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078243 -329.70685 -329.70685 199.57687 -60.923929 14.370226 645.28431 -329.70685 0 1078300 -329.70917 -329.70917 32.352356 47.696279 -4.667666 54.028455 -329.70917 0 1078400 -329.70923 -329.70923 -0.40712457 -1.991067 2.8845242 -2.1148309 -329.70923 0 1078500 -329.70923 -329.70923 -0.47119523 -1.6584794 0.55032089 -0.30542715 -329.70923 0 1078600 -329.70923 -329.70923 0.18863605 0.067415273 0.57481943 -0.076326548 -329.70923 0 1078700 -329.70923 -329.70923 0.028167402 0.28448541 -0.10856193 -0.091421277 -329.70923 0 1078800 -329.70923 -329.70923 -0.061350791 -0.072552631 -0.028465416 -0.083034325 -329.70923 0 1078900 -329.70923 -329.70923 -0.0046860414 -0.010385662 0.044464814 -0.048137276 -329.70923 0 1079000 -329.70923 -329.70923 -0.00010221196 4.676124e-05 -0.00018619586 -0.00016720126 -329.70923 0 1079037 -329.70923 -329.70923 6.7788235e-05 6.0549562e-05 6.6234737e-05 7.6580408e-05 -329.70923 0 Loop time of 0.782115 on 1 procs for 794 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 = -329.70685367 -329.709233364 -329.709233364 Force two-norm initial, final = 0.831452 1.46569e-07 Force max component initial, final = 0.801289 9.50863e-08 Final line search alpha, max atom move = 1 9.50863e-08 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66099 | 0.66099 | 0.66099 | 0.0 | 84.51 Neigh | 0.04038 | 0.04038 | 0.04038 | 0.0 | 5.16 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 2.53 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.09 Other | | 0.0601 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1079037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079037 -329.67547 -329.67547 149.59891 -36.673082 6.5374529 478.93236 -329.67547 0 1079100 -329.67676 -329.67676 3.714528 3.5745896 3.2811 4.2878944 -329.67676 0 1079200 -329.67679 -329.67679 -2.1965836 -3.5448494 -1.2605588 -1.7843426 -329.67679 0 1079300 -329.67679 -329.67679 -0.49085158 -0.33072218 -0.2155058 -0.92632675 -329.67679 0 1079400 -329.67679 -329.67679 -0.29927496 -0.43907168 -0.27090267 -0.18785054 -329.67679 0 1079500 -329.67679 -329.67679 -8.8905827e-05 -0.0064372842 -0.00021548572 0.0063860524 -329.67679 0 1079600 -329.67679 -329.67679 -0.00021425435 -0.0022322698 -0.00032410824 0.001913615 -329.67679 0 1079688 -329.67679 -329.67679 6.7917946e-08 -9.4619586e-07 -8.3218632e-08 1.2331683e-06 -329.67679 0 Loop time of 0.53259 on 1 procs for 651 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 = -329.675468567 -329.676788915 -329.676788915 Force two-norm initial, final = 0.616241 4.17146e-09 Force max component initial, final = 0.594821 1.53147e-09 Final line search alpha, max atom move = 1 1.53147e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4281 | 0.4281 | 0.4281 | 0.0 | 80.38 Neigh | 0.025846 | 0.025846 | 0.025846 | 0.0 | 4.85 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 2.80 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.11 Other | | 0.06303 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1079688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079688 -329.65447 -329.65447 104.85247 -2.8121675 2.3144854 315.0551 -329.65447 0 1079700 -329.65499 -329.65499 -6.1352309 -9.410729 -9.3343942 0.33943044 -329.65499 0 1079800 -329.65505 -329.65505 0.10540812 0.12800249 0.24822704 -0.060005187 -329.65505 0 1079900 -329.65505 -329.65505 -0.31628227 -1.1948922 -0.015817816 0.26186326 -329.65505 0 1080000 -329.65505 -329.65505 -0.080868088 -0.084289155 0.065079353 -0.22339446 -329.65505 0 1080100 -329.65505 -329.65505 -0.06068903 -0.0088148209 -0.071314424 -0.10193784 -329.65505 0 1080200 -329.65505 -329.65505 0.0054272102 0.0043062435 0.006971669 0.005003718 -329.65505 0 1080300 -329.65505 -329.65505 -0.00010688573 -8.5804555e-05 -0.00013402591 -0.00010082674 -329.65505 0 1080400 -329.65505 -329.65505 3.8538064e-07 -2.4132219e-06 1.4565157e-06 2.112848e-06 -329.65505 0 1080454 -329.65505 -329.65505 -6.8627302e-07 -7.934696e-07 -5.9736915e-07 -6.6798032e-07 -329.65505 0 Loop time of 0.581472 on 1 procs for 766 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 = -329.654468229 -329.655053223 -329.655053223 Force two-norm initial, final = 0.404505 1.49952e-09 Force max component initial, final = 0.391341 9.85698e-10 Final line search alpha, max atom move = 1 9.85698e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48967 | 0.48967 | 0.48967 | 0.0 | 84.21 Neigh | 0.019741 | 0.019741 | 0.019741 | 0.0 | 3.39 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 3.04 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.12 Other | | 0.05354 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1080454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080454 -329.64457 -329.64457 53.132408 11.877546 0.092970763 147.42671 -329.64457 0 1080500 -329.64471 -329.64471 1.2373938 0.70464044 -0.3183168 3.3258576 -329.64471 0 1080600 -329.64471 -329.64471 1.537772 2.0604422 0.97813521 1.5747386 -329.64471 0 1080700 -329.64471 -329.64471 -0.0021872035 -0.015257545 -0.0087017309 0.017397665 -329.64471 0 1080800 -329.64471 -329.64471 8.3292803e-05 -0.00066216051 0.00048096015 0.00043107877 -329.64471 0 1080831 -329.64471 -329.64471 -0.00017337277 -0.00012567077 -0.00016412229 -0.00023032524 -329.64471 0 Loop time of 0.297334 on 1 procs for 377 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644570673 -329.644712269 -329.644712269 Force two-norm initial, final = 0.19044 7.1855e-07 Force max component initial, final = 0.183141 2.86121e-07 Final line search alpha, max atom move = 1 2.86121e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25011 | 0.25011 | 0.25011 | 0.0 | 84.12 Neigh | 0.0094724 | 0.0094724 | 0.0094724 | 0.0 | 3.19 Comm | 0.0094585 | 0.0094585 | 0.0094585 | 0.0 | 3.18 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.13 Other | | 0.02783 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1080831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080831 -329.64613 -329.64613 -8.8529112 -1.4908598 -0.98041689 -24.087457 -329.64613 0 1080900 -329.64614 -329.64614 -0.048013174 0.048991969 0.12749531 -0.3205268 -329.64614 0 1081000 -329.64614 -329.64614 -0.0081156655 -0.015587418 -0.026868983 0.018109405 -329.64614 0 1081100 -329.64614 -329.64614 1.7703993e-05 1.3129294e-05 4.2735767e-05 -2.7530832e-06 -329.64614 0 1081200 -329.64614 -329.64614 1.4768551e-07 3.128243e-07 2.9983794e-07 -1.6960571e-07 -329.64614 0 1081300 -329.64614 -329.64614 -3.0931536e-08 -6.0777268e-08 -1.3963063e-08 -1.8054277e-08 -329.64614 0 1081324 -329.64614 -329.64614 -2.8255128e-08 -5.0254598e-08 1.5994247e-08 -5.0505033e-08 -329.64614 0 Loop time of 0.359758 on 1 procs for 493 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 = -329.646125962 -329.64614259 -329.64614259 Force two-norm initial, final = 0.0344614 9.12825e-11 Force max component initial, final = 0.0299241 6.2743e-11 Final line search alpha, max atom move = 1 6.2743e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31277 | 0.31277 | 0.31277 | 0.0 | 86.94 Neigh | 0.002528 | 0.002528 | 0.002528 | 0.0 | 0.70 Comm | 0.010324 | 0.010324 | 0.010324 | 0.0 | 2.87 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.12 Other | | 0.03361 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 8 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 : 1081324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081324 -329.65906 -329.65906 -66.780025 -10.444535 -1.7454578 -188.15008 -329.65906 0 1081400 -329.65928 -329.65928 1.4476039 -1.5493279 1.4752013 4.4169384 -329.65928 0 1081500 -329.65928 -329.65928 0.022403496 0.069625762 -0.076984279 0.074569004 -329.65928 0 1081600 -329.65928 -329.65928 0.13329282 0.12582738 0.20184481 0.072206272 -329.65928 0 1081700 -329.65928 -329.65928 -0.0028251477 0.0060939207 -0.0025416553 -0.012027709 -329.65928 0 1081770 -329.65928 -329.65928 -9.9376819e-05 -0.00011801477 -9.5680852e-05 -8.4434838e-05 -329.65928 0 Loop time of 0.330719 on 1 procs for 446 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 = -329.659055049 -329.659279894 -329.659279894 Force two-norm initial, final = 0.242131 2.17163e-07 Force max component initial, final = 0.233739 1.46602e-07 Final line search alpha, max atom move = 1 1.46602e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2779 | 0.2779 | 0.2779 | 0.0 | 84.03 Neigh | 0.011709 | 0.011709 | 0.011709 | 0.0 | 3.54 Comm | 0.0098863 | 0.0098863 | 0.0098863 | 0.0 | 2.99 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.12 Other | | 0.03077 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1081770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081770 -329.68292 -329.68292 -110.32336 9.561397 -3.1139793 -337.4175 -329.68292 0 1081800 -329.68359 -329.68359 -1.8080928 -2.0854427 -1.17113 -2.1677059 -329.68359 0 1081900 -329.68363 -329.68363 -3.7262993 -1.4501399 -3.9854624 -5.7432956 -329.68363 0 1082000 -329.68363 -329.68363 0.14224369 0.63881974 -0.028749976 -0.18333869 -329.68363 0 1082100 -329.68363 -329.68363 -0.064714061 -0.034581995 -0.079355616 -0.080204574 -329.68363 0 1082200 -329.68363 -329.68363 -0.022276477 -0.03357345 0.056767148 -0.090023128 -329.68363 0 1082300 -329.68363 -329.68363 -0.0048803523 -0.0077391469 0.013842841 -0.020744751 -329.68363 0 1082381 -329.68363 -329.68363 0.00037877864 0.0019779319 -0.00098355975 0.00014196373 -329.68363 0 Loop time of 0.474721 on 1 procs for 611 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682915487 -329.683629146 -329.683629146 Force two-norm initial, final = 0.433354 4.38084e-06 Force max component initial, final = 0.419148 2.45673e-06 Final line search alpha, max atom move = 1 2.45673e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39675 | 0.39675 | 0.39675 | 0.0 | 83.57 Neigh | 0.020062 | 0.020062 | 0.020062 | 0.0 | 4.23 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 3.01 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.12 Other | | 0.04294 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1082381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082381 -329.71705 -329.71705 -147.8356 40.935383 -6.3276398 -478.11453 -329.71705 0 1082400 -329.71838 -329.71838 -47.960232 16.937078 -32.095709 -128.72207 -329.71838 0 1082500 -329.71851 -329.71851 -3.23087 -8.6659318 -0.18614408 -0.84053417 -329.71851 0 1082600 -329.71851 -329.71851 0.18803434 0.067851579 -0.089222704 0.58547416 -329.71851 0 1082700 -329.71851 -329.71851 -0.66145339 -0.42399012 -0.50746693 -1.0529031 -329.71851 0 1082800 -329.71851 -329.71851 -0.12821845 -0.018651015 -0.1635814 -0.20242294 -329.71851 0 1082900 -329.71851 -329.71851 -0.00026424699 0.00059054531 -0.0012705718 -0.0001127145 -329.71851 0 1083000 -329.71851 -329.71851 -4.7638406e-06 -6.0790104e-06 -7.3065411e-06 -9.0597032e-07 -329.71851 0 1083029 -329.71851 -329.71851 8.4797287e-06 6.5371601e-06 1.3658412e-05 5.2436141e-06 -329.71851 0 Loop time of 0.490967 on 1 procs for 648 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 = -329.717052268 -329.718510855 -329.718510855 Force two-norm initial, final = 0.615802 5.54262e-08 Force max component initial, final = 0.593865 1.69628e-08 Final line search alpha, max atom move = 1 1.69628e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41121 | 0.41121 | 0.41121 | 0.0 | 83.76 Neigh | 0.019263 | 0.019263 | 0.019263 | 0.0 | 3.92 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 3.00 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04501 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1083029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083029 -329.76109 -329.76109 -192.15997 56.399381 -13.321626 -619.55765 -329.76109 0 1083100 -329.76355 -329.76355 -8.5180846 -20.735099 -4.086785 -0.73237003 -329.76355 0 1083200 -329.76359 -329.76359 1.3450848 0.69952317 1.7735498 1.5621815 -329.76359 0 1083300 -329.76359 -329.76359 0.90265747 1.0814284 -0.18890508 1.8154491 -329.76359 0 1083400 -329.76359 -329.76359 -0.016176472 0.012065918 -0.013143017 -0.047452316 -329.76359 0 1083500 -329.76359 -329.76359 -0.044440731 -0.059223218 -0.028100838 -0.045998136 -329.76359 0 1083600 -329.76359 -329.76359 -0.0057812087 -0.01450243 -0.0080234863 0.0051822904 -329.76359 0 1083700 -329.76359 -329.76359 -0.013825168 -0.0015411979 -0.035969281 -0.0039650252 -329.76359 0 1083800 -329.76359 -329.76359 -0.0043331659 -0.0046938913 -0.0032432079 -0.0050623987 -329.76359 0 1083900 -329.76359 -329.76359 -2.1935946e-07 -1.5043739e-07 7.9465928e-08 -5.871069e-07 -329.76359 0 1084000 -329.76359 -329.76359 3.4982987e-08 -7.4554428e-08 1.1051637e-07 6.898702e-08 -329.76359 0 1084054 -329.76359 -329.76359 1.5705982e-08 2.9189651e-09 1.5802649e-08 2.8396333e-08 -329.76359 0 Loop time of 0.845669 on 1 procs for 1025 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 = -329.761088113 -329.763592126 -329.763592126 Force two-norm initial, final = 0.798184 4.08181e-11 Force max component initial, final = 0.769446 3.52694e-11 Final line search alpha, max atom move = 1 3.52694e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70137 | 0.70137 | 0.70137 | 0.0 | 82.94 Neigh | 0.036594 | 0.036594 | 0.036594 | 0.0 | 4.33 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 2.88 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.10 Other | | 0.08227 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1084054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084054 -329.81523 -329.81523 -246.56875 48.776471 -24.962979 -763.51973 -329.81523 0 1084100 -329.81901 -329.81901 13.131232 18.100139 8.2166876 13.076869 -329.81901 0 1084200 -329.81913 -329.81913 -0.14101227 -0.54511045 0.2765314 -0.15445776 -329.81913 0 1084300 -329.81913 -329.81913 -0.14159396 0.15672796 0.036175616 -0.61768544 -329.81913 0 1084400 -329.81913 -329.81913 -0.23866019 -0.20458145 -0.082862156 -0.42853697 -329.81913 0 1084500 -329.81913 -329.81913 -0.059429722 -0.17945052 0.31207551 -0.31091416 -329.81913 0 1084600 -329.81913 -329.81913 -0.010646449 -0.00057090966 -0.016515908 -0.014852528 -329.81913 0 1084670 -329.81913 -329.81913 -0.00015428656 -0.00068417043 0.00021759257 3.7181778e-06 -329.81913 0 Loop time of 0.538717 on 1 procs for 616 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 = -329.815234357 -329.819126739 -329.819126739 Force two-norm initial, final = 0.981636 9.70445e-07 Force max component initial, final = 0.948065 8.49235e-07 Final line search alpha, max atom move = 1 8.49235e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42115 | 0.42115 | 0.42115 | 0.0 | 78.18 Neigh | 0.056026 | 0.056026 | 0.056026 | 0.0 | 10.40 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 2.91 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.10 Other | | 0.04522 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084670 -329.8801 -329.8801 -303.74885 28.567745 -38.658497 -901.1558 -329.8801 0 1084700 -329.88537 -329.88537 -73.377207 -84.030766 51.820854 -187.92171 -329.88537 0 1084800 -329.88566 -329.88566 1.8396331 6.7313713 1.5278168 -2.7402889 -329.88566 0 1084900 -329.88566 -329.88566 -0.29433879 -0.098424187 -0.49668221 -0.28790998 -329.88566 0 1085000 -329.88566 -329.88566 -0.19736985 -0.3620639 0.092029117 -0.32207478 -329.88566 0 1085100 -329.88566 -329.88566 -0.0024297463 0.018738331 -0.015566131 -0.010461439 -329.88566 0 1085200 -329.88566 -329.88566 -0.00024256552 -0.0036499821 0.001745577 0.0011767085 -329.88566 0 1085300 -329.88566 -329.88566 -8.9470943e-06 2.1483436e-06 9.2332939e-05 -0.00012132257 -329.88566 0 1085400 -329.88566 -329.88566 3.2205306e-08 -4.1879515e-08 1.031112e-07 3.5384234e-08 -329.88566 0 1085500 -329.88566 -329.88566 -9.9757034e-09 -1.6090442e-08 -1.1214734e-08 -2.6219346e-09 -329.88566 0 1085510 -329.88566 -329.88566 -5.8679666e-09 -5.6148925e-09 -5.6043252e-09 -6.3846823e-09 -329.88566 0 Loop time of 1.03576 on 1 procs for 840 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 = -329.880101576 -329.885664821 -329.885664821 Force two-norm initial, final = 1.15712 1.50287e-11 Force max component initial, final = 1.1187 7.927e-12 Final line search alpha, max atom move = 1 7.927e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8512 | 0.8512 | 0.8512 | 0.0 | 82.18 Neigh | 0.025587 | 0.025587 | 0.025587 | 0.0 | 2.47 Comm | 0.044392 | 0.044392 | 0.044392 | 0.0 | 4.29 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.016895 | 0.016895 | 0.016895 | 0.0 | 1.63 Other | | 0.09752 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1085510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085510 -329.95586 -329.95586 -348.66895 13.805433 -47.437825 -1012.3745 -329.95586 0 1085600 -329.96309 -329.96309 0.79103102 -1.7212419 3.3906282 0.70370676 -329.96309 0 1085700 -329.96311 -329.96311 0.43378924 -0.45957562 1.3765491 0.3843942 -329.96311 0 1085800 -329.96311 -329.96311 0.063501079 2.3239535 -0.87840302 -1.2550472 -329.96311 0 1085900 -329.96311 -329.96311 0.045603763 0.058824492 0.016904504 0.061082292 -329.96311 0 1086000 -329.96311 -329.96311 0.00035138635 0.0085343641 0.00024551865 -0.0077257238 -329.96311 0 1086100 -329.96311 -329.96311 5.4778861e-06 1.5525284e-07 -7.4754511e-06 2.3753857e-05 -329.96311 0 1086200 -329.96311 -329.96311 -1.2691361e-06 -1.3136595e-06 2.4143666e-06 -4.9081154e-06 -329.96311 0 1086261 -329.96311 -329.96311 -2.0586209e-09 1.1236382e-08 -6.2149907e-08 4.4737662e-08 -329.96311 0 Loop time of 0.642735 on 1 procs for 751 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 = -329.955858222 -329.963110766 -329.963110766 Force two-norm initial, final = 1.30011 4.21419e-10 Force max component initial, final = 1.25641 8.96213e-11 Final line search alpha, max atom move = 1 8.96213e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52318 | 0.52318 | 0.52318 | 0.0 | 81.40 Neigh | 0.045962 | 0.045962 | 0.045962 | 0.0 | 7.15 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 2.86 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.11 Other | | 0.05436 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086261 -330.04092 -330.04092 -371.71889 9.3758999 -46.733994 -1077.7986 -330.04092 0 1086300 -330.04914 -330.04914 -11.683497 -31.457418 25.074153 -28.667226 -330.04914 0 1086400 -330.04951 -330.04951 -1.5670328 -7.8649983 1.8170913 1.3468088 -330.04951 0 1086500 -330.04952 -330.04952 0.10386782 0.02947582 0.13623764 0.14589 -330.04952 0 1086600 -330.04952 -330.04952 0.36332321 -0.12471355 0.66479415 0.54988903 -330.04952 0 1086700 -330.04952 -330.04952 0.092749958 0.03914189 0.1225039 0.11660409 -330.04952 0 1086800 -330.04952 -330.04952 0.0050366873 -0.0064341453 0.02686328 -0.0053190733 -330.04952 0 1086900 -330.04952 -330.04952 9.7640564e-05 0.00059262381 2.6333282e-05 -0.0003260354 -330.04952 0 1087000 -330.04952 -330.04952 -5.6616144e-05 -0.00063899703 0.00029198694 0.00017716165 -330.04952 0 1087079 -330.04952 -330.04952 -1.0020119e-08 -7.919113e-07 -8.0680257e-07 1.5686535e-06 -330.04952 0 Loop time of 0.718001 on 1 procs for 818 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 = -330.040922497 -330.049524165 -330.049524165 Force two-norm initial, final = 1.38542 2.4039e-09 Force max component initial, final = 1.33716 1.9465e-09 Final line search alpha, max atom move = 1 1.9465e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58332 | 0.58332 | 0.58332 | 0.0 | 81.24 Neigh | 0.055335 | 0.055335 | 0.055335 | 0.0 | 7.71 Comm | 0.020324 | 0.020324 | 0.020324 | 0.0 | 2.83 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.10 Other | | 0.05813 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 108 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 : 1087079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087079 -330.13146 -330.13146 -378.61718 -2.9003193 -39.564245 -1093.387 -330.13146 0 1087100 -330.14022 -330.14022 -59.225599 -45.48935 -70.220813 -61.966633 -330.14022 0 1087200 -330.14079 -330.14079 1.0287888 24.895952 -2.4501451 -19.359441 -330.14079 0 1087300 -330.14086 -330.14086 -0.91510569 -0.73816458 -0.95750144 -1.049651 -330.14086 0 1087400 -330.14086 -330.14086 -0.12715536 -0.53910277 -0.56820038 0.72583705 -330.14086 0 1087500 -330.14086 -330.14086 0.30608018 0.33145244 0.3769626 0.20982552 -330.14086 0 1087600 -330.14086 -330.14086 -0.016364576 -0.011609825 -0.006001468 -0.031482435 -330.14086 0 1087700 -330.14086 -330.14086 0.0051818573 0.0071450635 0.0081714733 0.00022903516 -330.14086 0 1087800 -330.14086 -330.14086 0.00074408685 0.00026050132 0.0012817975 0.00068996177 -330.14086 0 1087900 -330.14086 -330.14086 -8.3916828e-06 -8.8645765e-06 -8.0420487e-06 -8.2684232e-06 -330.14086 0 1087984 -330.14086 -330.14086 4.783579e-08 6.2805702e-08 7.9019698e-08 1.6819702e-09 -330.14086 0 Loop time of 0.828191 on 1 procs for 905 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 = -330.131455622 -330.140859561 -330.140859561 Force two-norm initial, final = 1.40745 1.39856e-10 Force max component initial, final = 1.35604 9.79715e-11 Final line search alpha, max atom move = 1 9.79715e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6488 | 0.6488 | 0.6488 | 0.0 | 78.34 Neigh | 0.079875 | 0.079875 | 0.079875 | 0.0 | 9.64 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 2.64 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.10 Other | | 0.07673 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 123 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 : 1087984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087984 -330.22206 -330.22206 -375.48161 -36.845393 -28.848612 -1060.7508 -330.22206 0 1088000 -330.23064 -330.23064 125.62829 -14.246355 237.89593 153.23531 -330.23064 0 1088100 -330.23152 -330.23152 0.85824324 2.5952798 -2.6894187 2.6688687 -330.23152 0 1088200 -330.23157 -330.23157 -2.6816058 -1.5675888 -6.0689039 -0.40832463 -330.23157 0 1088300 -330.23157 -330.23157 -0.10471028 0.10462538 -0.12845683 -0.29029939 -330.23157 0 1088400 -330.23157 -330.23157 -0.19363468 -0.18767601 0.31963753 -0.71286555 -330.23157 0 1088500 -330.23157 -330.23157 -0.0025799462 -0.00040418482 0.0056588274 -0.012994481 -330.23157 0 1088508 -330.23157 -330.23157 -0.00026485119 -0.0092777133 0.0012140807 0.007269079 -330.23157 0 Loop time of 0.435325 on 1 procs for 524 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 = -330.222058788 -330.231573308 -330.231573308 Force two-norm initial, final = 1.36832 1.47211e-05 Force max component initial, final = 1.31513 1.14962e-05 Final line search alpha, max atom move = 1 1.14962e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34325 | 0.34325 | 0.34325 | 0.0 | 78.85 Neigh | 0.040781 | 0.040781 | 0.040781 | 0.0 | 9.37 Comm | 0.014036 | 0.014036 | 0.014036 | 0.0 | 3.22 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.12 Other | | 0.03664 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1088508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088508 -330.30629 -330.30629 -354.15606 -83.590195 -10.548553 -968.32942 -330.30629 0 1088600 -330.31488 -330.31488 -5.5925163 -16.711915 2.1863744 -2.2520086 -330.31488 0 1088700 -330.31492 -330.31492 -0.10035704 -0.2338878 0.02278839 -0.089971697 -330.31492 0 1088800 -330.31492 -330.31492 -0.16681663 -0.16091329 -0.12968023 -0.20985638 -330.31492 0 1088900 -330.31492 -330.31492 0.0022568807 0.06835465 0.017252911 -0.078836918 -330.31492 0 1089000 -330.31492 -330.31492 -0.040562579 -0.047513134 -0.039244333 -0.034930271 -330.31492 0 1089100 -330.31492 -330.31492 -0.00031430824 0.00089284915 -0.003847282 0.0020115081 -330.31492 0 1089200 -330.31492 -330.31492 0.00033552345 -0.0036822525 -0.0011545341 0.005843357 -330.31492 0 1089241 -330.31492 -330.31492 -0.0012972912 -0.0015360369 -0.0010059504 -0.0013498862 -330.31492 0 Loop time of 0.567127 on 1 procs for 733 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306287969 -330.314916784 -330.314916784 Force two-norm initial, final = 1.25433 3.56177e-06 Force max component initial, final = 1.20016 1.90283e-06 Final line search alpha, max atom move = 1 1.90283e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46976 | 0.46976 | 0.46976 | 0.0 | 82.83 Neigh | 0.028479 | 0.028479 | 0.028479 | 0.0 | 5.02 Comm | 0.017386 | 0.017386 | 0.017386 | 0.0 | 3.07 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.12 Other | | 0.05072 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1089241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089241 -330.37656 -330.37656 -295.94117 -121.87039 21.739086 -787.6922 -330.37656 0 1089300 -330.38283 -330.38283 -9.1608923 -17.749462 -15.594254 5.8610388 -330.38283 0 1089400 -330.38295 -330.38295 0.51056435 -1.4686834 4.0684815 -1.068105 -330.38295 0 1089500 -330.38296 -330.38296 -0.64339703 -1.6128445 -1.8393588 1.5220122 -330.38296 0 1089600 -330.38296 -330.38296 -5.6023279 -3.5392596 -6.3649389 -6.9027852 -330.38296 0 1089700 -330.38296 -330.38296 -0.0091987717 0.0063763426 0.048335231 -0.082307889 -330.38296 0 1089764 -330.38296 -330.38296 0.00023634873 -0.0061837531 -0.011756983 0.018649782 -330.38296 0 Loop time of 0.437391 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 = -330.37656122 -330.382957492 -330.382957492 Force two-norm initial, final = 1.02985 2.84406e-05 Force max component initial, final = 0.975982 2.31129e-05 Final line search alpha, max atom move = 1 2.31129e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33824 | 0.33824 | 0.33824 | 0.0 | 77.33 Neigh | 0.047498 | 0.047498 | 0.047498 | 0.0 | 10.86 Comm | 0.01458 | 0.01458 | 0.01458 | 0.0 | 3.33 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.10 Other | | 0.03653 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1089764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089764 -330.42507 -330.42507 -186.31051 -132.92718 66.346388 -492.35073 -330.42507 0 1089800 -330.42789 -330.42789 -11.765013 -31.768734 -4.4810259 0.95472044 -330.42789 0 1089900 -330.42804 -330.42804 -2.117955 -1.3781932 -3.8858754 -1.0897964 -330.42804 0 1090000 -330.42804 -330.42804 1.4604211 1.529521 0.63151791 2.2202244 -330.42804 0 1090100 -330.42804 -330.42804 0.37847184 0.49034787 0.43716517 0.20790248 -330.42804 0 1090200 -330.42804 -330.42804 0.24896568 0.42999889 -0.0032562381 0.32015439 -330.42804 0 1090300 -330.42804 -330.42804 0.0092391228 0.082432055 0.037085621 -0.091800307 -330.42804 0 1090303 -330.42804 -330.42804 -0.012576949 -0.072725195 0.064850272 -0.029855922 -330.42804 0 Loop time of 0.515952 on 1 procs for 539 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 = -330.425070367 -330.428039578 -330.428039578 Force two-norm initial, final = 0.664321 0.000131813 Force max component initial, final = 0.609882 9.00687e-05 Final line search alpha, max atom move = 1 9.00687e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44319 | 0.44319 | 0.44319 | 0.0 | 85.90 Neigh | 0.01997 | 0.01997 | 0.01997 | 0.0 | 3.87 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 2.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.10 Other | | 0.03909 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1090303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090303 -330.4467 -330.4467 -42.111508 -120.47973 117.46807 -123.32286 -330.4467 0 1090400 -330.44706 -330.44706 1.8909435 -3.8430756 2.9882045 6.5277018 -330.44706 0 1090500 -330.44706 -330.44706 2.1525019 3.6032702 2.0608808 0.79335469 -330.44706 0 1090600 -330.44706 -330.44706 0.86226979 -0.7394954 1.4878972 1.8384075 -330.44706 0 1090700 -330.44706 -330.44706 -2.4939018 -1.3907828 -3.5098028 -2.5811199 -330.44706 0 1090800 -330.44707 -330.44707 -0.064878283 0.033505572 -0.71722363 0.4890832 -330.44707 0 1090900 -330.44707 -330.44707 -0.075586428 -0.034744725 -0.14525732 -0.04675724 -330.44707 0 1091000 -330.44707 -330.44707 -0.2537319 -0.20921802 -0.33380067 -0.21817701 -330.44707 0 1091100 -330.44707 -330.44707 -0.0082379506 -0.0098185315 -0.00038019079 -0.01451513 -330.44707 0 1091168 -330.44707 -330.44707 -0.00015995433 -0.00018317916 -9.4286258e-05 -0.00020239757 -330.44707 0 Loop time of 0.660364 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4467037 -330.447065594 -330.447065594 Force two-norm initial, final = 0.266233 5.10943e-07 Force max component initial, final = 0.152734 2.50679e-07 Final line search alpha, max atom move = 1 2.50679e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5542 | 0.5542 | 0.5542 | 0.0 | 83.92 Neigh | 0.025111 | 0.025111 | 0.025111 | 0.0 | 3.80 Comm | 0.020394 | 0.020394 | 0.020394 | 0.0 | 3.09 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.11 Other | | 0.05977 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1091168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091168 -330.44065 -330.44065 107.69136 -118.29774 181.31617 260.05564 -330.44065 0 1091200 -330.4413 -330.4413 12.388883 42.218423 -13.648722 8.5969497 -330.4413 0 1091300 -330.44133 -330.44133 -1.1017464 7.2777033 -0.55288775 -10.030055 -330.44133 0 1091400 -330.44133 -330.44133 -0.0060004797 -0.014244449 -0.0081755115 0.0044185216 -330.44133 0 1091500 -330.44133 -330.44133 -0.0092051597 -0.011226898 -0.016340363 -4.8218359e-05 -330.44133 0 1091511 -330.44133 -330.44133 -0.018413807 -0.017135044 -0.07382889 0.035722515 -330.44133 0 Loop time of 0.255144 on 1 procs for 343 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 = -330.440649521 -330.441331273 -330.441331273 Force two-norm initial, final = 0.430807 0.000106804 Force max component initial, final = 0.322062 9.14229e-05 Final line search alpha, max atom move = 1 9.14229e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21607 | 0.21607 | 0.21607 | 0.0 | 84.69 Neigh | 0.0076082 | 0.0076082 | 0.0076082 | 0.0 | 2.98 Comm | 0.0076449 | 0.0076449 | 0.0076449 | 0.0 | 3.00 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.11 Other | | 0.02346 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1091511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091511 -330.41261 -330.41261 194.83921 -139.16846 216.49166 507.19444 -330.41261 0 1091600 -330.41474 -330.41474 -1.4981723 -0.17603424 1.9340093 -6.2524918 -330.41474 0 1091700 -330.41474 -330.41474 1.8963289 0.601788 -0.95916087 6.0463595 -330.41474 0 1091800 -330.41474 -330.41474 0.98943089 -0.086738453 0.71880905 2.3362221 -330.41474 0 1091900 -330.41475 -330.41475 -0.69383475 -0.36671124 -0.93596974 -0.77882328 -330.41475 0 1092000 -330.41475 -330.41475 0.10869904 -0.10951933 0.60432397 -0.16870752 -330.41475 0 1092100 -330.41475 -330.41475 -0.17179665 -0.33759052 -0.0099487602 -0.16785065 -330.41475 0 1092200 -330.41475 -330.41475 -0.11267257 -0.10794334 -0.15146845 -0.078605913 -330.41475 0 1092293 -330.41475 -330.41475 -0.0022917948 -0.0031352023 -0.0014669773 -0.0022732047 -330.41475 0 Loop time of 0.689449 on 1 procs for 782 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 = -330.412612925 -330.414746068 -330.414746068 Force two-norm initial, final = 0.728948 5.13825e-06 Force max component initial, final = 0.628177 3.88476e-06 Final line search alpha, max atom move = 1 3.88476e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56357 | 0.56357 | 0.56357 | 0.0 | 81.74 Neigh | 0.021795 | 0.021795 | 0.021795 | 0.0 | 3.16 Comm | 0.01844 | 0.01844 | 0.01844 | 0.0 | 2.67 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.10 Other | | 0.08482 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1092293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092293 -330.37108 -330.37108 227.7497 -158.41511 220.69083 620.97339 -330.37108 0 1092300 -330.37324 -330.37324 -39.586861 -19.402711 -30.888535 -68.469335 -330.37324 0 1092400 -330.37409 -330.37409 2.7045117 2.8390139 3.0134448 2.2610763 -330.37409 0 1092500 -330.3741 -330.3741 0.33973979 -0.3145091 0.84215147 0.49157701 -330.3741 0 1092600 -330.3741 -330.3741 -0.0017938166 0.053654098 -0.0099893018 -0.049046246 -330.3741 0 1092700 -330.3741 -330.3741 0.0020236064 0.0016649672 0.0017017929 0.0027040592 -330.3741 0 1092800 -330.3741 -330.3741 2.3386445e-07 -6.5180599e-07 1.1365256e-06 2.1687374e-07 -330.3741 0 1092849 -330.3741 -330.3741 9.340011e-07 1.2641579e-06 1.4726713e-06 6.5174094e-08 -330.3741 0 Loop time of 0.456767 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371077999 -330.374097539 -330.374097539 Force two-norm initial, final = 0.870242 2.42168e-09 Force max component initial, final = 0.769199 1.82419e-09 Final line search alpha, max atom move = 1 1.82419e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37334 | 0.37334 | 0.37334 | 0.0 | 81.73 Neigh | 0.027263 | 0.027263 | 0.027263 | 0.0 | 5.97 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 3.10 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.12 Other | | 0.04134 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1092849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092849 -330.32305 -330.32305 231.27805 -162.69906 206.98276 649.55045 -330.32305 0 1092900 -330.32618 -330.32618 -1.496032 -10.494107 12.570857 -6.5648463 -330.32618 0 1093000 -330.32623 -330.32623 -2.6706841 -1.9900217 1.8590727 -7.8811032 -330.32623 0 1093100 -330.32623 -330.32623 0.67622587 -0.55081752 0.9444706 1.6350245 -330.32623 0 1093200 -330.32623 -330.32623 -0.37084027 -0.25015337 -0.65245306 -0.2099144 -330.32623 0 1093290 -330.32624 -330.32624 -0.0045311678 -0.0021432925 -0.020222058 0.0087718469 -330.32624 0 Loop time of 0.521803 on 1 procs for 441 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 = -330.323050309 -330.326235034 -330.326235034 Force two-norm initial, final = 0.900356 3.52971e-05 Force max component initial, final = 0.804718 2.50535e-05 Final line search alpha, max atom move = 1 2.50535e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44801 | 0.44801 | 0.44801 | 0.0 | 85.86 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 5.87 Comm | 0.011508 | 0.011508 | 0.011508 | 0.0 | 2.21 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.08 Other | | 0.0312 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 1093290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093290 -330.27413 -330.27413 219.10955 -146.32848 183.59338 620.06374 -330.27413 0 1093300 -330.2765 -330.2765 275.20994 28.500295 366.74951 430.38001 -330.2765 0 1093400 -330.27695 -330.27695 -1.1262111 -1.5202749 1.5728409 -3.4311991 -330.27695 0 1093500 -330.27695 -330.27695 -0.34047369 1.5901891 -0.27624479 -2.3353654 -330.27695 0 1093600 -330.27695 -330.27695 0.053900045 -0.058153147 0.11876163 0.10109165 -330.27695 0 1093700 -330.27695 -330.27695 3.0010968e-05 -0.00020982757 -0.00023650094 0.00053636141 -330.27695 0 1093800 -330.27695 -330.27695 1.4228992e-07 1.8007715e-07 1.2479189e-06 -1.0011264e-06 -330.27695 0 1093900 -330.27695 -330.27695 6.8275456e-08 1.0905519e-07 2.1817166e-07 -1.2240048e-07 -330.27695 0 1093978 -330.27695 -330.27695 -3.1402464e-09 -3.1354946e-09 -3.4427029e-09 -2.8425419e-09 -330.27695 0 Loop time of 0.739005 on 1 procs for 688 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 = -330.274125593 -330.276953831 -330.276953831 Force two-norm initial, final = 0.851967 8.2565e-12 Force max component initial, final = 0.768304 4.26599e-12 Final line search alpha, max atom move = 1 4.26599e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60844 | 0.60844 | 0.60844 | 0.0 | 82.33 Neigh | 0.044392 | 0.044392 | 0.044392 | 0.0 | 6.01 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.46 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06716 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 110 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 : 1093978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093978 -330.22871 -330.22871 199.18357 -108.11279 155.44738 550.21612 -330.22871 0 1094000 -330.23078 -330.23078 -17.257756 -44.002344 -41.774711 34.003786 -330.23078 0 1094100 -330.2309 -330.2309 16.157057 18.428183 10.271148 19.771839 -330.2309 0 1094200 -330.23091 -330.23091 -0.29449062 0.078369403 -0.28880345 -0.67303781 -330.23091 0 1094300 -330.23091 -330.23091 -0.54009295 -0.53553366 -0.87946755 -0.20527763 -330.23091 0 1094400 -330.23091 -330.23091 0.032800491 0.051110538 0.16692638 -0.11963544 -330.23091 0 1094500 -330.23091 -330.23091 0.0041630385 0.0092414623 -0.016215628 0.019463282 -330.23091 0 1094600 -330.23091 -330.23091 0.0001219092 -4.9633941e-05 0.00054812215 -0.00013276061 -330.23091 0 1094604 -330.23091 -330.23091 0.00019868875 0.00010344017 0.00020402572 0.00028860036 -330.23091 0 Loop time of 0.512352 on 1 procs for 626 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.228714768 -330.230908802 -330.230908802 Force two-norm initial, final = 0.748119 5.58925e-07 Force max component initial, final = 0.681858 3.57611e-07 Final line search alpha, max atom move = 1 3.57611e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42769 | 0.42769 | 0.42769 | 0.0 | 83.48 Neigh | 0.026641 | 0.026641 | 0.026641 | 0.0 | 5.20 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 2.88 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.0426 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1094604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094604 -330.19022 -330.19022 172.56917 -57.756821 123.70371 451.76063 -330.19022 0 1094700 -330.19169 -330.19169 -0.53867071 -1.0163972 -0.58967244 -0.0099425145 -330.19169 0 1094800 -330.1917 -330.1917 -0.39468601 -0.42078107 -0.22245629 -0.54082068 -330.1917 0 1094900 -330.1917 -330.1917 -0.12392808 -0.095634224 -0.17742939 -0.098720626 -330.1917 0 1095000 -330.1917 -330.1917 -0.0061388666 -0.00087038245 -0.0050258472 -0.01252037 -330.1917 0 1095100 -330.1917 -330.1917 -1.6037226e-05 1.061494e-06 5.3978326e-06 -5.4571005e-05 -330.1917 0 1095200 -330.1917 -330.1917 -3.7950791e-10 1.6546615e-09 2.9390431e-09 -5.7322283e-09 -330.1917 0 1095208 -330.1917 -330.1917 3.2440011e-09 1.8188436e-09 2.883866e-09 5.0292936e-09 -330.1917 0 Loop time of 0.578531 on 1 procs for 604 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 = -330.190221897 -330.191695229 -330.191695229 Force two-norm initial, final = 0.607279 1.17014e-11 Force max component initial, final = 0.559925 6.23303e-12 Final line search alpha, max atom move = 1 6.23303e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48864 | 0.48864 | 0.48864 | 0.0 | 84.46 Neigh | 0.02001 | 0.02001 | 0.02001 | 0.0 | 3.46 Comm | 0.013952 | 0.013952 | 0.013952 | 0.0 | 2.41 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.09 Other | | 0.05529 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1095208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095208 -330.16099 -330.16099 135.26925 -14.070739 87.942901 331.93558 -330.16099 0 1095300 -330.16179 -330.16179 -1.1644426 -2.3793404 0.030164222 -1.1441517 -330.16179 0 1095400 -330.1618 -330.1618 -0.070794351 -0.18850866 -0.17854977 0.15467538 -330.1618 0 1095500 -330.1618 -330.1618 -0.017416146 -0.25451917 -0.087749483 0.29002021 -330.1618 0 1095600 -330.1618 -330.1618 -0.052566418 -0.12324848 0.089872584 -0.12432336 -330.1618 0 1095700 -330.1618 -330.1618 -0.00075264915 -0.00094575756 -0.00028022251 -0.0010319674 -330.1618 0 1095800 -330.1618 -330.1618 -0.00011616397 -0.00021117179 -4.4340348e-05 -9.2979758e-05 -330.1618 0 1095891 -330.1618 -330.1618 -2.4266599e-08 -1.1396439e-06 -2.7751827e-07 1.3443624e-06 -330.1618 0 Loop time of 0.528801 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 = -330.160993918 -330.161797293 -330.161797293 Force two-norm initial, final = 0.442643 2.33897e-09 Force max component initial, final = 0.411463 1.6664e-09 Final line search alpha, max atom move = 1 1.6664e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44376 | 0.44376 | 0.44376 | 0.0 | 83.92 Neigh | 0.019416 | 0.019416 | 0.019416 | 0.0 | 3.67 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 3.05 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.13 Other | | 0.04872 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1095891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095891 -330.14242 -330.14242 85.034823 8.5720612 49.606822 196.92559 -330.14242 0 1095900 -330.14266 -330.14266 -48.365487 -149.38689 -17.896122 22.186556 -330.14266 0 1096000 -330.14271 -330.14271 1.1214099 -2.6884121 2.7963901 3.2562517 -330.14271 0 1096100 -330.14271 -330.14271 -0.029530789 0.23776403 0.010326492 -0.33668288 -330.14271 0 1096200 -330.14271 -330.14271 0.0051974197 0.10431541 0.067749266 -0.15647242 -330.14271 0 1096300 -330.14271 -330.14271 0.033332892 0.039287401 0.051448328 0.0092629447 -330.14271 0 1096394 -330.14271 -330.14271 0.0011565997 0.0014830763 0.00080186636 0.0011848564 -330.14271 0 Loop time of 0.397398 on 1 procs for 503 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 = -330.142417111 -330.142711163 -330.142711163 Force two-norm initial, final = 0.262167 3.53214e-06 Force max component initial, final = 0.244132 1.83872e-06 Final line search alpha, max atom move = 1 1.83872e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33512 | 0.33512 | 0.33512 | 0.0 | 84.33 Neigh | 0.01507 | 0.01507 | 0.01507 | 0.0 | 3.79 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 2.91 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.0351 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 1096394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096394 -330.13516 -330.13516 21.899335 2.7718638 10.704579 52.221564 -330.13516 0 1096400 -330.13518 -330.13518 -9.3248947 -5.3727951 -8.4663071 -14.135582 -330.13518 0 1096500 -330.13519 -330.13519 0.15934447 0.34061541 0.046010224 0.091407789 -330.13519 0 1096600 -330.13519 -330.13519 -0.050475456 0.030919454 -0.072313533 -0.11003229 -330.13519 0 1096700 -330.13519 -330.13519 0.023622993 0.027120189 0.029783357 0.013965433 -330.13519 0 1096800 -330.13519 -330.13519 -0.0085678847 0.014127576 -0.043137857 0.0033066271 -330.13519 0 1096900 -330.13519 -330.13519 -9.7929441e-06 0.00060726673 -0.00042760048 -0.00020904509 -330.13519 0 1096955 -330.13519 -330.13519 7.6869118e-05 -0.00014998847 0.00016294346 0.00021765236 -330.13519 0 Loop time of 0.712642 on 1 procs for 561 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 = -330.135157943 -330.135190383 -330.135190383 Force two-norm initial, final = 0.0704092 5.01274e-07 Force max component initial, final = 0.0647443 2.69844e-07 Final line search alpha, max atom move = 1 2.69844e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64188 | 0.64188 | 0.64188 | 0.0 | 90.07 Neigh | 0.0044391 | 0.0044391 | 0.0044391 | 0.0 | 0.62 Comm | 0.021208 | 0.021208 | 0.021208 | 0.0 | 2.98 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.08 Other | | 0.04444 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 14 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 : 1096955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096955 -330.13937 -330.13937 -45.752907 -16.020309 -27.658772 -93.579639 -330.13937 0 1097000 -330.13944 -330.13944 5.2837348 4.4602241 5.3037286 6.0872517 -330.13944 0 1097100 -330.13944 -330.13944 -0.77458063 -2.2408083 -0.23573269 0.15279915 -330.13944 0 1097200 -330.13945 -330.13945 -0.032386829 -0.064923232 -0.0079102237 -0.024327032 -330.13945 0 1097300 -330.13945 -330.13945 -0.0025620343 0.020172341 0.011325279 -0.039183723 -330.13945 0 1097400 -330.13945 -330.13945 0.00041773978 0.0015472933 -0.00047862015 0.00018454614 -330.13945 0 1097415 -330.13945 -330.13945 -0.019731067 -0.017705275 -0.010472457 -0.031015469 -330.13945 0 Loop time of 0.435045 on 1 procs for 460 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 = -330.139368937 -330.139445041 -330.139445041 Force two-norm initial, final = 0.127821 4.64299e-05 Force max component initial, final = 0.116022 3.84535e-05 Final line search alpha, max atom move = 1 3.84535e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.348 | 0.348 | 0.348 | 0.0 | 79.99 Neigh | 0.0074248 | 0.0074248 | 0.0074248 | 0.0 | 1.71 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 2.67 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.12 Other | | 0.06739 | | | 15.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097415 -330.15484 -330.15484 -103.63111 -16.27417 -64.559578 -230.05959 -330.15484 0 1097500 -330.15525 -330.15525 2.0925339 1.0153215 1.6487139 3.6135661 -330.15525 0 1097600 -330.15525 -330.15525 -0.074977031 -0.099494365 -0.5319064 0.40646968 -330.15525 0 1097700 -330.15525 -330.15525 -0.073394777 0.073933835 -0.06329569 -0.23082248 -330.15525 0 1097800 -330.15525 -330.15525 -0.013605489 -0.0094820927 -0.0052876626 -0.026046712 -330.15525 0 1097900 -330.15525 -330.15525 -6.5153769e-05 -0.0012435555 0.00036657712 0.00068151706 -330.15525 0 1097948 -330.15525 -330.15525 -7.1678844e-05 -0.0016960111 0.00039030275 0.0010906718 -330.15525 0 Loop time of 0.439242 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 = -330.154842138 -330.155251777 -330.155251777 Force two-norm initial, final = 0.30832 2.55816e-06 Force max component initial, final = 0.285222 2.10248e-06 Final line search alpha, max atom move = 1 2.10248e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37089 | 0.37089 | 0.37089 | 0.0 | 84.44 Neigh | 0.012043 | 0.012043 | 0.012043 | 0.0 | 2.74 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 3.04 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.13 Other | | 0.04231 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1097948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097948 -330.1809 -330.1809 -147.75075 9.0366111 -99.145906 -353.14295 -330.1809 0 1098000 -330.18184 -330.18184 5.3935671 -18.415109 31.23307 3.3627401 -330.18184 0 1098100 -330.18187 -330.18187 0.4952605 -0.73375923 1.2963588 0.92318192 -330.18187 0 1098200 -330.18187 -330.18187 -0.54385225 -0.42965248 -0.54144127 -0.66046299 -330.18187 0 1098300 -330.18187 -330.18187 -0.11577121 0.0079298719 0.095294034 -0.45053755 -330.18187 0 1098400 -330.18187 -330.18187 0.034066633 -0.16872538 0.17294543 0.097979846 -330.18187 0 1098500 -330.18187 -330.18187 -0.0027509864 0.002068213 -0.013107577 0.002786405 -330.18187 0 1098600 -330.18187 -330.18187 -0.024176764 -0.018110755 -0.066323153 0.011903616 -330.18187 0 1098671 -330.18187 -330.18187 -0.0020691069 -0.0023693609 -0.0012468655 -0.0025910944 -330.18187 0 Loop time of 0.621297 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.180903176 -330.18186787 -330.18186787 Force two-norm initial, final = 0.471954 5.78982e-06 Force max component initial, final = 0.43778 3.2122e-06 Final line search alpha, max atom move = 1 3.2122e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5154 | 0.5154 | 0.5154 | 0.0 | 82.96 Neigh | 0.02659 | 0.02659 | 0.02659 | 0.0 | 4.28 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 3.08 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.12 Other | | 0.05928 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1098671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098671 -330.21621 -330.21621 -180.24153 50.400583 -129.88909 -461.23609 -330.21621 0 1098700 -330.21776 -330.21776 -4.8774773 -9.5357615 6.4395459 -11.536216 -330.21776 0 1098800 -330.21787 -330.21787 0.31188529 0.09646306 -0.24897851 1.0881713 -330.21787 0 1098900 -330.21788 -330.21788 0.042764307 0.051335262 0.030331445 0.046626216 -330.21788 0 1099000 -330.21788 -330.21788 0.032703308 0.098537943 -0.060934722 0.060506702 -330.21788 0 1099100 -330.21788 -330.21788 -0.003423208 -0.0039053758 -0.0035773477 -0.0027869005 -330.21788 0 1099200 -330.21788 -330.21788 0.0003743919 0.00022466948 0.0003422096 0.00055629661 -330.21788 0 1099254 -330.21788 -330.21788 1.9007629e-05 0.00010653585 -4.7216315e-05 -2.296646e-06 -330.21788 0 Loop time of 0.585131 on 1 procs for 583 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 = -330.216214979 -330.217876757 -330.217876757 Force two-norm initial, final = 0.618999 1.44839e-07 Force max component initial, final = 0.571709 1.32019e-07 Final line search alpha, max atom move = 1 1.32019e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46731 | 0.46731 | 0.46731 | 0.0 | 79.86 Neigh | 0.058545 | 0.058545 | 0.058545 | 0.0 | 10.01 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 2.96 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.04132 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1099254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099254 -330.25857 -330.25857 -204.46507 93.458351 -156.54622 -550.30735 -330.25857 0 1099300 -330.2609 -330.2609 58.943368 72.807273 49.853932 54.168899 -330.2609 0 1099400 -330.26096 -330.26096 -0.87380961 -0.30551105 1.681156 -3.9970737 -330.26096 0 1099500 -330.26097 -330.26097 -1.5175885 -2.1372904 -1.2740756 -1.1413994 -330.26097 0 1099600 -330.26097 -330.26097 -1.0930462 -0.42893923 -1.410445 -1.4397544 -330.26097 0 1099700 -330.26097 -330.26097 -0.022834477 -0.017323513 -0.029711666 -0.021468252 -330.26097 0 1099800 -330.26097 -330.26097 -0.00029362264 0.0010633428 -0.0030542078 0.0011099971 -330.26097 0 1099900 -330.26097 -330.26097 0.0016644203 0.0016505071 0.0017557653 0.0015869884 -330.26097 0 1100000 -330.26097 -330.26097 1.3604532e-05 1.3040904e-05 1.2949199e-05 1.4823492e-05 -330.26097 0 1100100 -330.26097 -330.26097 -9.3867696e-09 -7.1703889e-09 -8.8683545e-09 -1.2121565e-08 -330.26097 0 1100123 -330.26097 -330.26097 -1.8767945e-09 1.8658089e-08 -1.5219728e-08 -9.0687446e-09 -330.26097 0 Loop time of 0.68877 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.258567947 -330.260968788 -330.260968788 Force two-norm initial, final = 0.743693 3.2124e-11 Force max component initial, final = 0.682013 2.31156e-11 Final line search alpha, max atom move = 1 2.31156e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57604 | 0.57604 | 0.57604 | 0.0 | 83.63 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 3.84 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 3.07 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.06419 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1100123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100123 -330.30479 -330.30479 -222.20442 123.93895 -180.18449 -610.36773 -330.30479 0 1100200 -330.30775 -330.30775 8.9776559 6.360769 8.5586607 12.013538 -330.30775 0 1100300 -330.30781 -330.30781 -0.57466126 0.56512905 -1.2868584 -1.0022544 -330.30781 0 1100400 -330.30781 -330.30781 -0.49264583 -1.4670913 -0.13390009 0.12305393 -330.30781 0 1100500 -330.30781 -330.30781 1.5024543 1.8383529 1.0043749 1.664635 -330.30781 0 1100600 -330.30781 -330.30781 -0.02891943 -0.072523146 -0.093681729 0.079446585 -330.30781 0 1100700 -330.30781 -330.30781 -0.0051201959 0.0078677503 0.0052415364 -0.028469874 -330.30781 0 1100800 -330.30781 -330.30781 -0.031134029 -0.015348135 -0.02392434 -0.054129611 -330.30781 0 1100900 -330.30781 -330.30781 -0.011609017 -0.0075080141 -0.015619597 -0.01169944 -330.30781 0 1101000 -330.30781 -330.30781 -0.00013821899 -0.00012335523 -5.4924063e-05 -0.00023637769 -330.30781 0 1101037 -330.30781 -330.30781 3.0034426e-05 6.4263519e-05 -1.6013187e-05 4.1852945e-05 -330.30781 0 Loop time of 0.705025 on 1 procs for 914 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 = -330.30478816 -330.307813284 -330.307813284 Force two-norm initial, final = 0.830783 1.34081e-07 Force max component initial, final = 0.756322 7.95965e-08 Final line search alpha, max atom move = 1 7.95965e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59042 | 0.59042 | 0.59042 | 0.0 | 83.74 Neigh | 0.024294 | 0.024294 | 0.024294 | 0.0 | 3.45 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 3.02 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.12 Other | | 0.06803 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1101037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101037 -330.35056 -330.35056 -227.72805 138.87594 -199.50034 -622.55974 -330.35056 0 1101100 -330.35374 -330.35374 10.319076 21.612792 37.255645 -27.911208 -330.35374 0 1101200 -330.35383 -330.35383 -9.0365773 -5.6385121 -10.767016 -10.704203 -330.35383 0 1101300 -330.35384 -330.35384 0.022199915 0.049455315 -0.011771886 0.028916317 -330.35384 0 1101400 -330.35384 -330.35384 0.00028674752 -0.0086273999 0.0013894185 0.008098224 -330.35384 0 1101500 -330.35384 -330.35384 1.1482024e-07 1.5175891e-07 2.846817e-08 1.6423364e-07 -330.35384 0 1101600 -330.35384 -330.35384 -1.4332005e-09 6.2839152e-09 -3.9586503e-09 -6.6248664e-09 -330.35384 0 1101651 -330.35384 -330.35384 -3.6266051e-09 -1.952985e-09 4.6396509e-09 -1.3566481e-08 -330.35384 0 Loop time of 0.544893 on 1 procs for 614 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 = -330.350557486 -330.353838313 -330.353838313 Force two-norm initial, final = 0.855796 1.83884e-11 Force max component initial, final = 0.771289 1.68106e-11 Final line search alpha, max atom move = 1 1.68106e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43798 | 0.43798 | 0.43798 | 0.0 | 80.38 Neigh | 0.032916 | 0.032916 | 0.032916 | 0.0 | 6.04 Comm | 0.031117 | 0.031117 | 0.031117 | 0.0 | 5.71 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.10 Other | | 0.04226 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101651 -330.38993 -330.38993 -210.20529 143.07852 -209.80096 -563.89343 -330.38993 0 1101700 -330.39273 -330.39273 -11.887741 -8.2943099 -18.451501 -8.9174118 -330.39273 0 1101800 -330.39282 -330.39282 -0.22520871 -2.3325613 -1.2136027 2.8705378 -330.39282 0 1101900 -330.39282 -330.39282 0.47162935 1.4851387 1.233685 -1.3039356 -330.39282 0 1102000 -330.39282 -330.39282 0.35427059 0.60032092 0.32023426 0.14225659 -330.39282 0 1102100 -330.39282 -330.39282 0.2573899 0.17357847 0.27548831 0.32310293 -330.39282 0 1102200 -330.39282 -330.39282 0.034664247 0.033954721 0.052458209 0.017579812 -330.39282 0 1102300 -330.39282 -330.39282 0.014316638 -0.0093838193 0.018858299 0.033475435 -330.39282 0 1102336 -330.39282 -330.39282 0.011044043 0.0052682587 0.011465022 0.016398848 -330.39282 0 Loop time of 0.523006 on 1 procs for 685 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38993205 -330.392821607 -330.392821607 Force two-norm initial, final = 0.791473 2.84034e-05 Force max component initial, final = 0.698477 2.03163e-05 Final line search alpha, max atom move = 1 2.03163e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43235 | 0.43235 | 0.43235 | 0.0 | 82.67 Neigh | 0.026335 | 0.026335 | 0.026335 | 0.0 | 5.04 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 3.09 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.04744 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1102336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102336 -330.41528 -330.41528 -157.0862 141.58013 -203.63215 -409.20659 -330.41528 0 1102400 -330.41694 -330.41694 -20.934788 -23.679764 -48.017166 8.8925658 -330.41694 0 1102500 -330.41702 -330.41702 -3.1700536 -4.4588763 -1.3967313 -3.6545533 -330.41702 0 1102600 -330.41702 -330.41702 1.6211625 2.3830811 2.0291958 0.4512106 -330.41702 0 1102700 -330.41702 -330.41702 -0.13431325 -0.04967073 -0.076220467 -0.27704855 -330.41702 0 1102800 -330.41702 -330.41702 -0.0097742142 -0.012301851 -0.0061177559 -0.010903036 -330.41702 0 1102880 -330.41702 -330.41702 -0.0064276983 -0.0076158062 -0.0048014977 -0.0068657912 -330.41702 0 Loop time of 0.422262 on 1 procs for 544 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415275266 -330.417021695 -330.417021695 Force two-norm initial, final = 0.611283 1.41672e-05 Force max component initial, final = 0.506782 9.42747e-06 Final line search alpha, max atom move = 1 9.42747e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33542 | 0.33542 | 0.33542 | 0.0 | 79.43 Neigh | 0.035948 | 0.035948 | 0.035948 | 0.0 | 8.51 Comm | 0.013732 | 0.013732 | 0.013732 | 0.0 | 3.25 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.11 Other | | 0.03662 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 99 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 : 1102880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102880 -330.41864 -330.41864 -52.22258 143.2161 -171.73148 -128.15236 -330.41864 0 1102900 -330.41896 -330.41896 59.936279 80.671401 64.189741 34.947695 -330.41896 0 1103000 -330.419 -330.419 -1.7325945 -2.7464155 -1.0393586 -1.4120093 -330.419 0 1103100 -330.419 -330.419 2.9633159 0.55574095 3.5531106 4.7810962 -330.419 0 1103200 -330.41901 -330.41901 0.059015697 -0.24908417 -0.28140327 0.70753453 -330.41901 0 1103300 -330.41901 -330.41901 -0.0029257311 -0.0079043679 -0.0098047355 0.0089319101 -330.41901 0 1103400 -330.41901 -330.41901 0.00097533894 0.0010921864 0.0013135181 0.00052031233 -330.41901 0 1103500 -330.41901 -330.41901 -1.3435069e-05 -3.8134377e-06 -5.527627e-06 -3.0964142e-05 -330.41901 0 1103600 -330.41901 -330.41901 7.3808037e-07 -4.3819321e-07 1.8492567e-06 8.0317759e-07 -330.41901 0 1103672 -330.41901 -330.41901 -1.0561188e-08 -1.5539613e-08 -1.2804195e-08 -3.3397547e-09 -330.41901 0 Loop time of 0.732295 on 1 procs for 792 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418641615 -330.419005502 -330.419005502 Force two-norm initial, final = 0.325388 3.75694e-11 Force max component initial, final = 0.212652 1.92366e-11 Final line search alpha, max atom move = 1 1.92366e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6235 | 0.6235 | 0.6235 | 0.0 | 85.14 Neigh | 0.022402 | 0.022402 | 0.022402 | 0.0 | 3.06 Comm | 0.032836 | 0.032836 | 0.032836 | 0.0 | 4.48 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.05273 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1103672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103672 -330.3935 -330.3935 157.22255 199.0712 -115.97368 388.57013 -330.3935 0 1103700 -330.39488 -330.39488 6.6879088 8.0524336 3.0116185 8.9996742 -330.39488 0 1103800 -330.39496 -330.39496 -2.5560255 -3.8138498 -1.9649767 -1.88925 -330.39496 0 1103900 -330.39496 -330.39496 -1.2549222 -1.9492201 -1.0166277 -0.79891885 -330.39496 0 1104000 -330.39496 -330.39496 -0.76232211 -0.99351183 -0.42581734 -0.86763714 -330.39496 0 1104100 -330.39496 -330.39496 0.57175668 0.63611225 0.53138068 0.5477771 -330.39496 0 1104200 -330.39496 -330.39496 0.12052865 0.077887129 -0.082929717 0.36662854 -330.39496 0 1104300 -330.39496 -330.39496 0.19823532 0.44012007 0.24686291 -0.092277024 -330.39496 0 1104400 -330.39496 -330.39496 -0.1867384 -0.078003746 -0.4336189 -0.048592553 -330.39496 0 1104476 -330.39496 -330.39496 0.0036870621 0.0097533766 -0.014431351 0.015739161 -330.39496 0 Loop time of 0.632165 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.393497573 -330.39496495 -330.39496495 Force two-norm initial, final = 0.578246 2.99372e-05 Force max component initial, final = 0.481134 1.94865e-05 Final line search alpha, max atom move = 1 1.94865e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53134 | 0.53134 | 0.53134 | 0.0 | 84.05 Neigh | 0.020808 | 0.020808 | 0.020808 | 0.0 | 3.29 Comm | 0.01915 | 0.01915 | 0.01915 | 0.0 | 3.03 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.13 Other | | 0.05992 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1104476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104476 -330.33913 -330.33913 358.80304 235.58001 -62.243271 903.07239 -330.33913 0 1104500 -330.34477 -330.34477 34.257681 44.047472 10.978448 47.747123 -330.34477 0 1104600 -330.34511 -330.34511 -1.5779879 -0.024362129 -2.2348599 -2.4747417 -330.34511 0 1104700 -330.34512 -330.34512 1.2353993 1.376966 1.3494539 0.97977795 -330.34512 0 1104800 -330.34512 -330.34512 0.20935537 0.33388589 0.056242305 0.23793793 -330.34512 0 1104900 -330.34512 -330.34512 -0.00097656869 -0.024404524 0.0033141182 0.0181607 -330.34512 0 1105000 -330.34512 -330.34512 -0.00029967057 0.00032297863 0.00089400974 -0.0021160001 -330.34512 0 1105055 -330.34512 -330.34512 1.0946994e-05 -0.00055725919 0.00021083805 0.00037926212 -330.34512 0 Loop time of 0.641086 on 1 procs for 579 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 = -330.339134897 -330.345122747 -330.345122747 Force two-norm initial, final = 1.2012 1.01563e-06 Force max component initial, final = 1.11834 6.90292e-07 Final line search alpha, max atom move = 1 6.90292e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48269 | 0.48269 | 0.48269 | 0.0 | 75.29 Neigh | 0.033761 | 0.033761 | 0.033761 | 0.0 | 5.27 Comm | 0.01539 | 0.01539 | 0.01539 | 0.0 | 2.40 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.1086 | | | 16.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1105055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105055 -330.26563 -330.26563 449.60632 190.41194 -15.974745 1174.3818 -330.26563 0 1105100 -330.27481 -330.27481 8.8836459 80.834924 -20.237367 -33.946619 -330.27481 0 1105200 -330.27509 -330.27509 -0.39347378 0.01278896 -0.40107856 -0.79213174 -330.27509 0 1105300 -330.27509 -330.27509 1.6492213 0.98368404 2.636005 1.3279749 -330.27509 0 1105400 -330.27509 -330.27509 0.33406252 0.4186987 0.29260525 0.29088361 -330.27509 0 1105500 -330.27509 -330.27509 0.73566423 0.4457696 0.79942236 0.96180073 -330.27509 0 1105600 -330.27509 -330.27509 -0.013505351 -0.011649752 -0.021063449 -0.0078028505 -330.27509 0 1105700 -330.27509 -330.27509 -0.0048796024 -0.0089738692 -0.0048088602 -0.00085607781 -330.27509 0 1105800 -330.27509 -330.27509 -0.00057597915 -0.00046230822 -0.00021327714 -0.0010523521 -330.27509 0 1105851 -330.27509 -330.27509 1.4669087e-07 3.2024858e-08 1.8922647e-07 2.1882127e-07 -330.27509 0 Loop time of 0.639954 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.265626709 -330.275090308 -330.275090308 Force two-norm initial, final = 1.53059 9.53947e-10 Force max component initial, final = 1.4547 2.70986e-10 Final line search alpha, max atom move = 1 2.70986e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52624 | 0.52624 | 0.52624 | 0.0 | 82.23 Neigh | 0.033262 | 0.033262 | 0.033262 | 0.0 | 5.20 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 3.12 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.12 Other | | 0.05955 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1105851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105851 -330.18174 -330.18174 477.93899 118.47659 16.839313 1298.5011 -330.18174 0 1105900 -330.19254 -330.19254 -3.5264022 -30.961191 35.347133 -14.965149 -330.19254 0 1106000 -330.19285 -330.19285 -2.7400148 -2.5950834 -1.4195289 -4.2054319 -330.19285 0 1106100 -330.19285 -330.19285 3.1807669 1.7449346 3.0104805 4.7868855 -330.19285 0 1106200 -330.19286 -330.19286 -1.0832523 -1.5806337 -1.4763289 -0.19279428 -330.19286 0 1106300 -330.19286 -330.19286 0.13923393 0.32298323 -0.077026823 0.17174539 -330.19286 0 1106400 -330.19286 -330.19286 0.22956104 0.35407912 0.030874585 0.30372941 -330.19286 0 1106500 -330.19286 -330.19286 0.071146379 0.21892408 0.0058996099 -0.01138455 -330.19286 0 1106600 -330.19286 -330.19286 -0.0018664385 -0.0038164913 -0.0015861762 -0.00019664812 -330.19286 0 1106700 -330.19286 -330.19286 1.7394541e-06 1.925495e-05 2.9205272e-05 -4.324186e-05 -330.19286 0 1106739 -330.19286 -330.19286 -4.4273432e-06 -7.7697194e-06 6.4357556e-08 -5.5766676e-06 -330.19286 0 Loop time of 1.0043 on 1 procs for 888 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 = -330.181737874 -330.192856308 -330.192856308 Force two-norm initial, final = 1.67849 2.06949e-08 Force max component initial, final = 1.60895 9.63261e-09 Final line search alpha, max atom move = 1 9.63261e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81113 | 0.81113 | 0.81113 | 0.0 | 80.77 Neigh | 0.052478 | 0.052478 | 0.052478 | 0.0 | 5.23 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 2.51 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.09 Other | | 0.1144 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 124 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 : 1106739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106739 -330.0943 -330.0943 471.65179 47.981711 35.326055 1331.6476 -330.0943 0 1106800 -330.10547 -330.10547 -7.6394464 34.578978 -2.4662594 -55.031057 -330.10547 0 1106900 -330.10561 -330.10561 1.100075 0.11658884 -0.55525689 3.7388929 -330.10561 0 1107000 -330.10561 -330.10561 2.0357652 1.7780138 0.99644618 3.3328357 -330.10561 0 1107100 -330.10561 -330.10561 1.1467249 1.2436794 1.0884383 1.1080569 -330.10561 0 1107200 -330.10562 -330.10562 0.29355763 0.39914246 0.20872795 0.27280249 -330.10562 0 1107300 -330.10562 -330.10562 0.0023651896 0.0053398293 0.0030245083 -0.0012687687 -330.10562 0 1107400 -330.10562 -330.10562 -0.0003223227 0.00057744563 -1.7770216e-05 -0.0015266435 -330.10562 0 1107492 -330.10562 -330.10562 6.5119129e-07 8.2759448e-08 -2.2366597e-07 2.0944804e-06 -330.10562 0 Loop time of 0.830108 on 1 procs for 753 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 = -330.094303654 -330.105615422 -330.105615422 Force two-norm initial, final = 1.71541 2.61628e-08 Force max component initial, final = 1.65057 5.23919e-09 Final line search alpha, max atom move = 1 5.23919e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59414 | 0.59414 | 0.59414 | 0.0 | 71.57 Neigh | 0.11411 | 0.11411 | 0.11411 | 0.0 | 13.75 Comm | 0.035545 | 0.035545 | 0.035545 | 0.0 | 4.28 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.08546 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 1107492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107492 -330.00864 -330.00864 450.12077 -1.002588 46.252854 1305.112 -330.00864 0 1107500 -330.01641 -330.01641 434.11899 169.35198 803.40091 329.60408 -330.01641 0 1107600 -330.01914 -330.01914 -6.2237547 13.961646 -15.122652 -17.510258 -330.01914 0 1107700 -330.01918 -330.01918 -0.20755392 -0.45467302 0.21024204 -0.37823079 -330.01918 0 1107800 -330.01918 -330.01918 0.16004728 -0.27140487 0.28689544 0.46465125 -330.01918 0 1107900 -330.01918 -330.01918 0.38904841 0.653921 0.31684072 0.1963835 -330.01918 0 1108000 -330.01918 -330.01918 -0.032927278 -0.009327153 -0.0052484104 -0.084206272 -330.01918 0 1108100 -330.01918 -330.01918 0.071223126 0.062286645 0.073456878 0.077925855 -330.01918 0 1108200 -330.01918 -330.01918 -0.018441488 -0.011151478 -0.024163161 -0.020009823 -330.01918 0 1108300 -330.01918 -330.01918 0.0021436262 0.0014115748 0.0028425974 0.0021767064 -330.01918 0 1108387 -330.01918 -330.01918 -6.1390966e-05 -6.4084248e-05 -5.1048794e-05 -6.9039855e-05 -330.01918 0 Loop time of 0.735784 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.008641491 -330.019176839 -330.019176839 Force two-norm initial, final = 1.67935 1.32984e-07 Force max component initial, final = 1.61824 8.55861e-08 Final line search alpha, max atom move = 1 8.55861e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60995 | 0.60995 | 0.60995 | 0.0 | 82.90 Neigh | 0.032135 | 0.032135 | 0.032135 | 0.0 | 4.37 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 3.07 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.12 Other | | 0.07009 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1108387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108387 -329.92896 -329.92896 421.16256 -23.112111 53.128974 1233.4708 -329.92896 0 1108400 -329.93705 -329.93705 5.777207 11.847725 -20.289906 25.773802 -329.93705 0 1108500 -329.93809 -329.93809 7.2298929 20.22117 7.2392496 -5.7707414 -329.93809 0 1108600 -329.93811 -329.93811 0.29688933 0.94774962 0.36765418 -0.42473582 -329.93811 0 1108700 -329.93811 -329.93811 -0.61808982 -0.87796719 -0.36405256 -0.6122497 -329.93811 0 1108800 -329.93811 -329.93811 0.069098468 0.078013743 0.053393766 0.075887894 -329.93811 0 1108900 -329.93811 -329.93811 0.0012075096 0.00054719328 -0.0035551781 0.0066305136 -329.93811 0 1108937 -329.93811 -329.93811 -0.00054971281 -0.00091856022 -0.0006092768 -0.00012130141 -329.93811 0 Loop time of 0.487161 on 1 procs for 550 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 = -329.928960147 -329.938113864 -329.938113864 Force two-norm initial, final = 1.58654 5.71608e-06 Force max component initial, final = 1.52993 1.23397e-06 Final line search alpha, max atom move = 1 1.23397e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37128 | 0.37128 | 0.37128 | 0.0 | 76.21 Neigh | 0.055921 | 0.055921 | 0.055921 | 0.0 | 11.48 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.42 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.12 Other | | 0.0426 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 134 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 : 1108937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108937 -329.96298 -329.96298 -119.83206 -41.823488 35.263944 -352.93664 -329.96298 0 1109000 -329.96377 -329.96377 10.828814 3.3289537 22.382746 6.7747435 -329.96377 0 1109100 -329.96379 -329.96379 0.19595222 -0.050033003 0.62902149 0.008868162 -329.96379 0 1109200 -329.96379 -329.96379 0.14458872 0.17430038 0.069448088 0.19001771 -329.96379 0 1109300 -329.96379 -329.96379 -0.016459121 -0.035349315 -0.014010876 -1.7173654e-05 -329.96379 0 1109400 -329.96379 -329.96379 -0.064476063 -0.072067233 -0.065233326 -0.05612763 -329.96379 0 1109421 -329.96379 -329.96379 -0.001358526 -0.0040707384 -0.010180598 0.010175759 -329.96379 0 Loop time of 0.403546 on 1 procs for 484 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 = -329.962982957 -329.963787891 -329.963787891 Force two-norm initial, final = 0.457408 3.5638e-05 Force max component initial, final = 0.437912 1.26296e-05 Final line search alpha, max atom move = 1 1.26296e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33653 | 0.33653 | 0.33653 | 0.0 | 83.39 Neigh | 0.015763 | 0.015763 | 0.015763 | 0.0 | 3.91 Comm | 0.012365 | 0.012365 | 0.012365 | 0.0 | 3.06 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.12 Other | | 0.03828 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1109421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109421 -329.88455 -329.88455 370.50226 -42.440456 52.916344 1101.0309 -329.88455 0 1109500 -329.89169 -329.89169 -34.708401 -17.656503 -44.403752 -42.064947 -329.89169 0 1109600 -329.89176 -329.89176 -0.196168 0.070634793 -0.49656228 -0.16257651 -329.89176 0 1109700 -329.89176 -329.89176 -0.4885107 -0.43469481 -0.69071365 -0.34012365 -329.89176 0 1109800 -329.89176 -329.89176 0.41434644 0.47619897 0.3981774 0.36866294 -329.89176 0 1109900 -329.89176 -329.89176 -0.00042399275 0.0010769564 0.011643736 -0.01399267 -329.89176 0 1109996 -329.89176 -329.89176 -0.0028301881 -0.0028419153 -0.0031061015 -0.0025425476 -329.89176 0 Loop time of 0.491299 on 1 procs for 575 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 = -329.884551318 -329.891757599 -329.891757599 Force two-norm initial, final = 1.41655 6.53947e-06 Force max component initial, final = 1.36598 3.85459e-06 Final line search alpha, max atom move = 1 3.85459e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40143 | 0.40143 | 0.40143 | 0.0 | 81.71 Neigh | 0.027272 | 0.027272 | 0.027272 | 0.0 | 5.55 Comm | 0.01548 | 0.01548 | 0.01548 | 0.0 | 3.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.04643 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1109996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109996 -329.82395 -329.82395 320.3341 -50.080621 44.947366 966.13557 -329.82395 0 1110000 -329.82534 -329.82534 -283.49503 -565.22156 -727.29297 442.02943 -329.82534 0 1110100 -329.82938 -329.82938 -2.4703464 0.22034308 -5.2037598 -2.4276226 -329.82938 0 1110200 -329.82939 -329.82939 0.55692597 0.62417146 0.55953474 0.48707172 -329.82939 0 1110300 -329.82939 -329.82939 0.18708532 -0.2479896 0.24603874 0.56320683 -329.82939 0 1110400 -329.82939 -329.82939 0.0038873748 0.013703576 0.032884766 -0.034926218 -329.82939 0 1110500 -329.82939 -329.82939 -0.043435992 -0.054008841 -0.044427284 -0.031871851 -329.82939 0 1110600 -329.82939 -329.82939 -0.0022019411 -0.0051157926 -0.022618854 0.021128823 -329.82939 0 1110700 -329.82939 -329.82939 -0.0029366483 -0.0058285346 -0.038408265 0.035426855 -329.82939 0 1110800 -329.82939 -329.82939 -0.00029827234 -0.0004674429 -0.00048631596 5.894183e-05 -329.82939 0 1110900 -329.82939 -329.82939 -3.7203907e-07 -2.3525552e-07 -6.356415e-07 -2.452202e-07 -329.82939 0 1111000 -329.82939 -329.82939 -1.5554539e-08 -3.4069109e-08 -1.1301131e-08 -1.2933771e-09 -329.82939 0 1111010 -329.82939 -329.82939 2.5627619e-08 4.8381977e-09 2.6596577e-08 4.5448084e-08 -329.82939 0 Loop time of 0.845821 on 1 procs for 1014 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 = -329.823949079 -329.829394531 -329.829394531 Force two-norm initial, final = 1.24283 6.59213e-11 Force max component initial, final = 1.19899 5.63947e-11 Final line search alpha, max atom move = 1 5.63947e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71193 | 0.71193 | 0.71193 | 0.0 | 84.17 Neigh | 0.025025 | 0.025025 | 0.025025 | 0.0 | 2.96 Comm | 0.025622 | 0.025622 | 0.025622 | 0.0 | 3.03 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.13 Other | | 0.08196 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1111010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111010 -329.77341 -329.77341 260.11742 -60.618554 32.63768 808.33315 -329.77341 0 1111100 -329.77715 -329.77715 8.6871641 13.110004 0.82913687 12.122351 -329.77715 0 1111200 -329.77718 -329.77718 -0.67038208 -0.065758445 -1.1243803 -0.82100751 -329.77718 0 1111300 -329.77718 -329.77718 -0.50941971 -0.62255816 -0.38607025 -0.51963071 -329.77718 0 1111400 -329.77718 -329.77718 -0.045296912 0.017013253 -0.033445801 -0.11945819 -329.77718 0 1111500 -329.77718 -329.77718 -0.30745969 -0.36459219 -0.28911349 -0.26867339 -329.77718 0 1111600 -329.77718 -329.77718 -0.11189467 -0.14765752 -0.11957265 -0.068453855 -329.77718 0 1111700 -329.77718 -329.77718 -0.068139582 -0.090903234 -0.22905531 0.1155398 -329.77718 0 1111800 -329.77718 -329.77718 0.011537418 0.012344539 0.0084595321 0.013808182 -329.77718 0 1111900 -329.77718 -329.77718 1.2014307e-05 8.3747709e-06 3.4715787e-05 -7.0476359e-06 -329.77718 0 1112000 -329.77718 -329.77718 6.2847837e-07 4.1155214e-06 9.0324666e-06 -1.1262553e-05 -329.77718 0 1112100 -329.77718 -329.77718 -1.2336954e-07 6.6393216e-08 -7.2986526e-08 -3.6351531e-07 -329.77718 0 1112157 -329.77718 -329.77718 1.0985066e-08 1.5489596e-08 1.2318986e-08 5.1466156e-09 -329.77718 0 Loop time of 0.966075 on 1 procs for 1147 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773413889 -329.777179242 -329.777179242 Force two-norm initial, final = 1.04056 3.45893e-11 Force max component initial, final = 1.00342 1.92346e-11 Final line search alpha, max atom move = 1 1.92346e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80376 | 0.80376 | 0.80376 | 0.0 | 83.20 Neigh | 0.037739 | 0.037739 | 0.037739 | 0.0 | 3.91 Comm | 0.029627 | 0.029627 | 0.029627 | 0.0 | 3.07 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.12 Other | | 0.09359 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112157 -329.73264 -329.73264 201.9742 -58.374812 21.773019 642.52441 -329.73264 0 1112200 -329.73491 -329.73491 0.79341775 -4.5179804 6.0128423 0.88539136 -329.73491 0 1112300 -329.735 -329.735 0.60837896 0.59741059 0.60921209 0.6185142 -329.735 0 1112400 -329.73501 -329.73501 -0.03657834 -0.058158707 -0.021163461 -0.030412852 -329.73501 0 1112500 -329.73501 -329.73501 -0.037422419 -0.10792038 0.035201397 -0.039548272 -329.73501 0 1112600 -329.73501 -329.73501 0.0045787334 0.019983199 0.013222255 -0.019469255 -329.73501 0 1112700 -329.73501 -329.73501 1.3792138e-06 -4.6487748e-06 1.2001862e-05 -3.2154456e-06 -329.73501 0 1112800 -329.73501 -329.73501 4.3484047e-06 -1.1321464e-06 1.0547314e-05 3.6300465e-06 -329.73501 0 1112847 -329.73501 -329.73501 -3.645551e-07 -2.3878464e-07 -4.6782364e-07 -3.8705704e-07 -329.73501 0 Loop time of 0.60701 on 1 procs for 690 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.73263699 -329.735005721 -329.735005721 Force two-norm initial, final = 0.827787 8.56025e-10 Force max component initial, final = 0.797771 5.80954e-10 Final line search alpha, max atom move = 1 5.80954e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50187 | 0.50187 | 0.50187 | 0.0 | 82.68 Neigh | 0.027086 | 0.027086 | 0.027086 | 0.0 | 4.46 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 3.10 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.12 Other | | 0.05836 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1112847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112847 -329.70164 -329.70164 152.3871 -34.614082 14.139357 477.63602 -329.70164 0 1112900 -329.70292 -329.70292 -1.9040192 -5.5301624 1.4393642 -1.6212595 -329.70292 0 1113000 -329.70295 -329.70295 1.7590407 1.4316795 3.6317343 0.21370828 -329.70295 0 1113100 -329.70295 -329.70295 1.2490533 -0.33091935 3.1905534 0.88752592 -329.70295 0 1113200 -329.70295 -329.70295 0.60687445 1.7999641 0.53764012 -0.51698091 -329.70295 0 1113300 -329.70295 -329.70295 0.0089483363 0.01429074 -0.041976955 0.054531224 -329.70295 0 1113400 -329.70295 -329.70295 0.0043806231 0.028292983 -0.00048821276 -0.014662901 -329.70295 0 1113500 -329.70295 -329.70295 0.0051585086 -0.013558857 0.0058272267 0.023207156 -329.70295 0 1113600 -329.70295 -329.70295 -0.0015754407 -0.0039895174 0.0012122013 -0.0019490058 -329.70295 0 1113689 -329.70295 -329.70295 0.00089603009 0.001254109 0.0010392779 0.00039470339 -329.70295 0 Loop time of 0.714623 on 1 procs for 842 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.701638429 -329.702954479 -329.702954479 Force two-norm initial, final = 0.614467 2.08553e-06 Force max component initial, final = 0.593145 1.55769e-06 Final line search alpha, max atom move = 1 1.55769e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59726 | 0.59726 | 0.59726 | 0.0 | 83.58 Neigh | 0.025386 | 0.025386 | 0.025386 | 0.0 | 3.55 Comm | 0.021935 | 0.021935 | 0.021935 | 0.0 | 3.07 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.12 Other | | 0.06898 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1113689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113689 -329.68098 -329.68098 107.07387 -1.2439646 8.6087896 313.85678 -329.68098 0 1113700 -329.68148 -329.68148 35.072742 -6.0811838 67.71564 43.58377 -329.68148 0 1113800 -329.68156 -329.68156 0.097049345 0.15413996 0.25590174 -0.11889366 -329.68156 0 1113900 -329.68156 -329.68156 0.10470444 0.1044367 0.088146785 0.12152982 -329.68156 0 1113954 -329.68156 -329.68156 0.0068712926 0.03162478 0.020551016 -0.031561918 -329.68156 0 Loop time of 0.233694 on 1 procs for 265 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.680975767 -329.681556584 -329.681556584 Force two-norm initial, final = 0.402972 7.1235e-05 Force max component initial, final = 0.38981 3.92821e-05 Final line search alpha, max atom move = 1 3.92821e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1832 | 0.1832 | 0.1832 | 0.0 | 78.39 Neigh | 0.021165 | 0.021165 | 0.021165 | 0.0 | 9.06 Comm | 0.0077167 | 0.0077167 | 0.0077167 | 0.0 | 3.30 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.11 Other | | 0.02129 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 46 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 : 1113954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113954 -329.67136 -329.67136 53.805877 12.434404 3.6605744 145.32265 -329.67136 0 1114000 -329.6715 -329.6715 -8.6438709 -5.8716282 -9.6130906 -10.446894 -329.6715 0 1114100 -329.6715 -329.6715 0.67322713 0.69306397 1.0971174 0.22950001 -329.6715 0 1114200 -329.6715 -329.6715 0.82006092 1.3011807 1.1551218 0.0038803486 -329.6715 0 1114300 -329.6715 -329.6715 0.094991427 0.12345435 0.26796424 -0.10644431 -329.6715 0 1114400 -329.6715 -329.6715 -0.021943342 0.044093904 -0.23731964 0.12739571 -329.6715 0 1114471 -329.6715 -329.6715 -0.026784917 0.0042836563 -0.050859927 -0.033778481 -329.6715 0 Loop time of 0.416897 on 1 procs for 517 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671364329 -329.671502059 -329.671502059 Force two-norm initial, final = 0.187786 7.71364e-05 Force max component initial, final = 0.180508 6.31778e-05 Final line search alpha, max atom move = 1 6.31778e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35436 | 0.35436 | 0.35436 | 0.0 | 85.00 Neigh | 0.0094008 | 0.0094008 | 0.0094008 | 0.0 | 2.25 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 2.95 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.04021 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1114471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114471 -329.67314 -329.67314 -10.173329 -1.9349953 -1.2444422 -27.340551 -329.67314 0 1114500 -329.67316 -329.67316 3.6781765 4.4205498 -0.46839952 7.0823794 -329.67316 0 1114600 -329.67316 -329.67316 0.18534905 -1.1178066 0.85140248 0.8224513 -329.67316 0 1114700 -329.67316 -329.67316 0.034418897 -0.094788185 0.35194585 -0.15390097 -329.67316 0 1114800 -329.67316 -329.67316 0.003726619 0.043518 -0.012130371 -0.020207772 -329.67316 0 1114900 -329.67316 -329.67316 2.7671688e-05 6.6455797e-05 -1.6705897e-05 3.3265162e-05 -329.67316 0 1115000 -329.67316 -329.67316 6.3741851e-06 5.6930764e-06 9.6477891e-06 3.7816897e-06 -329.67316 0 1115027 -329.67316 -329.67316 -9.4798599e-06 -2.3633153e-05 6.4638884e-06 -1.1270315e-05 -329.67316 0 Loop time of 0.463621 on 1 procs for 556 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 = -329.673143247 -329.673161324 -329.673161324 Force two-norm initial, final = 0.0383837 3.37776e-08 Force max component initial, final = 0.0339618 2.93563e-08 Final line search alpha, max atom move = 1 2.93563e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39845 | 0.39845 | 0.39845 | 0.0 | 85.94 Neigh | 0.0054359 | 0.0054359 | 0.0054359 | 0.0 | 1.17 Comm | 0.013534 | 0.013534 | 0.013534 | 0.0 | 2.92 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.13 Other | | 0.0455 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1115027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115027 -329.68621 -329.68621 -69.491053 -10.884534 -5.50109 -192.08754 -329.68621 0 1115100 -329.68644 -329.68644 -0.42505481 -0.35917195 -0.89837948 -0.017613 -329.68644 0 1115200 -329.68644 -329.68644 -0.28811777 -0.54646194 -0.56897545 0.25108407 -329.68644 0 1115300 -329.68644 -329.68644 -0.88956822 -0.89699662 -0.49032225 -1.2813858 -329.68644 0 1115400 -329.68644 -329.68644 -0.22708023 -0.26368227 -0.10341177 -0.31414664 -329.68644 0 1115500 -329.68644 -329.68644 0.11258367 0.14394857 0.072841131 0.12096131 -329.68644 0 1115600 -329.68644 -329.68644 -0.00033160073 -0.0071444997 -0.0012168784 0.0073665759 -329.68644 0 1115700 -329.68644 -329.68644 0.0019375283 0.0023187324 -0.00098579905 0.0044796517 -329.68644 0 1115800 -329.68644 -329.68644 1.7714495e-05 -0.00028432705 6.8827958e-05 0.00026864258 -329.68644 0 1115900 -329.68644 -329.68644 -3.1765877e-08 3.015711e-07 1.108812e-07 -5.0774993e-07 -329.68644 0 1115972 -329.68644 -329.68644 -7.1061453e-09 -8.89229e-09 -2.8252447e-09 -9.6009014e-09 -329.68644 0 Loop time of 0.774691 on 1 procs for 945 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 = -329.686207725 -329.686443748 -329.686443748 Force two-norm initial, final = 0.247334 2.42288e-11 Force max component initial, final = 0.238605 1.1926e-11 Final line search alpha, max atom move = 1 1.1926e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66353 | 0.66353 | 0.66353 | 0.0 | 85.65 Neigh | 0.011205 | 0.011205 | 0.011205 | 0.0 | 1.45 Comm | 0.023032 | 0.023032 | 0.023032 | 0.0 | 2.97 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.03 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.12 Other | | 0.07579 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115972 -329.71008 -329.71008 -113.79667 9.3492196 -9.1516856 -341.58753 -329.71008 0 1116000 -329.71078 -329.71078 1.9777852 -6.8922892 13.279471 -0.45382619 -329.71078 0 1116100 -329.71081 -329.71081 4.9378325 9.9979847 -3.6413549 8.4568676 -329.71081 0 1116200 -329.71081 -329.71081 0.066101309 -0.12528212 0.30630772 0.017278333 -329.71081 0 1116300 -329.71081 -329.71081 0.37900455 0.47376442 0.23614062 0.42710862 -329.71081 0 1116400 -329.71081 -329.71081 -0.30652757 -0.37482062 -0.43708295 -0.10767914 -329.71081 0 1116500 -329.71081 -329.71081 -0.013318335 0.06798001 -0.066038353 -0.041896661 -329.71081 0 1116600 -329.71081 -329.71081 -0.0019639142 0.0050989868 -0.015567919 0.0045771896 -329.71081 0 1116700 -329.71081 -329.71081 0.0002677311 -0.00089667357 -0.0010628975 0.0027627644 -329.71081 0 1116800 -329.71081 -329.71081 -2.0508805e-06 -5.5877649e-06 1.209267e-06 -1.7741436e-06 -329.71081 0 1116836 -329.71081 -329.71081 2.5134865e-07 1.6476364e-08 4.5570044e-07 2.8186915e-07 -329.71081 0 Loop time of 0.713104 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.710079116 -329.710814215 -329.710814215 Force two-norm initial, final = 0.438845 6.74833e-10 Force max component initial, final = 0.424281 5.65956e-10 Final line search alpha, max atom move = 1 5.65956e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60177 | 0.60177 | 0.60177 | 0.0 | 84.39 Neigh | 0.019999 | 0.019999 | 0.019999 | 0.0 | 2.80 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 3.01 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.12 Other | | 0.06886 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1116836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116836 -329.74409 -329.74409 -151.85771 39.773858 -13.134989 -482.21199 -329.74409 0 1116900 -329.74555 -329.74555 11.016111 17.074352 1.5760592 14.39792 -329.74555 0 1117000 -329.74558 -329.74558 -1.8273959 -2.4299423 -1.4888387 -1.5634068 -329.74558 0 1117100 -329.74558 -329.74558 -0.39678305 -0.90401223 0.037573578 -0.32391051 -329.74558 0 1117200 -329.74558 -329.74558 0.28686278 0.69249246 -0.051191207 0.21928709 -329.74558 0 1117300 -329.74558 -329.74558 0.020537637 -0.0018601946 0.012897013 0.050576092 -329.74558 0 1117344 -329.74558 -329.74558 0.0037422046 0.0053480023 0.0041803952 0.0016982164 -329.74558 0 Loop time of 0.462153 on 1 procs for 508 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744088326 -329.745577372 -329.745577372 Force two-norm initial, final = 0.621076 8.85343e-06 Force max component initial, final = 0.598887 6.64063e-06 Final line search alpha, max atom move = 1 6.64063e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36748 | 0.36748 | 0.36748 | 0.0 | 79.52 Neigh | 0.036679 | 0.036679 | 0.036679 | 0.0 | 7.94 Comm | 0.014887 | 0.014887 | 0.014887 | 0.0 | 3.22 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.04246 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1117344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117344 -329.7879 -329.7879 -196.28162 53.459336 -19.428453 -622.87575 -329.7879 0 1117400 -329.79038 -329.79038 -12.820184 -28.274787 6.720237 -16.906003 -329.79038 0 1117500 -329.79044 -329.79044 -0.26412872 -0.058768901 -0.46679214 -0.26682513 -329.79044 0 1117600 -329.79044 -329.79044 -0.63340033 -0.36117516 -0.8904262 -0.64859964 -329.79044 0 1117700 -329.79044 -329.79044 1.422209 2.0572302 1.2805833 0.92881346 -329.79044 0 1117800 -329.79044 -329.79044 0.067010539 0.048217774 0.063699387 0.089114455 -329.79044 0 1117900 -329.79044 -329.79044 -7.817329e-05 -0.00033060038 0.001140767 -0.0010446865 -329.79044 0 1117959 -329.79044 -329.79044 -8.0151882e-06 -9.5685025e-06 -3.5170345e-05 2.0693283e-05 -329.79044 0 Loop time of 0.546279 on 1 procs for 615 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 = -329.787904855 -329.790443549 -329.790443549 Force two-norm initial, final = 0.802269 1.17049e-07 Force max component initial, final = 0.773478 4.36663e-08 Final line search alpha, max atom move = 1 4.36663e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43925 | 0.43925 | 0.43925 | 0.0 | 80.41 Neigh | 0.038884 | 0.038884 | 0.038884 | 0.0 | 7.12 Comm | 0.017245 | 0.017245 | 0.017245 | 0.0 | 3.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.11 Other | | 0.05017 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1117959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117959 -329.84181 -329.84181 -249.43107 45.343307 -29.235851 -764.40068 -329.84181 0 1118000 -329.84555 -329.84555 -28.169915 -0.05354073 -86.742151 2.2859475 -329.84555 0 1118100 -329.84572 -329.84572 3.24466 -1.5181046 7.3195127 3.9325719 -329.84572 0 1118200 -329.84572 -329.84572 1.5106353 -0.25018415 2.5810182 2.2010719 -329.84572 0 1118300 -329.84572 -329.84572 0.85515223 -0.48046105 0.06637425 2.9795435 -329.84572 0 1118400 -329.84572 -329.84572 0.05227907 0.2423346 -0.21204876 0.12655137 -329.84572 0 1118500 -329.84572 -329.84572 0.029064535 0.019067966 0.041320569 0.026805068 -329.84572 0 1118600 -329.84572 -329.84572 0.00025165125 0.00020402825 0.000223521 0.00032740449 -329.84572 0 1118690 -329.84572 -329.84572 -0.00014195746 -0.00014357131 -0.00013812666 -0.00014417441 -329.84572 0 Loop time of 0.626219 on 1 procs for 731 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 = -329.84180833 -329.845722443 -329.845722443 Force two-norm initial, final = 0.982657 3.06056e-07 Force max component initial, final = 0.949047 1.7902e-07 Final line search alpha, max atom move = 1 1.7902e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51796 | 0.51796 | 0.51796 | 0.0 | 82.71 Neigh | 0.029274 | 0.029274 | 0.029274 | 0.0 | 4.67 Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 3.06 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.13 Other | | 0.05889 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1118690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118690 -329.90636 -329.90636 -302.428 29.186569 -40.274924 -896.19564 -329.90636 0 1118700 -329.9107 -329.9107 66.606904 34.894622 -44.90771 209.8338 -329.9107 0 1118800 -329.91186 -329.91186 -6.3663972 -11.074085 6.3111418 -14.336249 -329.91186 0 1118900 -329.91188 -329.91188 -0.30980036 -0.4143168 -0.21733064 -0.29775363 -329.91188 0 1119000 -329.91188 -329.91188 -0.16688522 -0.31590073 0.080963499 -0.26571842 -329.91188 0 1119100 -329.91188 -329.91188 -0.0068261597 0.0163529 0.0022732065 -0.039104585 -329.91188 0 1119200 -329.91188 -329.91188 -0.0012096353 -0.010518518 -0.0030769533 0.0099665653 -329.91188 0 1119300 -329.91188 -329.91188 -7.6571794e-05 -8.8067516e-05 -6.3819846e-05 -7.7828021e-05 -329.91188 0 1119400 -329.91188 -329.91188 -5.4537804e-06 -5.4898907e-06 -5.2114448e-06 -5.6600055e-06 -329.91188 0 1119428 -329.91188 -329.91188 9.446462e-10 1.2187362e-08 -1.9955308e-09 -7.3578922e-09 -329.91188 0 Loop time of 0.681175 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 = -329.906357667 -329.911882771 -329.911882771 Force two-norm initial, final = 1.1509 1.33856e-10 Force max component initial, final = 1.11242 2.93349e-11 Final line search alpha, max atom move = 1 2.93349e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55204 | 0.55204 | 0.55204 | 0.0 | 81.04 Neigh | 0.042569 | 0.042569 | 0.042569 | 0.0 | 6.25 Comm | 0.021395 | 0.021395 | 0.021395 | 0.0 | 3.14 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.11 Other | | 0.06422 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 106 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 : 1119428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119428 -329.98136 -329.98136 -340.56309 22.559889 -46.755516 -997.49363 -329.98136 0 1119500 -329.98838 -329.98838 36.064511 12.831381 57.995958 37.366194 -329.98838 0 1119600 -329.98844 -329.98844 -3.8031656 4.5537369 -7.642318 -8.3209159 -329.98844 0 1119700 -329.98844 -329.98844 -1.5608741 -2.6898571 -0.85958395 -1.1331812 -329.98844 0 1119800 -329.98845 -329.98845 -0.040006598 -0.067794739 -0.0047736344 -0.047451422 -329.98845 0 1119900 -329.98845 -329.98845 -0.00041873758 0.0014355634 -0.00064987712 -0.0020418991 -329.98845 0 1120000 -329.98845 -329.98845 5.5855099e-05 0.00016337441 -0.0001978632 0.00020205409 -329.98845 0 1120100 -329.98845 -329.98845 5.4562983e-08 8.8620973e-07 -4.7037068e-07 -2.521501e-07 -329.98845 0 1120172 -329.98845 -329.98845 6.6357322e-08 4.2935598e-08 8.2723798e-08 7.3412571e-08 -329.98845 0 Loop time of 0.658369 on 1 procs for 744 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981360913 -329.988445268 -329.988445268 Force two-norm initial, final = 1.28133 2.8984e-10 Force max component initial, final = 1.2378 1.02621e-10 Final line search alpha, max atom move = 1 1.02621e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.539 | 0.539 | 0.539 | 0.0 | 81.87 Neigh | 0.034846 | 0.034846 | 0.034846 | 0.0 | 5.29 Comm | 0.020455 | 0.020455 | 0.020455 | 0.0 | 3.11 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.13 Other | | 0.0631 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1120172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120172 -330.06464 -330.06464 -358.01504 23.446428 -46.298532 -1051.193 -330.06464 0 1120200 -330.07242 -330.07242 31.588862 45.801502 7.7046043 41.26048 -330.07242 0 1120300 -330.07285 -330.07285 -1.9201926 -3.2559713 5.4809667 -7.9855732 -330.07285 0 1120400 -330.0729 -330.0729 2.4758246 1.4734875 4.0747255 1.8792608 -330.0729 0 1120500 -330.0729 -330.0729 1.214332 0.88377401 0.84834936 1.9108726 -330.0729 0 1120600 -330.0729 -330.0729 -0.27720848 -0.097753964 -0.47422375 -0.25964773 -330.0729 0 1120700 -330.0729 -330.0729 0.011223681 -0.055555235 0.07449999 0.014726288 -330.0729 0 1120800 -330.0729 -330.0729 -0.020305407 -0.01105685 0.0011495135 -0.051008884 -330.0729 0 1120900 -330.0729 -330.0729 -0.002587821 -0.0023596449 -0.0025485201 -0.0028552981 -330.0729 0 1121000 -330.0729 -330.0729 5.1728265e-06 4.4862959e-06 6.9582738e-06 4.0739097e-06 -330.0729 0 1121100 -330.0729 -330.0729 1.4947155e-07 1.3346775e-07 1.5209867e-07 1.6284823e-07 -330.0729 0 1121160 -330.0729 -330.0729 3.4431907e-09 -9.8951229e-10 3.4964316e-10 1.0969441e-08 -330.0729 0 Loop time of 0.830362 on 1 procs for 988 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.064641295 -330.072901483 -330.072901483 Force two-norm initial, final = 1.35179 3.39461e-11 Force max component initial, final = 1.30402 1.36105e-11 Final line search alpha, max atom move = 1 1.36105e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68888 | 0.68888 | 0.68888 | 0.0 | 82.96 Neigh | 0.038002 | 0.038002 | 0.038002 | 0.0 | 4.58 Comm | 0.025234 | 0.025234 | 0.025234 | 0.0 | 3.04 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.12 Other | | 0.07705 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1121160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121160 -330.15185 -330.15185 -362.03591 10.874953 -42.210621 -1054.7721 -330.15185 0 1121200 -330.16034 -330.16034 33.919652 -30.896441 89.12028 43.535117 -330.16034 0 1121300 -330.16071 -330.16071 9.0629218 28.412201 -2.6484394 1.4250037 -330.16071 0 1121400 -330.16072 -330.16072 0.7293937 1.037235 -0.27834086 1.429287 -330.16072 0 1121500 -330.16072 -330.16072 -0.063303173 -0.82336606 0.046461266 0.58699528 -330.16072 0 1121600 -330.16072 -330.16072 -0.055781378 -0.072032224 -0.037406459 -0.057905452 -330.16072 0 1121700 -330.16072 -330.16072 0.0009578674 0.00072676847 -9.8318473e-05 0.0022451522 -330.16072 0 1121702 -330.16072 -330.16072 -7.4294974e-05 -0.00026995873 3.6332087e-05 1.0741718e-05 -330.16072 0 Loop time of 0.495813 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 = -330.15184988 -330.160718794 -330.160718794 Force two-norm initial, final = 1.35836 4.38558e-07 Force max component initial, final = 1.30804 3.34591e-07 Final line search alpha, max atom move = 1 3.34591e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38963 | 0.38963 | 0.38963 | 0.0 | 78.58 Neigh | 0.044693 | 0.044693 | 0.044693 | 0.0 | 9.01 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 3.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.11 Other | | 0.04476 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 108 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 : 1121702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121702 -330.23723 -330.23723 -356.29914 -25.16311 -35.551509 -1008.1828 -330.23723 0 1121800 -330.24591 -330.24591 -1.8947778 -13.160335 22.808103 -15.332102 -330.24591 0 1121900 -330.24597 -330.24597 -0.77417647 -0.65102653 -0.5688603 -1.1026426 -330.24597 0 1122000 -330.24598 -330.24598 -0.85709696 -1.7309668 -0.92807432 0.087750251 -330.24598 0 1122100 -330.24598 -330.24598 0.12874858 0.013578812 0.34226335 0.030403588 -330.24598 0 1122200 -330.24598 -330.24598 0.27510565 -0.20136515 1.1103327 -0.083650656 -330.24598 0 1122300 -330.24598 -330.24598 0.03764047 -0.017164196 0.061566244 0.068519364 -330.24598 0 1122400 -330.24598 -330.24598 0.075786718 -0.092317272 0.18976921 0.12990822 -330.24598 0 1122500 -330.24598 -330.24598 -0.00023233754 0.0035680078 0.0024356377 -0.006700658 -330.24598 0 1122600 -330.24598 -330.24598 -3.2908673e-06 2.2042974e-06 -9.2559213e-06 -2.820978e-06 -330.24598 0 1122700 -330.24598 -330.24598 2.5923071e-07 2.2737405e-07 4.796605e-07 7.0657592e-08 -330.24598 0 1122769 -330.24598 -330.24598 -3.8642815e-10 -2.4649911e-08 9.4359809e-10 2.2547028e-08 -330.24598 0 Loop time of 0.892456 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.237234419 -330.24597962 -330.24597962 Force two-norm initial, final = 1.30083 4.24726e-11 Force max component initial, final = 1.24987 3.05424e-11 Final line search alpha, max atom move = 1 3.05424e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73628 | 0.73628 | 0.73628 | 0.0 | 82.50 Neigh | 0.045725 | 0.045725 | 0.045725 | 0.0 | 5.12 Comm | 0.027177 | 0.027177 | 0.027177 | 0.0 | 3.05 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.12 Other | | 0.08204 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1122769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122769 -330.3141 -330.3141 -330.93313 -73.9082 -21.698558 -897.19264 -330.3141 0 1122800 -330.32128 -330.32128 -19.365197 -62.85657 10.007334 -5.2463554 -330.32128 0 1122900 -330.32167 -330.32167 3.8444651 -27.614003 11.552376 27.595022 -330.32167 0 1123000 -330.32168 -330.32168 -0.16486766 0.080091391 0.37397304 -0.94866741 -330.32168 0 1123100 -330.32168 -330.32168 -0.034235574 0.28573965 -0.47164499 0.08319862 -330.32168 0 1123200 -330.32168 -330.32168 -0.019083484 0.025202449 -0.10180398 0.019351081 -330.32168 0 1123300 -330.32168 -330.32168 -0.00066293515 -0.0039392219 -0.00037619393 0.0023266104 -330.32168 0 1123400 -330.32168 -330.32168 -4.2943223e-05 0.00029881204 -0.00024785505 -0.00017978666 -330.32168 0 1123500 -330.32168 -330.32168 -1.8993047e-06 -4.0025717e-05 2.0132314e-05 1.4195489e-05 -330.32168 0 1123600 -330.32168 -330.32168 -2.3703819e-09 -1.4554626e-09 5.8996406e-09 -1.1555324e-08 -330.32168 0 1123634 -330.32168 -330.32168 -5.6714631e-09 -1.5544889e-08 -1.160158e-08 1.013208e-08 -330.32168 0 Loop time of 0.759805 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314096535 -330.321679651 -330.321679651 Force two-norm initial, final = 1.16239 2.74692e-11 Force max component initial, final = 1.11193 1.92562e-11 Final line search alpha, max atom move = 1 1.92562e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62509 | 0.62509 | 0.62509 | 0.0 | 82.27 Neigh | 0.039131 | 0.039131 | 0.039131 | 0.0 | 5.15 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 3.09 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.12 Other | | 0.07102 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1123634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123634 -330.37488 -330.37488 -264.82541 -111.3776 6.7888381 -689.88748 -330.37488 0 1123700 -330.37992 -330.37992 0.48205669 -7.2452454 15.482449 -6.7910336 -330.37992 0 1123800 -330.37997 -330.37997 0.32316496 1.523491 -0.79768895 0.2436928 -330.37997 0 1123900 -330.37998 -330.37998 0.1194738 -0.10838962 -0.27395848 0.7407695 -330.37998 0 1124000 -330.37998 -330.37998 0.40527834 0.60096018 0.20683772 0.40803712 -330.37998 0 1124100 -330.37998 -330.37998 0.005411821 0.030715344 -0.011893083 -0.0025867989 -330.37998 0 1124200 -330.37998 -330.37998 0.039039016 0.0041442081 0.062527363 0.050445478 -330.37998 0 1124300 -330.37998 -330.37998 0.00030497748 0.00013443567 0.00019590166 0.00058459511 -330.37998 0 1124400 -330.37998 -330.37998 -1.1138746e-05 -1.7139282e-05 -2.6299282e-05 1.0022326e-05 -330.37998 0 1124446 -330.37998 -330.37998 4.7705962e-07 7.5795249e-07 2.9941951e-07 3.7380685e-07 -330.37998 0 Loop time of 0.669214 on 1 procs for 812 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 = -330.374882561 -330.37997517 -330.37997517 Force two-norm initial, final = 0.90294 1.77638e-09 Force max component initial, final = 0.854766 9.38766e-10 Final line search alpha, max atom move = 1 9.38766e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55983 | 0.55983 | 0.55983 | 0.0 | 83.65 Neigh | 0.02588 | 0.02588 | 0.02588 | 0.0 | 3.87 Comm | 0.020197 | 0.020197 | 0.020197 | 0.0 | 3.02 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.12 Other | | 0.06237 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124446 -330.41242 -330.41242 -144.78085 -116.54603 50.676953 -368.47347 -330.41242 0 1124500 -330.41413 -330.41413 -8.4982446 -18.002055 -6.1035493 -1.3891298 -330.41413 0 1124600 -330.41418 -330.41418 0.99213816 2.224713 1.8382412 -1.0865397 -330.41418 0 1124700 -330.41418 -330.41418 1.5695059 1.3167808 2.682283 0.70945403 -330.41418 0 1124800 -330.41418 -330.41418 -1.6133224 -1.5446764 -0.7871975 -2.5080934 -330.41418 0 1124900 -330.41418 -330.41418 0.043328541 0.16913309 0.067539018 -0.10668649 -330.41418 0 1125000 -330.41418 -330.41418 0.14956629 0.2536387 0.16025482 0.034805359 -330.41418 0 1125100 -330.41418 -330.41418 0.090373223 0.16075573 0.012060522 0.098303419 -330.41418 0 1125200 -330.41418 -330.41418 0.057409058 0.0076555967 0.065802854 0.098768723 -330.41418 0 1125300 -330.41418 -330.41418 9.5342362e-05 0.00024819036 -0.00072961162 0.00076744835 -330.41418 0 1125400 -330.41418 -330.41418 -1.8233626e-06 -1.0448454e-05 2.1392515e-06 2.8391144e-06 -330.41418 0 1125500 -330.41418 -330.41418 8.6719466e-09 7.2855334e-09 4.7269964e-09 1.400331e-08 -330.41418 0 1125550 -330.41418 -330.41418 1.7590015e-08 3.939156e-08 9.4856476e-09 3.8928374e-09 -330.41418 0 Loop time of 0.918656 on 1 procs for 1104 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41241907 -330.414182758 -330.414182758 Force two-norm initial, final = 0.503943 5.10899e-11 Force max component initial, final = 0.456424 4.87874e-11 Final line search alpha, max atom move = 1 4.87874e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77989 | 0.77989 | 0.77989 | 0.0 | 84.89 Neigh | 0.022111 | 0.022111 | 0.022111 | 0.0 | 2.41 Comm | 0.027341 | 0.027341 | 0.027341 | 0.0 | 2.98 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.03 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.12 Other | | 0.08798 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1125550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125550 -330.42237 -330.42237 21.069544 -96.627896 112.66035 47.17618 -330.42237 0 1125600 -330.42255 -330.42255 -1.6167395 -11.466235 9.8384652 -3.2224484 -330.42255 0 1125700 -330.42256 -330.42256 -2.511576 0.042623661 -10.532642 2.9552908 -330.42256 0 1125800 -330.42256 -330.42256 -0.068959715 -0.12430665 -0.32385621 0.24128371 -330.42256 0 1125900 -330.42256 -330.42256 -0.061300958 -0.05677121 -0.067909691 -0.059221974 -330.42256 0 1126000 -330.42256 -330.42256 -0.036007567 -0.042157634 -0.0258462 -0.040018867 -330.42256 0 1126089 -330.42256 -330.42256 0.0016983249 0.0065666906 -0.0033325341 0.0018608182 -330.42256 0 Loop time of 0.451871 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422368199 -330.422556596 -330.422556596 Force two-norm initial, final = 0.199159 1.12215e-05 Force max component initial, final = 0.139531 8.13424e-06 Final line search alpha, max atom move = 1 8.13424e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38067 | 0.38067 | 0.38067 | 0.0 | 84.24 Neigh | 0.014124 | 0.014124 | 0.014124 | 0.0 | 3.13 Comm | 0.01357 | 0.01357 | 0.01357 | 0.0 | 3.00 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.13 Other | | 0.04284 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1126089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126089 -330.40526 -330.40526 164.153 -100.22767 173.94138 418.74528 -330.40526 0 1126100 -330.40657 -330.40657 -42.809429 -88.77757 -58.93732 19.286605 -330.40657 0 1126200 -330.40674 -330.40674 9.080583 5.3370577 17.598691 4.3060003 -330.40674 0 1126300 -330.40676 -330.40676 1.3963381 1.9789322 0.72799367 1.4820883 -330.40676 0 1126400 -330.40676 -330.40676 0.21186454 0.21655585 0.27771075 0.14132702 -330.40676 0 1126500 -330.40676 -330.40676 -0.0010101205 -0.0041184483 -0.0067124329 0.0078005198 -330.40676 0 1126600 -330.40676 -330.40676 -2.5364822e-05 -2.2304368e-05 1.7362069e-05 -7.1152168e-05 -330.40676 0 1126700 -330.40676 -330.40676 -3.9128243e-07 -7.9651866e-07 1.4238806e-07 -5.1971669e-07 -330.40676 0 1126800 -330.40676 -330.40676 4.7185571e-08 5.9756861e-08 4.5684543e-08 3.611531e-08 -330.40676 0 1126837 -330.40676 -330.40676 4.0361805e-08 3.595102e-08 4.0098175e-08 4.503622e-08 -330.40676 0 Loop time of 0.694934 on 1 procs for 748 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 = -330.405260359 -330.406757191 -330.406757191 Force two-norm initial, final = 0.595519 8.76169e-11 Force max component initial, final = 0.518627 5.57726e-11 Final line search alpha, max atom move = 1 5.57726e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5531 | 0.5531 | 0.5531 | 0.0 | 79.59 Neigh | 0.05449 | 0.05449 | 0.05449 | 0.0 | 7.84 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 3.19 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.06419 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 125 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 : 1126837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126837 -330.36907 -330.36907 229.56387 -125.78162 198.86525 615.60799 -330.36907 0 1126900 -330.372 -330.372 -1.3664282 0.93482345 -2.7556901 -2.278418 -330.372 0 1127000 -330.37203 -330.37203 -2.1523084 -2.0665756 -3.442745 -0.94760463 -330.37203 0 1127100 -330.37203 -330.37203 -0.00023032574 0.11095172 -0.28858155 0.17693885 -330.37203 0 1127200 -330.37203 -330.37203 0.087683844 0.19185586 0.051821512 0.019374165 -330.37203 0 1127300 -330.37203 -330.37203 0.0086871961 0.036040411 0.070621729 -0.080600551 -330.37203 0 1127400 -330.37203 -330.37203 0.00045705084 -0.00012366658 0.004259595 -0.0027647759 -330.37203 0 1127500 -330.37203 -330.37203 0.0089015133 0.011697139 0.012325936 0.0026814651 -330.37203 0 1127600 -330.37203 -330.37203 -0.00041892059 -0.00045037152 -0.00014467056 -0.00066171968 -330.37203 0 1127700 -330.37203 -330.37203 -5.7766172e-08 -5.0898864e-08 -2.0207318e-08 -1.0219234e-07 -330.37203 0 1127766 -330.37203 -330.37203 -2.7336144e-09 -6.0207964e-09 6.1076683e-09 -8.287715e-09 -330.37203 0 Loop time of 0.783999 on 1 procs for 929 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369067365 -330.372033101 -330.372033101 Force two-norm initial, final = 0.846973 2.3826e-11 Force max component initial, final = 0.762536 1.02642e-11 Final line search alpha, max atom move = 1 1.02642e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 83.87 Neigh | 0.02707 | 0.02707 | 0.02707 | 0.0 | 3.45 Comm | 0.023694 | 0.023694 | 0.023694 | 0.0 | 3.02 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.12 Other | | 0.07465 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1127766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127766 -330.32187 -330.32187 250.49045 -145.39083 199.39267 697.46953 -330.32187 0 1127800 -330.32538 -330.32538 -3.5684935 -9.3377971 -8.7274365 7.3597532 -330.32538 0 1127900 -330.32551 -330.32551 -5.6699448 -1.8120618 -8.5447489 -6.6530235 -330.32551 0 1128000 -330.32551 -330.32551 -0.34758662 -0.2931292 -0.37476694 -0.37486373 -330.32551 0 1128100 -330.32551 -330.32551 -0.60266122 -0.86082769 -0.41456089 -0.53259506 -330.32551 0 1128200 -330.32551 -330.32551 -0.45730207 -0.19241728 -0.15651073 -1.0229782 -330.32551 0 1128300 -330.32551 -330.32551 -0.13059318 -0.023751751 -0.052258095 -0.31576969 -330.32551 0 1128400 -330.32551 -330.32551 -0.028359307 -0.010948519 -0.013333029 -0.060796373 -330.32551 0 1128500 -330.32551 -330.32551 0.030468451 0.025940513 0.027498169 0.037966672 -330.32551 0 1128600 -330.32551 -330.32551 2.582111e-05 2.4507921e-05 2.2817333e-05 3.0138074e-05 -330.32551 0 1128700 -330.32551 -330.32551 1.3131358e-09 4.5745704e-08 -7.8864646e-09 -3.3919832e-08 -330.32551 0 1128723 -330.32551 -330.32551 6.3310929e-09 6.0352351e-09 4.7085275e-09 8.2495161e-09 -330.32551 0 Loop time of 0.792809 on 1 procs for 957 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 = -330.32186513 -330.325509754 -330.325509754 Force two-norm initial, final = 0.951319 1.53712e-11 Force max component initial, final = 0.864069 1.02183e-11 Final line search alpha, max atom move = 1 1.02183e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66442 | 0.66442 | 0.66442 | 0.0 | 83.81 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 3.61 Comm | 0.023885 | 0.023885 | 0.023885 | 0.0 | 3.01 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.11 Other | | 0.07479 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 1128723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128723 -330.27017 -330.27017 247.497 -148.07372 185.90856 704.65617 -330.27017 0 1128800 -330.27373 -330.27373 1.6991695 33.883446 -20.057517 -8.7284201 -330.27373 0 1128900 -330.27378 -330.27378 -0.36856707 0.11030273 -2.4958199 1.2798159 -330.27378 0 1129000 -330.27378 -330.27378 -0.73106046 -0.62310865 -1.1742859 -0.3957868 -330.27378 0 1129100 -330.27378 -330.27378 0.015570254 -0.067551778 0.014978968 0.099283573 -330.27378 0 1129200 -330.27378 -330.27378 0.059671739 0.046308344 0.083058176 0.049648698 -330.27378 0 1129300 -330.27378 -330.27378 0.0081512059 0.013247159 0.012856686 -0.0016502281 -330.27378 0 1129400 -330.27378 -330.27378 0.00037042652 0.0011781929 0.00011198759 -0.00017890096 -330.27378 0 1129500 -330.27378 -330.27378 6.4060037e-07 6.5306667e-07 6.2671578e-07 6.4201866e-07 -330.27378 0 1129596 -330.27378 -330.27378 9.6072145e-10 -3.4366474e-09 9.8371258e-10 5.3350991e-09 -330.27378 0 Loop time of 0.735897 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.27017386 -330.273777802 -330.273777802 Force two-norm initial, final = 0.956226 8.15002e-12 Force max component initial, final = 0.873116 6.60945e-12 Final line search alpha, max atom move = 1 6.60945e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61867 | 0.61867 | 0.61867 | 0.0 | 84.07 Neigh | 0.023583 | 0.023583 | 0.023583 | 0.0 | 3.20 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 3.01 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.12 Other | | 0.07044 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1129596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129596 -330.21918 -330.21918 231.93959 -129.32016 165.05645 660.08249 -330.21918 0 1129600 -330.21988 -330.21988 -208.51036 -340.8869 -553.99159 269.34739 -330.21988 0 1129700 -330.22226 -330.22226 13.30833 15.285242 24.265255 0.37449405 -330.22226 0 1129800 -330.22227 -330.22227 -0.8443147 -2.4333527 0.25654761 -0.35613905 -330.22227 0 1129900 -330.22227 -330.22227 0.35271706 0.72681208 0.030149039 0.30119007 -330.22227 0 1130000 -330.22227 -330.22227 0.047163791 -0.013357528 -0.16884082 0.32368972 -330.22227 0 1130048 -330.22227 -330.22227 -0.00061907544 0.015488827 0.025189238 -0.042535292 -330.22227 0 Loop time of 0.386736 on 1 procs for 452 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 = -330.219177894 -330.222268411 -330.222268411 Force two-norm initial, final = 0.890545 6.49731e-05 Force max component initial, final = 0.818022 5.27054e-05 Final line search alpha, max atom move = 1 5.27054e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31321 | 0.31321 | 0.31321 | 0.0 | 80.99 Neigh | 0.025066 | 0.025066 | 0.025066 | 0.0 | 6.48 Comm | 0.01221 | 0.01221 | 0.01221 | 0.0 | 3.16 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.13 Other | | 0.03563 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1130048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130048 -330.17293 -330.17293 209.13428 -91.61934 140.22975 578.79244 -330.17293 0 1130100 -330.17522 -330.17522 -19.621769 -7.7430075 8.8486589 -59.97096 -330.17522 0 1130200 -330.17527 -330.17527 0.18692836 0.35220514 0.16239091 0.046189025 -330.17527 0 1130300 -330.17527 -330.17527 0.45246359 0.60163594 -0.072142943 0.82789777 -330.17527 0 1130400 -330.17527 -330.17527 0.1026746 -0.2742387 -0.09561806 0.67788057 -330.17527 0 1130500 -330.17527 -330.17527 0.013533967 0.066610866 -0.047553824 0.021544859 -330.17527 0 1130600 -330.17527 -330.17527 0.16737542 0.077862955 0.27604354 0.14821978 -330.17527 0 1130700 -330.17527 -330.17527 0.0057462553 0.0059449892 0.026897042 -0.015603265 -330.17527 0 1130800 -330.17527 -330.17527 0.00036174063 0.0019870854 -0.00073872617 -0.00016313731 -330.17527 0 1130832 -330.17527 -330.17527 -5.8289787e-05 0.00084690168 -0.001042489 2.0717992e-05 -330.17527 0 Loop time of 0.664941 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 = -330.172930677 -330.175274193 -330.175274193 Force two-norm initial, final = 0.77495 2.11688e-06 Force max component initial, final = 0.717396 1.29227e-06 Final line search alpha, max atom move = 1 1.29227e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55391 | 0.55391 | 0.55391 | 0.0 | 83.30 Neigh | 0.025798 | 0.025798 | 0.025798 | 0.0 | 3.88 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 3.05 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.12 Other | | 0.06401 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130832 -330.13441 -330.13441 177.85207 -48.530962 111.29279 470.79438 -330.13441 0 1130900 -330.13594 -330.13594 7.0675497 8.002691 6.4932109 6.7067473 -330.13594 0 1131000 -330.13596 -330.13596 -0.63636085 -0.80279033 -0.65087408 -0.45541815 -330.13596 0 1131100 -330.13596 -330.13596 -0.75651198 0.097048882 -1.375348 -0.99123684 -330.13596 0 1131200 -330.13596 -330.13596 -0.18226736 -0.17209047 -0.19312785 -0.18158376 -330.13596 0 1131297 -330.13596 -330.13596 0.0053119887 -0.036128431 0.031604282 0.020460115 -330.13596 0 Loop time of 0.402553 on 1 procs for 465 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.134413405 -330.135956129 -330.135956129 Force two-norm initial, final = 0.625536 6.51665e-05 Force max component initial, final = 0.583624 4.47967e-05 Final line search alpha, max atom move = 1 4.47967e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32796 | 0.32796 | 0.32796 | 0.0 | 81.47 Neigh | 0.023744 | 0.023744 | 0.023744 | 0.0 | 5.90 Comm | 0.013207 | 0.013207 | 0.013207 | 0.0 | 3.28 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.12 Other | | 0.0371 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1131297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131297 -330.10552 -330.10552 136.23076 -13.521421 78.424469 343.78924 -330.10552 0 1131300 -330.10563 -330.10563 175.65411 158.76114 131.50263 236.69857 -330.10563 0 1131400 -330.10635 -330.10635 -0.36350263 -4.4222238 -0.24162826 3.5733442 -330.10635 0 1131500 -330.10635 -330.10635 0.26073238 0.18622412 0.10010768 0.49586534 -330.10635 0 1131600 -330.10635 -330.10635 0.080497293 -0.18514613 0.2201085 0.20652951 -330.10635 0 1131700 -330.10635 -330.10635 -0.031175948 -0.084032823 0.072352388 -0.081847409 -330.10635 0 1131800 -330.10635 -330.10635 -0.00029633627 0.0030359449 0.0018625334 -0.0057874871 -330.10635 0 1131900 -330.10635 -330.10635 0.00017575135 0.00018133405 0.00016365104 0.00018226895 -330.10635 0 1132000 -330.10635 -330.10635 9.1906547e-09 -1.7281768e-07 -6.4892529e-08 2.6528218e-07 -330.10635 0 1132100 -330.10635 -330.10635 7.6925683e-09 2.5843897e-09 1.4821026e-08 5.6722889e-09 -330.10635 0 1132138 -330.10635 -330.10635 1.2079745e-08 1.9016895e-08 1.932957e-08 -2.1072293e-09 -330.10635 0 Loop time of 0.689884 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.105521641 -330.106347525 -330.106347525 Force two-norm initial, final = 0.45415 3.39151e-11 Force max component initial, final = 0.426238 2.39678e-11 Final line search alpha, max atom move = 1 2.39678e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58231 | 0.58231 | 0.58231 | 0.0 | 84.41 Neigh | 0.019013 | 0.019013 | 0.019013 | 0.0 | 2.76 Comm | 0.02085 | 0.02085 | 0.02085 | 0.0 | 3.02 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.12 Other | | 0.0667 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 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 : 1132138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132138 -330.0874 -330.0874 84.990238 6.259638 43.988872 204.72221 -330.0874 0 1132200 -330.08769 -330.08769 6.5055162 0.78110559 7.6528528 11.08259 -330.08769 0 1132300 -330.0877 -330.0877 -0.055926844 -0.55761349 0.5126991 -0.12286614 -330.0877 0 1132400 -330.0877 -330.0877 0.01545296 0.053261068 0.0078907223 -0.014792911 -330.0877 0 1132500 -330.0877 -330.0877 -0.00053435003 -0.00061860038 0.00071523986 -0.0016996896 -330.0877 0 1132600 -330.0877 -330.0877 -0.00017114242 1.9109826e-05 -0.00036244834 -0.00017008875 -330.0877 0 1132700 -330.0877 -330.0877 -2.187004e-07 -8.4732804e-08 -3.6691986e-07 -2.0444853e-07 -330.0877 0 1132800 -330.0877 -330.0877 2.4060275e-09 1.6555094e-08 5.5921999e-09 -1.4929212e-08 -330.0877 0 1132827 -330.0877 -330.0877 2.4213736e-09 -8.7861223e-10 3.6254673e-09 4.5172658e-09 -330.0877 0 Loop time of 0.5922 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.087399397 -330.087698414 -330.087698414 Force two-norm initial, final = 0.269715 8.87745e-12 Force max component initial, final = 0.253847 5.60115e-12 Final line search alpha, max atom move = 1 5.60115e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5019 | 0.5019 | 0.5019 | 0.0 | 84.75 Neigh | 0.012464 | 0.012464 | 0.012464 | 0.0 | 2.10 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 3.03 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.13 Other | | 0.05899 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 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 : 1132827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132827 -330.08069 -330.08069 23.323446 2.4406119 9.8916171 57.63811 -330.08069 0 1132900 -330.08072 -330.08072 -0.14679079 0.048642835 -0.53095516 0.041939936 -330.08072 0 1133000 -330.08072 -330.08072 -0.10911595 -0.15805161 0.12788719 -0.29718344 -330.08072 0 1133100 -330.08072 -330.08072 -0.069269871 -0.030270592 -0.15874847 -0.018790555 -330.08072 0 1133200 -330.08072 -330.08072 -0.010968542 0.027230155 0.029235809 -0.089371589 -330.08072 0 1133300 -330.08072 -330.08072 -0.00039123396 -0.0026287203 -0.0018531056 0.003308124 -330.08072 0 1133400 -330.08072 -330.08072 0.0011951679 0.0020220622 0.0010698598 0.00049358168 -330.08072 0 1133500 -330.08072 -330.08072 -0.00022768839 -0.00033884593 -0.00015094824 -0.00019327099 -330.08072 0 1133536 -330.08072 -330.08072 -5.1338012e-07 -2.190813e-06 1.2962375e-06 -6.4556478e-07 -330.08072 0 Loop time of 0.597215 on 1 procs for 709 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 = -330.080688331 -330.080721278 -330.080721278 Force two-norm initial, final = 0.0763706 7.13538e-09 Force max component initial, final = 0.0714738 2.71676e-09 Final line search alpha, max atom move = 1 2.71676e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51204 | 0.51204 | 0.51204 | 0.0 | 85.74 Neigh | 0.0079017 | 0.0079017 | 0.0079017 | 0.0 | 1.32 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 2.95 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.05882 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133536 -330.08554 -330.08554 -42.132334 -12.470781 -23.547013 -90.379208 -330.08554 0 1133600 -330.08561 -330.08561 -0.44030104 -0.22412435 -1.5885014 0.49172259 -330.08561 0 1133700 -330.08561 -330.08561 0.54056316 0.72168172 0.65270698 0.24730079 -330.08561 0 1133800 -330.08561 -330.08561 -0.008064708 -9.4262716e-05 -0.020167017 -0.0039328444 -330.08561 0 1133900 -330.08561 -330.08561 0.00042932411 0.0037638246 0.0003501182 -0.0028259705 -330.08561 0 1133938 -330.08561 -330.08561 0.0023593389 0.00023774701 0.0057126095 0.00112766 -330.08561 0 Loop time of 0.327689 on 1 procs for 402 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 = -330.085535763 -330.08561243 -330.08561243 Force two-norm initial, final = 0.122573 7.3017e-06 Force max component initial, final = 0.112076 7.08374e-06 Final line search alpha, max atom move = 1 7.08374e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27968 | 0.27968 | 0.27968 | 0.0 | 85.35 Neigh | 0.0060997 | 0.0060997 | 0.0060997 | 0.0 | 1.86 Comm | 0.0096936 | 0.0096936 | 0.0096936 | 0.0 | 2.96 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.13 Other | | 0.03173 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1133938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133938 -330.10168 -330.10168 -98.996279 -10.665988 -56.168555 -230.15429 -330.10168 0 1134000 -330.10209 -330.10209 0.85656068 0.90521776 0.52688226 1.137582 -330.10209 0 1134100 -330.1021 -330.1021 0.2418229 0.20178859 0.059232477 0.46444762 -330.1021 0 1134200 -330.1021 -330.1021 0.031148979 0.060880581 0.065695251 -0.033128895 -330.1021 0 1134300 -330.1021 -330.1021 -0.04151506 -0.045703225 -0.04130592 -0.037536035 -330.1021 0 1134365 -330.1021 -330.1021 -0.021227254 -0.014599964 -0.027526344 -0.021555454 -330.1021 0 Loop time of 0.350596 on 1 procs for 427 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 = -330.101682988 -330.102099102 -330.102099102 Force two-norm initial, final = 0.305995 4.70194e-05 Force max component initial, final = 0.285397 3.41303e-05 Final line search alpha, max atom move = 1 3.41303e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29318 | 0.29318 | 0.29318 | 0.0 | 83.62 Neigh | 0.013159 | 0.013159 | 0.013159 | 0.0 | 3.75 Comm | 0.010672 | 0.010672 | 0.010672 | 0.0 | 3.04 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.12 Other | | 0.03309 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1134365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134365 -330.12847 -330.12847 -145.3934 10.769519 -87.690902 -359.2588 -330.12847 0 1134400 -330.12944 -330.12944 12.914827 0.74038121 -4.2106813 42.214781 -330.12944 0 1134500 -330.12946 -330.12946 1.9860592 3.2887545 1.7794091 0.89001394 -330.12946 0 1134600 -330.12947 -330.12947 0.040959704 -0.037035737 -0.14075917 0.30067402 -330.12947 0 1134700 -330.12947 -330.12947 0.15498761 0.19972366 0.097747878 0.16749129 -330.12947 0 1134800 -330.12947 -330.12947 -0.0015947629 -0.025876457 0.0024715054 0.018620663 -330.12947 0 1134900 -330.12947 -330.12947 -5.1912223e-05 -0.0002665747 0.001092916 -0.00098207798 -330.12947 0 1135000 -330.12947 -330.12947 -3.1592742e-05 -2.5416626e-05 -0.00010317395 3.3812353e-05 -330.12947 0 1135100 -330.12947 -330.12947 2.0549812e-06 5.9054422e-07 3.5585107e-06 2.0158887e-06 -330.12947 0 1135167 -330.12947 -330.12947 1.075102e-08 1.1738481e-08 1.1383843e-08 9.1307368e-09 -330.12947 0 Loop time of 0.654325 on 1 procs for 802 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 = -330.128472813 -330.129467971 -330.129467971 Force two-norm initial, final = 0.476478 2.68699e-11 Force max component initial, final = 0.445452 1.45524e-11 Final line search alpha, max atom move = 1 1.45524e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54708 | 0.54708 | 0.54708 | 0.0 | 83.61 Neigh | 0.024729 | 0.024729 | 0.024729 | 0.0 | 3.78 Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 3.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.06161 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1135167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135167 -330.16482 -330.16482 -183.01377 43.150995 -116.11657 -476.07573 -330.16482 0 1135200 -330.16649 -330.16649 -25.963661 -8.053146 -37.638315 -32.19952 -330.16649 0 1135300 -330.16656 -330.16656 -0.45445513 -0.77368531 0.045975035 -0.63565512 -330.16656 0 1135400 -330.16656 -330.16656 0.72053571 0.037991948 1.3572989 0.76631627 -330.16656 0 1135500 -330.16656 -330.16656 0.1601233 0.24653327 0.13210777 0.10172887 -330.16656 0 1135600 -330.16656 -330.16656 0.014887032 0.3280976 0.12645407 -0.40989057 -330.16656 0 1135700 -330.16656 -330.16656 0.0099941762 0.0013813274 0.044036958 -0.015435757 -330.16656 0 1135800 -330.16656 -330.16656 0.054100608 0.040341839 0.082201672 0.039758314 -330.16656 0 1135900 -330.16656 -330.16656 -0.0024291139 -0.0046117722 -0.0073956054 0.0047200358 -330.16656 0 1136000 -330.16656 -330.16656 -0.00017858653 0.00086968029 -0.00090586687 -0.00049957299 -330.16656 0 1136100 -330.16656 -330.16656 -1.3098781e-06 -2.9141124e-05 -1.3726038e-05 3.8937528e-05 -330.16656 0 1136200 -330.16656 -330.16656 3.7912889e-07 3.2505961e-07 3.9692319e-07 4.1540387e-07 -330.16656 0 1136229 -330.16656 -330.16656 -7.9886558e-10 -2.9045225e-08 -4.6285682e-09 3.1277196e-08 -330.16656 0 Loop time of 0.893437 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.164817786 -330.166564654 -330.166564654 Force two-norm initial, final = 0.632587 5.59713e-11 Force max component initial, final = 0.590223 3.87793e-11 Final line search alpha, max atom move = 1 3.87793e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75134 | 0.75134 | 0.75134 | 0.0 | 84.10 Neigh | 0.027071 | 0.027071 | 0.027071 | 0.0 | 3.03 Comm | 0.027198 | 0.027198 | 0.027198 | 0.0 | 3.04 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.12 Other | | 0.08649 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1136229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136229 -330.2089 -330.2089 -211.6085 79.966814 -140.07998 -574.71235 -330.2089 0 1136300 -330.21144 -330.21144 -5.816925 -7.7012853 -8.7681091 -0.9813805 -330.21144 0 1136400 -330.21147 -330.21147 -0.40203514 -0.35423615 -0.90439684 0.052527575 -330.21147 0 1136500 -330.21147 -330.21147 0.57281414 -0.081848652 1.2713965 0.52889455 -330.21147 0 1136600 -330.21147 -330.21147 -0.0085108208 -0.18556213 -0.022032709 0.18206238 -330.21147 0 1136700 -330.21147 -330.21147 0.085032071 0.085672949 0.073702276 0.095720989 -330.21147 0 1136800 -330.21147 -330.21147 0.00050759165 0.012131369 -0.0034757463 -0.0071328473 -330.21147 0 1136900 -330.21147 -330.21147 6.2450714e-06 -0.00015225685 1.8770692e-05 0.00015222138 -330.21147 0 1137000 -330.21147 -330.21147 6.1537431e-08 -9.7347271e-07 -2.4836311e-07 1.4064481e-06 -330.21147 0 1137055 -330.21147 -330.21147 1.3649458e-09 1.1793506e-08 5.1292376e-09 -1.2827906e-08 -330.21147 0 Loop time of 0.650345 on 1 procs for 826 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208901498 -330.211467512 -330.211467512 Force two-norm initial, final = 0.766496 2.429e-11 Force max component initial, final = 0.712401 1.59031e-11 Final line search alpha, max atom move = 1 1.59031e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5489 | 0.5489 | 0.5489 | 0.0 | 84.40 Neigh | 0.018891 | 0.018891 | 0.018891 | 0.0 | 2.90 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 3.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.12 Other | | 0.06182 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1137055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137055 -330.25788 -330.25788 -231.93978 109.71119 -160.51452 -645.01602 -330.25788 0 1137100 -330.26107 -330.26107 -28.506961 -45.450931 -26.709508 -13.360445 -330.26107 0 1137200 -330.26117 -330.26117 -1.1590381 -0.71948957 -1.283734 -1.4738907 -330.26117 0 1137300 -330.26117 -330.26117 0.60671085 0.31846638 0.061585879 1.4400803 -330.26117 0 1137400 -330.26117 -330.26117 0.25182336 0.44725098 -0.10546384 0.41368294 -330.26117 0 1137500 -330.26117 -330.26117 -0.012275614 -0.30401623 0.13215329 0.1350361 -330.26117 0 1137600 -330.26117 -330.26117 6.122922e-05 -0.0017845663 0.0085131863 -0.0065449324 -330.26117 0 1137700 -330.26117 -330.26117 0.00023442319 0.0017371357 -0.00039690187 -0.00063696425 -330.26117 0 1137779 -330.26117 -330.26117 -5.8318715e-07 -2.0470317e-06 1.1801327e-06 -8.8266239e-07 -330.26117 0 Loop time of 0.627488 on 1 procs for 724 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.257875924 -330.261169914 -330.261169914 Force two-norm initial, final = 0.864146 4.21245e-08 Force max component initial, final = 0.799408 1.24886e-08 Final line search alpha, max atom move = 1 1.24886e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51513 | 0.51513 | 0.51513 | 0.0 | 82.09 Neigh | 0.031728 | 0.031728 | 0.031728 | 0.0 | 5.06 Comm | 0.019558 | 0.019558 | 0.019558 | 0.0 | 3.12 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.12 Other | | 0.06018 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1137779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137779 -330.30771 -330.30771 -240.98417 124.94353 -177.34776 -670.54826 -330.30771 0 1137800 -330.311 -330.311 76.360896 66.173553 26.011622 136.89751 -330.311 0 1137900 -330.31139 -330.31139 -1.079049 -2.1426668 -1.7535187 0.65903861 -330.31139 0 1138000 -330.3114 -330.3114 0.28772283 0.78264072 -0.0020394176 0.082567187 -330.3114 0 1138100 -330.3114 -330.3114 0.49516099 1.6423894 0.37289755 -0.52980395 -330.3114 0 1138200 -330.3114 -330.3114 0.26104063 0.44737301 -0.27590436 0.61165324 -330.3114 0 1138300 -330.3114 -330.3114 0.1958473 0.050614633 0.39215566 0.14477161 -330.3114 0 1138400 -330.3114 -330.3114 0.33384073 0.37263372 0.23897629 0.38991218 -330.3114 0 1138500 -330.3114 -330.3114 -0.021432098 -0.13673358 -0.044892808 0.11733009 -330.3114 0 1138600 -330.3114 -330.3114 0.003632213 0.0022903646 0.0043563965 0.0042498777 -330.3114 0 1138700 -330.3114 -330.3114 5.4258692e-06 3.067535e-06 1.0608674e-05 2.6013987e-06 -330.3114 0 1138737 -330.3114 -330.3114 -3.0555591e-06 -2.1806431e-05 9.637122e-06 3.0026322e-06 -330.3114 0 Loop time of 0.820957 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 = -330.307713364 -330.311404105 -330.311404105 Force two-norm initial, final = 0.903619 2.99448e-08 Force max component initial, final = 0.830893 2.7008e-08 Final line search alpha, max atom move = 1 2.7008e-08 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68032 | 0.68032 | 0.68032 | 0.0 | 82.87 Neigh | 0.034963 | 0.034963 | 0.034963 | 0.0 | 4.26 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 3.11 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.12 Other | | 0.07892 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1138737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138737 -330.35284 -330.35284 -230.17834 127.77717 -187.05056 -631.26164 -330.35284 0 1138800 -330.35625 -330.35625 5.3953178 5.9120385 3.5868533 6.6870617 -330.35625 0 1138900 -330.35632 -330.35632 2.2911109 -1.5616606 2.8056312 5.629362 -330.35632 0 1139000 -330.35632 -330.35632 -0.22289715 -0.28579176 -1.6681733 1.2852736 -330.35632 0 1139100 -330.35632 -330.35632 -0.081792918 -0.14269482 -0.082363435 -0.020320501 -330.35632 0 1139200 -330.35632 -330.35632 0.0028492634 0.003394049 0.0029915329 0.0021622083 -330.35632 0 1139300 -330.35632 -330.35632 -0.00075354277 -0.00039681556 -0.0014114584 -0.0004523543 -330.35632 0 1139400 -330.35632 -330.35632 9.1988884e-07 2.7842058e-06 1.2904257e-06 -1.3149649e-06 -330.35632 0 1139441 -330.35632 -330.35632 -6.1452239e-09 6.1937836e-08 -2.6317598e-08 -5.4055909e-08 -330.35632 0 Loop time of 0.617019 on 1 procs for 704 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 = -330.352843704 -330.356317598 -330.356317598 Force two-norm initial, final = 0.859891 1.55999e-10 Force max component initial, final = 0.782058 7.66951e-11 Final line search alpha, max atom move = 1 7.66951e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50766 | 0.50766 | 0.50766 | 0.0 | 82.28 Neigh | 0.029428 | 0.029428 | 0.029428 | 0.0 | 4.77 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 3.13 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.12 Other | | 0.05975 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139441 -330.38599 -330.38599 -188.53308 123.08993 -183.2534 -505.43578 -330.38599 0 1139500 -330.38836 -330.38836 -9.462038 -18.680399 32.905386 -42.611101 -330.38836 0 1139600 -330.38845 -330.38845 1.6541984 1.9053477 -6.8966511 9.9538985 -330.38845 0 1139700 -330.38846 -330.38846 -0.057026862 -0.17165545 0.0096228857 -0.0090480256 -330.38846 0 1139800 -330.38846 -330.38846 -0.005790365 0.027042328 -0.034480528 -0.0099328958 -330.38846 0 1139900 -330.38846 -330.38846 -2.9643967e-06 -8.538243e-05 9.113215e-05 -1.4642911e-05 -330.38846 0 1139909 -330.38846 -330.38846 -3.0387315e-05 3.3794458e-06 -3.2911561e-06 -9.1250236e-05 -330.38846 0 Loop time of 0.405938 on 1 procs for 468 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385993436 -330.388457712 -330.388457712 Force two-norm initial, final = 0.706956 1.22387e-07 Force max component initial, final = 0.626056 1.13045e-07 Final line search alpha, max atom move = 1 1.13045e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31711 | 0.31711 | 0.31711 | 0.0 | 78.12 Neigh | 0.038738 | 0.038738 | 0.038738 | 0.0 | 9.54 Comm | 0.013494 | 0.013494 | 0.013494 | 0.0 | 3.32 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.12 Other | | 0.03601 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139909 -330.39911 -330.39911 -100.73787 118.92953 -157.15139 -263.99175 -330.39911 0 1140000 -330.39998 -330.39998 -3.0897989 -9.09827 2.4568931 -2.6280198 -330.39998 0 1140100 -330.39998 -330.39998 -0.37487689 -0.68932041 -0.22663477 -0.2086755 -330.39998 0 1140200 -330.39998 -330.39998 -0.22211668 0.10492114 -0.47342125 -0.29784994 -330.39998 0 1140300 -330.39998 -330.39998 -0.6185627 -0.69043451 -0.7174998 -0.44775379 -330.39998 0 1140400 -330.39998 -330.39998 -0.15380653 -0.26540886 0.11835758 -0.3143683 -330.39998 0 1140500 -330.39998 -330.39998 -0.48564472 -0.47823123 -0.65090607 -0.32779686 -330.39998 0 1140600 -330.39998 -330.39998 -0.16923679 -0.38302385 0.0069002344 -0.13158674 -330.39998 0 1140700 -330.39998 -330.39998 -0.010274474 -0.011424966 -0.010635532 -0.0087629241 -330.39998 0 1140800 -330.39998 -330.39998 -0.0022057399 -0.0024478264 -0.0018694359 -0.0022999573 -330.39998 0 1140900 -330.39998 -330.39998 -7.6301525e-06 -1.0202005e-05 -5.8185552e-06 -6.8698973e-06 -330.39998 0 1141000 -330.39998 -330.39998 3.7942903e-09 6.8990611e-10 -5.6192758e-09 1.6312241e-08 -330.39998 0 1141073 -330.39998 -330.39998 -1.4895331e-09 -2.8111144e-09 1.4875551e-09 -3.1450399e-09 -330.39998 0 Loop time of 0.948317 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399106515 -330.399982843 -330.399982843 Force two-norm initial, final = 0.420961 7.77546e-12 Force max component initial, final = 0.32694 3.89531e-12 Final line search alpha, max atom move = 1 3.89531e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80309 | 0.80309 | 0.80309 | 0.0 | 84.69 Neigh | 0.021833 | 0.021833 | 0.021833 | 0.0 | 2.30 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 3.02 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.12 Other | | 0.09341 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1141073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141073 -330.38542 -330.38542 76.714557 153.09763 -103.36028 180.40632 -330.38542 0 1141100 -330.3859 -330.3859 -20.83759 -9.0420139 -10.476892 -42.993863 -330.3859 0 1141200 -330.38595 -330.38595 7.4164602 12.218855 7.5720705 2.4584547 -330.38595 0 1141300 -330.38595 -330.38595 1.1865545 2.8733182 -0.075554746 0.76189997 -330.38595 0 1141400 -330.38595 -330.38595 0.73932552 1.8087121 0.47001021 -0.060745777 -330.38595 0 1141500 -330.38595 -330.38595 -0.0051638948 -0.021875868 -0.0088118183 0.015196002 -330.38595 0 1141600 -330.38595 -330.38595 -0.0012546474 0.0019903326 -0.0018807898 -0.003873485 -330.38595 0 1141700 -330.38595 -330.38595 -0.0006369625 -0.00071342206 -0.00014191303 -0.0010555524 -330.38595 0 1141800 -330.38595 -330.38595 1.9026739e-05 2.8574773e-05 2.6103458e-05 2.4019863e-06 -330.38595 0 1141866 -330.38595 -330.38595 2.0649573e-09 5.2583081e-09 -1.3816866e-09 2.3182502e-09 -330.38595 0 Loop time of 0.638278 on 1 procs for 793 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 = -330.385415124 -330.385954281 -330.385954281 Force two-norm initial, final = 0.331065 1.49057e-11 Force max component initial, final = 0.223402 6.51105e-12 Final line search alpha, max atom move = 1 6.51105e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5389 | 0.5389 | 0.5389 | 0.0 | 84.43 Neigh | 0.01614 | 0.01614 | 0.01614 | 0.0 | 2.53 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 3.00 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.12 Other | | 0.06315 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1141866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141866 -330.34152 -330.34152 305.91895 209.75532 -43.623608 751.62513 -330.34152 0 1141900 -330.34563 -330.34563 -4.2298108 -8.0667402 2.021802 -6.6444943 -330.34563 0 1142000 -330.34581 -330.34581 49.876333 53.562527 39.947614 56.11886 -330.34581 0 1142100 -330.34583 -330.34583 1.9313882 0.72973147 0.12874083 4.9356923 -330.34583 0 1142200 -330.34583 -330.34583 0.52409084 -0.22158358 0.5680739 1.2257822 -330.34583 0 1142300 -330.34583 -330.34583 0.046016586 0.040978424 0.036821318 0.060250016 -330.34583 0 1142400 -330.34583 -330.34583 -0.032250763 -0.021495333 -0.035494993 -0.039761961 -330.34583 0 1142500 -330.34583 -330.34583 -0.00050763602 0.00054677771 0.00049506836 -0.0025647541 -330.34583 0 1142600 -330.34583 -330.34583 -2.2534339e-05 -0.00047628425 -0.00069390094 0.0011025822 -330.34583 0 1142700 -330.34583 -330.34583 7.3885035e-09 2.2947375e-08 2.2014248e-08 -2.2796112e-08 -330.34583 0 1142800 -330.34583 -330.34583 9.835214e-08 2.3689278e-07 6.2732207e-08 -4.5685679e-09 -330.34583 0 1142872 -330.34583 -330.34583 8.2805648e-09 7.3924743e-09 1.4862192e-08 2.5870282e-09 -330.34583 0 Loop time of 0.801564 on 1 procs for 1006 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341515516 -330.345831889 -330.345831889 Force two-norm initial, final = 1.00397 2.46369e-11 Force max component initial, final = 0.930817 1.84124e-11 Final line search alpha, max atom move = 1 1.84124e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66175 | 0.66175 | 0.66175 | 0.0 | 82.56 Neigh | 0.039246 | 0.039246 | 0.039246 | 0.0 | 4.90 Comm | 0.024887 | 0.024887 | 0.024887 | 0.0 | 3.10 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.12 Other | | 0.07453 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1142872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142872 -330.27596 -330.27596 416.62882 176.96151 0.77843862 1072.1465 -330.27596 0 1142900 -330.2836 -330.2836 -3.2276095 5.920618 -3.3243802 -12.279066 -330.2836 0 1143000 -330.28399 -330.28399 0.5535044 1.3599268 1.3304446 -1.0298581 -330.28399 0 1143100 -330.284 -330.284 0.17905888 -0.36244047 -0.074808371 0.97442547 -330.284 0 1143200 -330.284 -330.284 0.34986959 0.59604032 0.46984027 -0.01627181 -330.284 0 1143300 -330.284 -330.284 0.87550229 0.33583475 1.3874297 0.90324242 -330.284 0 1143400 -330.284 -330.284 0.1557573 0.43510259 -0.020923576 0.05309288 -330.284 0 1143500 -330.284 -330.284 0.14325988 -0.006032662 0.23702446 0.19878784 -330.284 0 1143600 -330.284 -330.284 0.00076687119 -0.018709962 0.019915314 0.001095262 -330.284 0 1143696 -330.284 -330.284 -0.0072837573 -0.0099216941 -0.0082701961 -0.0036593816 -330.284 0 Loop time of 0.701263 on 1 procs for 824 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 = -330.275961711 -330.283997743 -330.283997743 Force two-norm initial, final = 1.39811 1.66941e-05 Force max component initial, final = 1.32805 1.22951e-05 Final line search alpha, max atom move = 1 1.22951e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57861 | 0.57861 | 0.57861 | 0.0 | 82.51 Neigh | 0.032588 | 0.032588 | 0.032588 | 0.0 | 4.65 Comm | 0.022022 | 0.022022 | 0.022022 | 0.0 | 3.14 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.12 Other | | 0.06708 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1143696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143696 -330.19801 -330.19801 452.26588 105.30993 28.609548 1222.8781 -330.19801 0 1143700 -330.20079 -330.20079 -343.40648 -857.46401 -919.04891 746.29348 -330.20079 0 1143800 -330.20795 -330.20795 2.0135336 -3.66286 12.433929 -2.7304683 -330.20795 0 1143900 -330.208 -330.208 0.1959833 -0.28570228 1.1142598 -0.24060762 -330.208 0 1144000 -330.208 -330.208 -0.1240034 1.0537519 -1.0169847 -0.40877739 -330.208 0 1144100 -330.208 -330.208 -0.30150024 1.3121651 -1.2217161 -0.99494978 -330.208 0 1144200 -330.208 -330.208 -0.10248374 -0.14985928 -0.10348234 -0.054109589 -330.208 0 1144300 -330.208 -330.208 -0.095248164 -0.37827384 0.17178544 -0.079256095 -330.208 0 1144400 -330.208 -330.208 -0.00026791325 -0.010777332 0.16774678 -0.15777318 -330.208 0 1144500 -330.208 -330.208 -0.011586009 -0.0045338177 -0.017920798 -0.012303411 -330.208 0 1144600 -330.208 -330.208 -9.7083074e-07 6.5265164e-06 3.9475653e-06 -1.3386574e-05 -330.208 0 1144700 -330.208 -330.208 1.8316541e-08 3.654924e-08 8.2793143e-09 1.0121068e-08 -330.208 0 1144743 -330.208 -330.208 3.725313e-09 -2.5103115e-10 -4.7470977e-09 1.6174068e-08 -330.208 0 Loop time of 0.903713 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.198005228 -330.20800441 -330.20800441 Force two-norm initial, final = 1.58071 3.34766e-11 Force max component initial, final = 1.51521 2.00358e-11 Final line search alpha, max atom move = 1 2.00358e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73827 | 0.73827 | 0.73827 | 0.0 | 81.69 Neigh | 0.048937 | 0.048937 | 0.048937 | 0.0 | 5.42 Comm | 0.028618 | 0.028618 | 0.028618 | 0.0 | 3.17 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.12 Other | | 0.08658 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 122 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 : 1144743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144743 -330.11464 -330.11464 449.20057 32.821839 42.19214 1272.5877 -330.11464 0 1144800 -330.12494 -330.12494 -10.679199 -29.814016 -5.3624232 3.1388407 -330.12494 0 1144900 -330.12509 -330.12509 -1.7965833 -9.4641086 4.0902144 -0.015855681 -330.12509 0 1145000 -330.12511 -330.12511 0.55826535 0.55649873 0.5377001 0.58059722 -330.12511 0 1145100 -330.12511 -330.12511 -0.39515602 -0.28487952 -0.45226696 -0.44832159 -330.12511 0 1145200 -330.12511 -330.12511 0.0011929158 0.0018151772 0.00022661272 0.0015369574 -330.12511 0 1145300 -330.12511 -330.12511 2.5202769e-07 -8.277786e-07 4.5820565e-07 1.125656e-06 -330.12511 0 1145400 -330.12511 -330.12511 2.1930599e-08 1.7329169e-07 -2.5419875e-07 1.4669886e-07 -330.12511 0 1145460 -330.12511 -330.12511 1.7602016e-08 1.8427218e-08 1.4433415e-08 1.9945415e-08 -330.12511 0 Loop time of 0.633811 on 1 procs for 717 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 = -330.114640773 -330.125106337 -330.125106337 Force two-norm initial, final = 1.63965 4.13447e-11 Force max component initial, final = 1.57731 2.47155e-11 Final line search alpha, max atom move = 1 2.47155e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50586 | 0.50586 | 0.50586 | 0.0 | 79.81 Neigh | 0.047398 | 0.047398 | 0.047398 | 0.0 | 7.48 Comm | 0.020924 | 0.020924 | 0.020924 | 0.0 | 3.30 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.12 Other | | 0.05876 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 114 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 : 1145460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145460 -330.03147 -330.03147 430.08001 -17.327175 49.029681 1258.5375 -330.03147 0 1145500 -330.04103 -330.04103 -6.0856943 -13.262875 2.1055854 -7.0997931 -330.04103 0 1145600 -330.04138 -330.04138 2.4864665 -10.306381 6.6017953 11.163985 -330.04138 0 1145700 -330.04139 -330.04139 -1.6834192 -1.5292098 -0.10598109 -3.4150667 -330.04139 0 1145800 -330.04139 -330.04139 0.37317888 -0.21521795 0.85152569 0.48322889 -330.04139 0 1145900 -330.04139 -330.04139 0.025832984 0.020850204 0.041292857 0.01535589 -330.04139 0 1146000 -330.04139 -330.04139 0.0046939147 -0.0065415573 0.013324095 0.007299206 -330.04139 0 1146006 -330.04139 -330.04139 0.0026279651 0.0020190475 -0.0022312105 0.0080960583 -330.04139 0 Loop time of 0.468743 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031472943 -330.041394095 -330.041394095 Force two-norm initial, final = 1.62031 1.55405e-05 Force max component initial, final = 1.5604 1.00357e-05 Final line search alpha, max atom move = 1 1.00357e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36778 | 0.36778 | 0.36778 | 0.0 | 78.46 Neigh | 0.042561 | 0.042561 | 0.042561 | 0.0 | 9.08 Comm | 0.015497 | 0.015497 | 0.015497 | 0.0 | 3.31 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.12 Other | | 0.04221 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 104 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 : 1146006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146006 -329.95308 -329.95308 404.51265 -38.099244 53.22943 1198.4077 -329.95308 0 1146100 -329.9618 -329.9618 -2.7652611 1.1573518 -3.0498361 -6.4032989 -329.9618 0 1146200 -329.96182 -329.96182 -0.061362475 0.22691535 0.30891345 -0.71991623 -329.96182 0 1146300 -329.96182 -329.96182 -0.53398342 0.42124837 -1.2143537 -0.80884491 -329.96182 0 1146400 -329.96182 -329.96182 0.26905607 -0.37030601 0.25444096 0.92303327 -329.96182 0 1146500 -329.96182 -329.96182 -0.0084907184 -0.0080429286 -0.014089029 -0.0033401973 -329.96182 0 1146600 -329.96182 -329.96182 -2.6781376e-05 2.2393387e-05 -3.1002215e-05 -7.17353e-05 -329.96182 0 1146700 -329.96182 -329.96182 -6.1709706e-08 -4.5045872e-08 -6.5593904e-08 -7.4489343e-08 -329.96182 0 1146713 -329.96182 -329.96182 -2.8909712e-09 -3.0867495e-09 4.5930383e-08 -5.1516548e-08 -329.96182 0 Loop time of 0.611371 on 1 procs for 707 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 = -329.953082539 -329.961824453 -329.961824453 Force two-norm initial, final = 1.54246 8.97699e-11 Force max component initial, final = 1.48632 6.38816e-11 Final line search alpha, max atom move = 1 6.38816e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49987 | 0.49987 | 0.49987 | 0.0 | 81.76 Neigh | 0.033159 | 0.033159 | 0.033159 | 0.0 | 5.42 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 3.15 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.05823 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146713 -329.99034 -329.99034 -136.54819 -46.209337 31.122076 -394.5573 -329.99034 0 1146800 -329.99136 -329.99136 -2.5408267 -2.8947788 -4.4478852 -0.27981623 -329.99136 0 1146900 -329.99137 -329.99137 0.21511627 0.39991398 -0.066602706 0.31203755 -329.99137 0 1147000 -329.99137 -329.99137 0.028073235 0.0071430169 0.023146331 0.053930356 -329.99137 0 1147100 -329.99137 -329.99137 0.0025547742 0.0018770372 0.0031180493 0.0026692361 -329.99137 0 1147200 -329.99137 -329.99137 0.00020238661 0.00019698011 0.00011542087 0.00029475884 -329.99137 0 1147300 -329.99137 -329.99137 2.6848826e-06 1.9952625e-05 1.6614126e-05 -2.8512103e-05 -329.99137 0 1147400 -329.99137 -329.99137 1.2653832e-06 -5.1616542e-06 2.4940777e-05 -1.5982973e-05 -329.99137 0 1147500 -329.99137 -329.99137 -4.5914162e-09 -1.6366025e-08 1.563893e-08 -1.3047154e-08 -329.99137 0 1147580 -329.99137 -329.99137 4.2109173e-09 6.4950088e-09 -5.8815041e-09 1.2019247e-08 -329.99137 0 Loop time of 0.688526 on 1 procs for 867 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 = -329.99033569 -329.991366747 -329.991366747 Force two-norm initial, final = 0.510827 1.96559e-11 Force max component initial, final = 0.489506 1.49125e-11 Final line search alpha, max atom move = 1 1.49125e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58209 | 0.58209 | 0.58209 | 0.0 | 84.54 Neigh | 0.018509 | 0.018509 | 0.018509 | 0.0 | 2.69 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 3.03 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.12 Other | | 0.06603 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1147580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147580 -329.91333 -329.91333 358.83655 -52.286341 55.4615 1073.3345 -329.91333 0 1147600 -329.91983 -329.91983 -26.531193 -41.877131 0.43745068 -38.153897 -329.91983 0 1147700 -329.92025 -329.92025 -4.5088221 -0.46955343 -5.6864382 -7.3704745 -329.92025 0 1147800 -329.92026 -329.92026 -1.1649591 -2.2990203 0.71278507 -1.9086421 -329.92026 0 1147900 -329.92026 -329.92026 -1.0436381 -1.5646883 -1.6831326 0.11690651 -329.92026 0 1148000 -329.92026 -329.92026 0.33184293 0.47882203 0.095076144 0.42163061 -329.92026 0 1148100 -329.92026 -329.92026 0.030111093 0.046066888 0.011673431 0.032592961 -329.92026 0 1148200 -329.92026 -329.92026 0.19971004 0.13209892 0.1750432 0.29198799 -329.92026 0 1148278 -329.92026 -329.92026 0.036925725 0.042601633 0.021385542 0.046789998 -329.92026 0 Loop time of 0.606338 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 = -329.913330792 -329.920261238 -329.920261238 Force two-norm initial, final = 1.38214 0.000102962 Force max component initial, final = 1.33147 5.80338e-05 Final line search alpha, max atom move = 1 5.80338e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48013 | 0.48013 | 0.48013 | 0.0 | 79.19 Neigh | 0.050715 | 0.050715 | 0.050715 | 0.0 | 8.36 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 3.27 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.05485 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 133 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 : 1148278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148278 -329.85299 -329.85299 316.9442 -51.414733 51.536632 950.7107 -329.85299 0 1148300 -329.858 -329.858 -121.15112 -60.035802 -93.714895 -209.70266 -329.858 0 1148400 -329.85831 -329.85831 0.16142497 1.852729 -3.6455326 2.2770786 -329.85831 0 1148500 -329.85831 -329.85831 -0.065411318 -0.85924398 1.1395281 -0.47651809 -329.85831 0 1148600 -329.85831 -329.85831 -1.0470158 0.54745997 -1.6915331 -1.9969744 -329.85831 0 1148700 -329.85831 -329.85831 -0.054781112 -0.093465731 0.0045937764 -0.075471381 -329.85831 0 1148800 -329.85831 -329.85831 0.0057730225 -0.0042030831 0.0057612902 0.01576086 -329.85831 0 1148881 -329.85831 -329.85831 0.00065304076 0.00095919731 0.00042963261 0.00057029236 -329.85831 0 Loop time of 0.517635 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 = -329.852986558 -329.858311498 -329.858311498 Force two-norm initial, final = 1.2238 1.56789e-06 Force max component initial, final = 1.1797 1.19071e-06 Final line search alpha, max atom move = 1 1.19071e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41538 | 0.41538 | 0.41538 | 0.0 | 80.25 Neigh | 0.037734 | 0.037734 | 0.037734 | 0.0 | 7.29 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 3.20 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.04727 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1148881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148881 -329.80263 -329.80263 262.28695 -57.03549 42.387901 801.50844 -329.80263 0 1148900 -329.80605 -329.80605 12.878075 23.282747 12.578951 2.7725276 -329.80605 0 1149000 -329.80636 -329.80636 2.2425698 2.5061793 2.1052077 2.1163224 -329.80636 0 1149100 -329.80636 -329.80636 -1.6538357 -3.7389243 -1.1797651 -0.042817557 -329.80636 0 1149200 -329.80636 -329.80636 -0.090897456 -0.064254889 -0.06854902 -0.13988846 -329.80636 0 1149300 -329.80636 -329.80636 3.2713467e-05 -0.00022428585 5.5244256e-05 0.00026718199 -329.80636 0 1149400 -329.80636 -329.80636 1.9355641e-07 1.9809654e-06 7.8149026e-07 -2.1817865e-06 -329.80636 0 1149500 -329.80636 -329.80636 -1.0160108e-08 -2.1992319e-08 3.1291687e-08 -3.9779692e-08 -329.80636 0 1149529 -329.80636 -329.80636 -2.7052718e-09 -5.0016596e-08 1.9528987e-08 2.2371794e-08 -329.80636 0 Loop time of 0.554188 on 1 procs for 648 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 = -329.802627629 -329.806359819 -329.806359819 Force two-norm initial, final = 1.03213 7.39213e-11 Force max component initial, final = 0.994819 6.2101e-11 Final line search alpha, max atom move = 1 6.2101e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44954 | 0.44954 | 0.44954 | 0.0 | 81.12 Neigh | 0.034793 | 0.034793 | 0.034793 | 0.0 | 6.28 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 3.16 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.12 Other | | 0.05156 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1149529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149529 -329.76206 -329.76206 205.89569 -54.640307 32.224123 640.10325 -329.76206 0 1149600 -329.7644 -329.7644 4.6256431 0.019880733 15.940586 -2.0835374 -329.7644 0 1149700 -329.76442 -329.76442 -0.14315461 -0.043778529 -0.39569935 0.010014058 -329.76442 0 1149800 -329.76442 -329.76442 0.19561403 0.11346132 0.24223714 0.23114364 -329.76442 0 1149802 -329.76442 -329.76442 -0.00071553073 0.037509392 -0.044317215 0.0046612309 -329.76442 0 Loop time of 0.275263 on 1 procs for 273 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 = -329.762058045 -329.764422512 -329.764422512 Force two-norm initial, final = 0.824764 0.000114485 Force max component initial, final = 0.794662 5.50271e-05 Final line search alpha, max atom move = 1 5.50271e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20613 | 0.20613 | 0.20613 | 0.0 | 74.88 Neigh | 0.034449 | 0.034449 | 0.034449 | 0.0 | 12.51 Comm | 0.0094142 | 0.0094142 | 0.0094142 | 0.0 | 3.42 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.12 Other | | 0.0249 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1149802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149802 -329.73127 -329.73127 155.9927 -32.208262 23.300839 476.88551 -329.73127 0 1149900 -329.73258 -329.73258 -19.667382 -20.266543 -25.760857 -12.974746 -329.73258 0 1150000 -329.73259 -329.73259 0.069245702 0.17838633 -0.085373288 0.11472406 -329.73259 0 1150100 -329.73259 -329.73259 0.16479025 0.35548888 0.17267687 -0.033795015 -329.73259 0 1150200 -329.73259 -329.73259 0.25215855 0.18358643 0.24691402 0.3259752 -329.73259 0 1150300 -329.73259 -329.73259 -0.07847531 -0.13664582 -0.12456484 0.025784733 -329.73259 0 1150400 -329.73259 -329.73259 0.001738773 0.022952865 0.0042689709 -0.022005517 -329.73259 0 1150500 -329.73259 -329.73259 0.00023743303 0.001222171 0.00097191154 -0.0014817835 -329.73259 0 1150578 -329.73259 -329.73259 -1.4002685e-05 -1.1376211e-05 -2.1266395e-05 -9.3654486e-06 -329.73259 0 Loop time of 0.661429 on 1 procs for 776 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 = -329.731272671 -329.732588314 -329.732588314 Force two-norm initial, final = 0.613596 3.30046e-08 Force max component initial, final = 0.592138 2.64095e-08 Final line search alpha, max atom move = 1 2.64095e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54559 | 0.54559 | 0.54559 | 0.0 | 82.49 Neigh | 0.031588 | 0.031588 | 0.031588 | 0.0 | 4.78 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 3.11 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.12 Other | | 0.06275 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150578 -329.71081 -329.71081 109.53987 -0.051262235 15.409179 313.2617 -329.71081 0 1150600 -329.71136 -329.71136 -1.3308767 2.5406647 -0.91325216 -5.6200427 -329.71136 0 1150700 -329.71139 -329.71139 -0.22834836 -0.10785509 0.074477616 -0.65166759 -329.71139 0 1150800 -329.71139 -329.71139 -0.070700267 -0.17611186 -0.096165667 0.060176728 -329.71139 0 1150900 -329.71139 -329.71139 -0.0023024939 0.0069143258 -0.01853101 0.0047092028 -329.71139 0 1151000 -329.71139 -329.71139 0.0015702926 -0.0012905066 -0.0012699343 0.0072713188 -329.71139 0 1151100 -329.71139 -329.71139 -0.00012131381 -0.00015188978 -9.5761796e-05 -0.00011628985 -329.71139 0 1151200 -329.71139 -329.71139 3.4575163e-07 1.2786697e-07 6.4364853e-07 2.6573939e-07 -329.71139 0 1151267 -329.71139 -329.71139 -4.6045745e-08 -8.4882047e-08 -5.8540013e-08 5.2848254e-09 -329.71139 0 Loop time of 0.599143 on 1 procs for 689 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 = -329.710814719 -329.711393291 -329.711393291 Force two-norm initial, final = 0.402362 1.31521e-10 Force max component initial, final = 0.389022 1.05422e-10 Final line search alpha, max atom move = 1 1.05422e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50594 | 0.50594 | 0.50594 | 0.0 | 84.44 Neigh | 0.015129 | 0.015129 | 0.015129 | 0.0 | 2.53 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 3.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.13 Other | | 0.05921 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151267 -329.70141 -329.70141 54.649527 12.639731 7.2048938 144.10396 -329.70141 0 1151300 -329.70154 -329.70154 3.5661469 3.2557641 5.4185531 2.0241235 -329.70154 0 1151400 -329.70154 -329.70154 0.46727516 1.065191 0.64776959 -0.31113512 -329.70154 0 1151500 -329.70154 -329.70154 0.18125472 -0.50015359 0.42543095 0.61848681 -329.70154 0 1151600 -329.70154 -329.70154 0.375053 0.39800865 0.29391857 0.43323178 -329.70154 0 1151700 -329.70154 -329.70154 0.12553374 0.13008875 0.18290248 0.063609985 -329.70154 0 1151800 -329.70154 -329.70154 -0.0048248738 -0.0049912145 -0.00010239779 -0.0093810091 -329.70154 0 1151900 -329.70154 -329.70154 -0.00014948329 -0.00097271173 0.00014972309 0.00037453878 -329.70154 0 1152000 -329.70154 -329.70154 -0.00011334856 -3.192166e-05 -5.7791992e-05 -0.00025033204 -329.70154 0 1152100 -329.70154 -329.70154 -1.1917212e-08 -2.304786e-08 -3.5701833e-09 -9.1335926e-09 -329.70154 0 1152120 -329.70154 -329.70154 -1.0541802e-07 -5.7984728e-08 -9.3551334e-08 -1.6471799e-07 -329.70154 0 Loop time of 0.666843 on 1 procs for 853 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 = -329.701409342 -329.701543961 -329.701543961 Force two-norm initial, final = 0.186266 2.46705e-10 Force max component initial, final = 0.178972 2.04574e-10 Final line search alpha, max atom move = 1 2.04574e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57132 | 0.57132 | 0.57132 | 0.0 | 85.68 Neigh | 0.011416 | 0.011416 | 0.011416 | 0.0 | 1.71 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 2.92 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.12 Other | | 0.06362 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152120 -329.70339 -329.70339 -11.032748 -2.2845985 -1.4036244 -29.410021 -329.70339 0 1152200 -329.70341 -329.70341 0.90591721 1.8628822 0.40013273 0.45473673 -329.70341 0 1152300 -329.70341 -329.70341 0.383582 0.18933471 0.28835244 0.67305884 -329.70341 0 1152400 -329.70341 -329.70341 0.16254259 0.042987001 0.30156328 0.14307748 -329.70341 0 1152500 -329.70341 -329.70341 0.10289299 0.089201068 0.13525134 0.08422657 -329.70341 0 1152600 -329.70341 -329.70341 0.27274997 0.17620094 0.3682684 0.27378058 -329.70341 0 1152700 -329.70341 -329.70341 0.0075201236 -0.096204261 0.01884704 0.099917592 -329.70341 0 1152800 -329.70341 -329.70341 0.0003521981 0.004505818 -0.0065785981 0.0031293744 -329.70341 0 1152900 -329.70341 -329.70341 1.15435e-05 -0.00039337136 4.8141542e-05 0.00037986032 -329.70341 0 1153000 -329.70341 -329.70341 -2.7850767e-08 1.9162453e-07 -1.0436965e-07 -1.7080719e-07 -329.70341 0 1153100 -329.70341 -329.70341 -1.0278487e-08 -2.1438138e-08 -9.4206983e-09 2.3375189e-11 -329.70341 0 1153131 -329.70341 -329.70341 -4.1505085e-09 -2.0546981e-09 -5.9939705e-09 -4.402857e-09 -329.70341 0 Loop time of 0.84707 on 1 procs for 1011 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 = -329.703388102 -329.703407582 -329.703407582 Force two-norm initial, final = 0.0410265 9.85796e-12 Force max component initial, final = 0.0365281 7.44459e-12 Final line search alpha, max atom move = 1 7.44459e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73151 | 0.73151 | 0.73151 | 0.0 | 86.36 Neigh | 0.0056515 | 0.0056515 | 0.0056515 | 0.0 | 0.67 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 2.90 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.13 Other | | 0.08405 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1153131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153131 -329.71662 -329.71662 -71.685571 -10.90996 -9.3785196 -194.76823 -329.71662 0 1153200 -329.71686 -329.71686 2.7314878 3.1438883 4.1854985 0.86507673 -329.71686 0 1153300 -329.71686 -329.71686 -0.58812564 -2.2953662 -0.16259594 0.69358521 -329.71686 0 1153400 -329.71686 -329.71686 -0.59652359 -0.59564303 -0.22707658 -0.96685116 -329.71686 0 1153500 -329.71686 -329.71686 -1.2307802 -0.65414869 -1.3783442 -1.6598478 -329.71686 0 1153600 -329.71686 -329.71686 -0.0006778351 0.00099975445 -0.0005358789 -0.0024973809 -329.71686 0 1153631 -329.71686 -329.71686 0.00058909263 -1.6225535e-05 0.0093689118 -0.0075854084 -329.71686 0 Loop time of 0.410024 on 1 procs for 500 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.716615791 -329.716862042 -329.716862042 Force two-norm initial, final = 0.251061 1.50125e-05 Force max component initial, final = 0.241905 1.16355e-05 Final line search alpha, max atom move = 1 1.16355e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34752 | 0.34752 | 0.34752 | 0.0 | 84.76 Neigh | 0.0096583 | 0.0096583 | 0.0096583 | 0.0 | 2.36 Comm | 0.012248 | 0.012248 | 0.012248 | 0.0 | 2.99 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.12 Other | | 0.04002 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1153631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153631 -329.74057 -329.74057 -117.13648 9.3128357 -15.994241 -344.72803 -329.74057 0 1153700 -329.74131 -329.74131 -4.6806903 -8.4458952 -0.41553336 -5.1806422 -329.74131 0 1153800 -329.74132 -329.74132 -0.2521191 -0.17911904 -0.38466088 -0.19257737 -329.74132 0 1153900 -329.74132 -329.74132 -0.52354976 0.18498872 -0.73510549 -1.0205325 -329.74132 0 1154000 -329.74132 -329.74132 0.0017475843 0.0008635619 0.0027054864 0.0016737046 -329.74132 0 1154100 -329.74132 -329.74132 1.416505e-05 -1.2581618e-05 4.1772644e-05 1.3304124e-05 -329.74132 0 1154200 -329.74132 -329.74132 1.1529233e-07 -1.0398547e-09 1.9224466e-07 1.5467217e-07 -329.74132 0 1154240 -329.74132 -329.74132 6.1614119e-09 1.9590613e-08 7.5613383e-09 -8.6677153e-09 -329.74132 0 Loop time of 0.493654 on 1 procs for 609 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.740565019 -329.741320919 -329.741320919 Force two-norm initial, final = 0.443254 2.92316e-11 Force max component initial, final = 0.428129 2.4327e-11 Final line search alpha, max atom move = 1 2.4327e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40781 | 0.40781 | 0.40781 | 0.0 | 82.61 Neigh | 0.024287 | 0.024287 | 0.024287 | 0.0 | 4.92 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 3.10 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.12 Other | | 0.04556 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1154240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154240 -329.77454 -329.77454 -156.77533 37.704466 -22.127764 -485.90269 -329.77454 0 1154300 -329.77603 -329.77603 11.587028 16.681583 -4.7171372 22.79664 -329.77603 0 1154400 -329.77606 -329.77606 0.85010075 0.60990656 1.1003703 0.84002544 -329.77606 0 1154500 -329.77606 -329.77606 0.55191792 0.62363126 0.26837853 0.76374398 -329.77606 0 1154600 -329.77606 -329.77606 0.045590423 0.15738653 0.040601518 -0.061216777 -329.77606 0 1154700 -329.77606 -329.77606 0.0004417582 -0.0018360729 -0.0030086442 0.0061699917 -329.77606 0 1154800 -329.77606 -329.77606 6.1500715e-05 0.00037737231 0.00045167611 -0.00064454627 -329.77606 0 1154862 -329.77606 -329.77606 3.5576611e-06 6.7635126e-06 1.1858323e-05 -7.9488528e-06 -329.77606 0 Loop time of 0.546409 on 1 procs for 622 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 = -329.774540923 -329.776063163 -329.776063163 Force two-norm initial, final = 0.626033 2.15997e-08 Force max component initial, final = 0.603395 1.47236e-08 Final line search alpha, max atom move = 1 1.47236e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43923 | 0.43923 | 0.43923 | 0.0 | 80.39 Neigh | 0.039026 | 0.039026 | 0.039026 | 0.0 | 7.14 Comm | 0.017355 | 0.017355 | 0.017355 | 0.0 | 3.18 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.10 Other | | 0.05009 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154862 -329.81824 -329.81824 -202.32312 48.681837 -29.236824 -626.41438 -329.81824 0 1154900 -329.82073 -329.82073 -2.2567629 7.920748 -8.2620863 -6.4289503 -329.82073 0 1155000 -329.82082 -329.82082 4.2068482 2.8614114 3.539241 6.2198922 -329.82082 0 1155100 -329.82083 -329.82083 -0.33224593 0.12217449 -0.66134884 -0.45756345 -329.82083 0 1155200 -329.82083 -329.82083 -0.23425265 -0.45107696 -0.17772343 -0.073957557 -329.82083 0 1155300 -329.82083 -329.82083 -0.0077103022 -0.0084644538 -0.0054085163 -0.0092579366 -329.82083 0 1155400 -329.82083 -329.82083 -0.0048273919 -0.0072668658 -0.0024433523 -0.0047719577 -329.82083 0 1155462 -329.82083 -329.82083 0.00022806606 -0.000172565 0.00014821913 0.00070854405 -329.82083 0 Loop time of 0.533063 on 1 procs for 600 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 = -329.81824462 -329.820825251 -329.820825251 Force two-norm initial, final = 0.80679 9.77504e-07 Force max component initial, final = 0.777772 8.79824e-07 Final line search alpha, max atom move = 1 8.79824e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43924 | 0.43924 | 0.43924 | 0.0 | 82.40 Neigh | 0.026498 | 0.026498 | 0.026498 | 0.0 | 4.97 Comm | 0.016371 | 0.016371 | 0.016371 | 0.0 | 3.07 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.11 Other | | 0.05023 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1155462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155462 -329.87198 -329.87198 -254.12592 40.660972 -37.7213 -765.31742 -329.87198 0 1155500 -329.8758 -329.8758 3.013236 12.138227 5.1363389 -8.2348577 -329.8758 0 1155600 -329.87592 -329.87592 -1.0720301 -3.1122338 -6.8457499 6.7418934 -329.87592 0 1155700 -329.87592 -329.87592 -0.5970754 -0.85911472 -1.4198635 0.48775205 -329.87592 0 1155800 -329.87592 -329.87592 -0.50661313 -0.23080246 -0.47878193 -0.81025499 -329.87592 0 1155900 -329.87592 -329.87592 -0.13575761 0.25565412 -0.17775355 -0.48517341 -329.87592 0 1156000 -329.87592 -329.87592 -0.016466797 -0.045841842 -0.060894434 0.057335883 -329.87592 0 1156100 -329.87592 -329.87592 0.015664199 0.0062461076 0.022211198 0.01853529 -329.87592 0 1156200 -329.87592 -329.87592 -0.00078050507 -1.5284528e-05 -0.00081793781 -0.0015082929 -329.87592 0 1156300 -329.87592 -329.87592 -1.3568002e-08 -6.6256072e-08 3.0128013e-08 -4.5759457e-09 -329.87592 0 1156400 -329.87592 -329.87592 -5.0162142e-09 -5.4460742e-09 4.3173762e-10 -1.0034306e-08 -329.87592 0 1156411 -329.87592 -329.87592 1.0372126e-09 -5.8073045e-09 6.3161523e-09 2.6027901e-09 -329.87592 0 Loop time of 0.806214 on 1 procs for 949 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.871983901 -329.875924391 -329.875924391 Force two-norm initial, final = 0.983959 1.13315e-11 Force max component initial, final = 0.950059 7.83899e-12 Final line search alpha, max atom move = 1 7.83899e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6682 | 0.6682 | 0.6682 | 0.0 | 82.88 Neigh | 0.035891 | 0.035891 | 0.035891 | 0.0 | 4.45 Comm | 0.024694 | 0.024694 | 0.024694 | 0.0 | 3.06 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.11 Other | | 0.0763 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156411 -329.93617 -329.93617 -301.32675 30.877302 -45.063571 -889.79397 -329.93617 0 1156500 -329.94158 -329.94158 -2.4116126 -12.20128 -5.4092342 10.375676 -329.94158 0 1156600 -329.94164 -329.94164 0.036733451 -0.063149933 -0.076831916 0.2501822 -329.94164 0 1156700 -329.94164 -329.94164 0.5858849 0.4013693 0.37061982 0.98566559 -329.94164 0 1156800 -329.94164 -329.94164 6.2834243e-05 0.00026775133 -0.0007645858 0.0006853372 -329.94164 0 1156900 -329.94164 -329.94164 1.7877097e-06 -3.092378e-05 -1.467247e-05 5.0959378e-05 -329.94164 0 1157000 -329.94164 -329.94164 1.2984359e-06 7.9279696e-07 1.8105265e-06 1.2919843e-06 -329.94164 0 1157100 -329.94164 -329.94164 -2.2180383e-08 -1.6417491e-08 -8.9506232e-09 -4.1173035e-08 -329.94164 0 1157118 -329.94164 -329.94164 -3.5581421e-09 -2.8755058e-08 -2.5246578e-08 4.332721e-08 -329.94164 0 Loop time of 0.613249 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.936168721 -329.941640742 -329.941640742 Force two-norm initial, final = 1.14309 7.21842e-11 Force max component initial, final = 1.10432 5.37806e-11 Final line search alpha, max atom move = 1 5.37806e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49578 | 0.49578 | 0.49578 | 0.0 | 80.85 Neigh | 0.041019 | 0.041019 | 0.041019 | 0.0 | 6.69 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 3.16 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.12 Other | | 0.05621 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1157118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157118 -330.01014 -330.01014 -331.29094 33.221032 -47.700531 -979.39333 -330.01014 0 1157200 -330.01695 -330.01695 -8.7245984 -15.380246 4.1140884 -14.907638 -330.01695 0 1157300 -330.01701 -330.01701 -5.2399752 -6.7851515 1.7287054 -10.66348 -330.01701 0 1157400 -330.01701 -330.01701 0.18230639 0.23394706 0.49450614 -0.18153402 -330.01701 0 1157500 -330.01701 -330.01701 0.079447834 0.10058854 0.17303957 -0.035284609 -330.01701 0 1157600 -330.01701 -330.01701 -0.052716286 -0.12573751 -0.068201707 0.035790363 -330.01701 0 1157700 -330.01701 -330.01701 -0.00020747243 0.0029614397 -0.0018283553 -0.0017555017 -330.01701 0 1157752 -330.01701 -330.01701 0.00033323449 0.00045012975 0.0016765051 -0.0011269314 -330.01701 0 Loop time of 0.553854 on 1 procs for 634 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 = -330.010135507 -330.017012161 -330.017012161 Force two-norm initial, final = 1.25871 6.81769e-06 Force max component initial, final = 1.21518 2.07951e-06 Final line search alpha, max atom move = 1 2.07951e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44377 | 0.44377 | 0.44377 | 0.0 | 80.12 Neigh | 0.041461 | 0.041461 | 0.041461 | 0.0 | 7.49 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 3.16 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.11 Other | | 0.05042 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1157752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157752 -330.09111 -330.09111 -342.79074 37.951863 -46.324891 -1019.9992 -330.09111 0 1157800 -330.09869 -330.09869 -68.830072 -66.391082 -118.92341 -21.175722 -330.09869 0 1157900 -330.09897 -330.09897 -0.17482288 -0.25060329 -0.60088754 0.32702221 -330.09897 0 1158000 -330.09897 -330.09897 0.71927688 0.48329083 1.6739395 0.00060036426 -330.09897 0 1158100 -330.09897 -330.09897 0.25836596 0.19192922 0.5532148 0.029953853 -330.09897 0 1158200 -330.09897 -330.09897 0.2316518 0.33675416 0.095796304 0.26240495 -330.09897 0 1158300 -330.09897 -330.09897 0.2527415 0.086716067 0.46754779 0.20396065 -330.09897 0 1158400 -330.09897 -330.09897 0.098659422 -0.086985307 0.19882873 0.18413485 -330.09897 0 1158500 -330.09897 -330.09897 -0.081503135 -0.08619406 -0.09606256 -0.062252785 -330.09897 0 1158600 -330.09897 -330.09897 1.7466437e-06 -2.6012227e-05 2.4412954e-05 6.8392046e-06 -330.09897 0 1158700 -330.09897 -330.09897 -2.5061699e-08 -6.3249839e-08 -6.623025e-08 5.4294992e-08 -330.09897 0 1158764 -330.09897 -330.09897 1.2082445e-09 1.1556121e-09 1.5464307e-09 9.226906e-10 -330.09897 0 Loop time of 0.865146 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.091113563 -330.098974464 -330.098974464 Force two-norm initial, final = 1.31259 6.0428e-12 Force max component initial, final = 1.26518 1.9176e-12 Final line search alpha, max atom move = 1 1.9176e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71325 | 0.71325 | 0.71325 | 0.0 | 82.44 Neigh | 0.043363 | 0.043363 | 0.043363 | 0.0 | 5.01 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 3.06 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.12 Other | | 0.08079 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158764 -330.1743 -330.1743 -343.16816 24.672872 -44.194257 -1009.9831 -330.1743 0 1158800 -330.18219 -330.18219 -27.432008 -38.552672 -17.345554 -26.397797 -330.18219 0 1158900 -330.18253 -330.18253 0.37081249 0.82374854 2.3641517 -2.0754627 -330.18253 0 1159000 -330.18255 -330.18255 0.61850499 0.78685763 1.1050717 -0.03641436 -330.18255 0 1159071 -330.18255 -330.18255 -0.035115186 -0.03024892 -0.032544446 -0.042552193 -330.18255 0 Loop time of 0.282268 on 1 procs for 307 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 = -330.17430106 -330.182554656 -330.182554656 Force two-norm initial, final = 1.30153 0.000131185 Force max component initial, final = 1.25237 5.27768e-05 Final line search alpha, max atom move = 1 5.27768e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2122 | 0.2122 | 0.2122 | 0.0 | 75.18 Neigh | 0.036507 | 0.036507 | 0.036507 | 0.0 | 12.93 Comm | 0.0095835 | 0.0095835 | 0.0095835 | 0.0 | 3.40 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.11 Other | | 0.02359 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1159071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159071 -330.25359 -330.25359 -333.31556 -12.262202 -40.731678 -946.95281 -330.25359 0 1159100 -330.26106 -330.26106 12.786467 31.159251 -22.352764 29.552913 -330.26106 0 1159200 -330.26144 -330.26144 -0.72594357 -1.0242632 0.96012494 -2.1136924 -330.26144 0 1159300 -330.26146 -330.26146 -1.0520125 -0.31924145 -2.2606964 -0.57609981 -330.26146 0 1159400 -330.26146 -330.26146 -0.090461994 0.092120824 0.21316139 -0.57666819 -330.26146 0 1159500 -330.26146 -330.26146 -0.0027390443 -0.021427413 -0.058671845 0.071882125 -330.26146 0 1159600 -330.26146 -330.26146 0.00021452382 0.0002235564 0.00017448571 0.00024552936 -330.26146 0 1159700 -330.26146 -330.26146 2.1527951e-06 1.0518218e-05 -3.3226961e-06 -7.3713684e-07 -330.26146 0 1159752 -330.26146 -330.26146 -3.203553e-06 2.8572939e-06 -1.2756088e-06 -1.1192344e-05 -330.26146 0 Loop time of 0.583199 on 1 procs for 681 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.253587694 -330.261456373 -330.261456373 Force two-norm initial, final = 1.22225 1.44375e-08 Force max component initial, final = 1.17387 1.38776e-08 Final line search alpha, max atom move = 1 1.38776e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46254 | 0.46254 | 0.46254 | 0.0 | 79.31 Neigh | 0.049657 | 0.049657 | 0.049657 | 0.0 | 8.51 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 3.20 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.11 Other | | 0.05155 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 119 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 : 1159752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159752 -330.32199 -330.32199 -301.56715 -60.804226 -30.667845 -813.22939 -330.32199 0 1159800 -330.32813 -330.32813 40.665534 35.16114 24.084256 62.751207 -330.32813 0 1159900 -330.3284 -330.3284 -0.74084124 -4.3170878 1.996595 0.097969042 -330.3284 0 1160000 -330.3284 -330.3284 0.40165532 0.83671009 0.14941205 0.21884383 -330.3284 0 1160100 -330.3284 -330.3284 0.66388734 0.31173153 0.79611329 0.88381721 -330.3284 0 1160200 -330.3284 -330.3284 -0.0092625959 -0.021431592 -0.048703541 0.042347346 -330.3284 0 1160300 -330.3284 -330.3284 -0.0030007338 0.0069719715 -0.0089363113 -0.0070378616 -330.3284 0 1160400 -330.3284 -330.3284 0.0053653081 0.0021692724 0.0081402701 0.0057863817 -330.3284 0 1160500 -330.3284 -330.3284 0.0001678672 0.00011731948 0.00021567267 0.00017060946 -330.3284 0 1160600 -330.3284 -330.3284 -1.7431267e-08 -3.0689122e-08 -1.5026852e-08 -6.5778277e-09 -330.3284 0 1160668 -330.3284 -330.3284 -3.7661469e-08 -3.7006883e-08 -3.1436871e-08 -4.4540653e-08 -330.3284 0 Loop time of 0.803537 on 1 procs for 916 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 = -330.321994146 -330.3284017 -330.3284017 Force two-norm initial, final = 1.05374 8.2128e-11 Force max component initial, final = 1.00781 5.52095e-11 Final line search alpha, max atom move = 1 5.52095e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65001 | 0.65001 | 0.65001 | 0.0 | 80.89 Neigh | 0.053517 | 0.053517 | 0.053517 | 0.0 | 6.66 Comm | 0.025234 | 0.025234 | 0.025234 | 0.0 | 3.14 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.12 Other | | 0.07365 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 128 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 : 1160668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160668 -330.37207 -330.37207 -225.53291 -95.778704 -6.1260257 -574.69399 -330.37207 0 1160700 -330.37558 -330.37558 -40.796168 23.071212 6.7585839 -152.2183 -330.37558 0 1160800 -330.37576 -330.37576 -5.4700866 -2.1842398 -4.8253709 -9.4006489 -330.37576 0 1160900 -330.37577 -330.37577 -0.9528599 -0.86665979 -1.8332778 -0.15864207 -330.37577 0 1161000 -330.37577 -330.37577 -0.82892183 -0.21323395 -0.29666229 -1.9768692 -330.37577 0 1161100 -330.37577 -330.37577 -0.31353376 -0.34838665 -0.15685223 -0.43536239 -330.37577 0 1161200 -330.37577 -330.37577 -0.029664704 -0.038433097 -0.032046714 -0.0185143 -330.37577 0 1161235 -330.37577 -330.37577 -0.007879912 -0.0077036299 -0.0049088927 -0.011027213 -330.37577 0 Loop time of 0.499942 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 = -330.372065601 -330.375770577 -330.375770577 Force two-norm initial, final = 0.753261 2.48768e-05 Force max component initial, final = 0.712013 1.36642e-05 Final line search alpha, max atom move = 1 1.36642e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39979 | 0.39979 | 0.39979 | 0.0 | 79.97 Neigh | 0.038201 | 0.038201 | 0.038201 | 0.0 | 7.64 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 3.21 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.11 Other | | 0.04523 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161235 -330.39752 -330.39752 -92.491241 -95.162733 37.535975 -219.84697 -330.39752 0 1161300 -330.39826 -330.39826 -3.6678163 16.088444 5.007998 -32.099891 -330.39826 0 1161400 -330.39828 -330.39828 -0.56942426 -2.1842562 -1.9794399 2.4554233 -330.39828 0 1161500 -330.39828 -330.39828 -0.69560893 -0.59804148 -0.69701504 -0.79177027 -330.39828 0 1161600 -330.39828 -330.39828 0.12251822 0.10547515 0.10943625 0.15264326 -330.39828 0 1161700 -330.39828 -330.39828 0.12140122 0.052540661 0.100001 0.211662 -330.39828 0 1161800 -330.39828 -330.39828 0.12636061 0.20817525 0.089832239 0.081074328 -330.39828 0 1161900 -330.39828 -330.39828 0.049953612 0.052770558 0.077735959 0.01935432 -330.39828 0 1162000 -330.39828 -330.39828 -0.050706227 -0.020139681 -0.074981282 -0.056997718 -330.39828 0 1162100 -330.39828 -330.39828 -0.00020276793 0.00032863711 0.00054312996 -0.0014800709 -330.39828 0 1162200 -330.39828 -330.39828 -1.2111615e-05 2.862748e-05 1.1480448e-05 -7.6442773e-05 -330.39828 0 1162300 -330.39828 -330.39828 2.6934394e-07 1.8752639e-06 4.6145119e-06 -5.681744e-06 -330.39828 0 1162368 -330.39828 -330.39828 -9.7809913e-09 -9.481927e-09 -1.1095635e-08 -8.765412e-09 -330.39828 0 Loop time of 0.956107 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.397518654 -330.398279657 -330.398279657 Force two-norm initial, final = 0.31502 2.53805e-11 Force max component initial, final = 0.272318 1.37413e-11 Final line search alpha, max atom move = 1 1.37413e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80726 | 0.80726 | 0.80726 | 0.0 | 84.43 Neigh | 0.028146 | 0.028146 | 0.028146 | 0.0 | 2.94 Comm | 0.028518 | 0.028518 | 0.028518 | 0.0 | 2.98 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.13 Other | | 0.09073 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1162368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162368 -330.39465 -330.39465 91.975694 -71.931204 107.04997 240.80832 -330.39465 0 1162400 -330.39522 -330.39522 11.96758 1.5290468 27.709935 6.663757 -330.39522 0 1162500 -330.39525 -330.39525 -4.6054031 -6.2419876 -2.8730422 -4.7011794 -330.39525 0 1162600 -330.39525 -330.39525 0.93580173 -0.12442187 1.9694065 0.96242051 -330.39525 0 1162700 -330.39525 -330.39525 0.042474511 -0.0033839186 0.039941113 0.090866339 -330.39525 0 1162800 -330.39525 -330.39525 0.034548079 -0.098870711 0.049226242 0.15328871 -330.39525 0 1162900 -330.39525 -330.39525 0.010649353 -0.0016148571 0.074226326 -0.040663409 -330.39525 0 1163000 -330.39525 -330.39525 0.00054088805 -0.0026667069 0.0026604813 0.0016288897 -330.39525 0 1163100 -330.39525 -330.39525 -6.2868204e-07 -2.6233879e-05 2.2191588e-05 2.156245e-06 -330.39525 0 1163200 -330.39525 -330.39525 -3.0143039e-08 -3.7052244e-08 -2.6413036e-08 -2.6963838e-08 -330.39525 0 1163271 -330.39525 -330.39525 2.4252894e-09 1.7038932e-09 -2.5110152e-09 8.0829902e-09 -330.39525 0 Loop time of 0.756229 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.394652299 -330.395253937 -330.395253937 Force two-norm initial, final = 0.351467 1.16493e-11 Force max component initial, final = 0.298254 1.00106e-11 Final line search alpha, max atom move = 1 1.00106e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64399 | 0.64399 | 0.64399 | 0.0 | 85.16 Neigh | 0.016176 | 0.016176 | 0.016176 | 0.0 | 2.14 Comm | 0.022142 | 0.022142 | 0.022142 | 0.0 | 2.93 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.12 Other | | 0.07283 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1163271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163271 -330.36688 -330.36688 209.51593 -86.446308 157.36495 557.62915 -330.36688 0 1163300 -330.36922 -330.36922 9.9064583 -6.3472155 -33.459934 69.526524 -330.36922 0 1163400 -330.36935 -330.36935 -0.84439198 -3.9756138 1.9949633 -0.55252551 -330.36935 0 1163500 -330.36935 -330.36935 1.2045831 1.7096003 1.077441 0.82670799 -330.36935 0 1163600 -330.36935 -330.36935 -0.16695684 -0.50877131 0.30681517 -0.29891438 -330.36935 0 1163700 -330.36935 -330.36935 -0.02417917 0.065711857 -0.0065265659 -0.1317228 -330.36935 0 1163800 -330.36935 -330.36935 -0.016492753 -0.056322102 -0.065753878 0.072597723 -330.36935 0 1163900 -330.36935 -330.36935 -0.0065119571 -0.030510465 -0.016411663 0.027386257 -330.36935 0 1164000 -330.36935 -330.36935 -0.00070103794 0.020818242 -0.009562808 -0.013358548 -330.36935 0 1164100 -330.36935 -330.36935 7.1083315e-05 -7.0277483e-05 -2.8078512e-05 0.00031160594 -330.36935 0 1164200 -330.36935 -330.36935 1.7177178e-09 2.3553839e-09 -6.2991566e-09 9.0969262e-09 -330.36935 0 1164207 -330.36935 -330.36935 -6.2822148e-11 6.6038172e-11 3.2100489e-09 -3.4645535e-09 -330.36935 0 Loop time of 0.774212 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366882314 -330.369348632 -330.369348632 Force two-norm initial, final = 0.753546 3.40573e-11 Force max component initial, final = 0.690703 7.7602e-12 Final line search alpha, max atom move = 1 7.7602e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64662 | 0.64662 | 0.64662 | 0.0 | 83.52 Neigh | 0.029758 | 0.029758 | 0.029758 | 0.0 | 3.84 Comm | 0.023645 | 0.023645 | 0.023645 | 0.0 | 3.05 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.12 Other | | 0.07305 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 1164207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164207 -330.3231 -330.3231 257.6623 -114.54873 176.2231 711.31251 -330.3231 0 1164300 -330.32686 -330.32686 -0.3878613 5.0590464 -4.9129613 -1.309669 -330.32686 0 1164400 -330.32689 -330.32689 -0.71927082 -1.6210068 0.086296471 -0.62310214 -330.32689 0 1164500 -330.32689 -330.32689 -1.2272086 -1.7426094 -1.4222414 -0.51677519 -330.32689 0 1164600 -330.32689 -330.32689 -0.10713823 -0.21187096 0.24352376 -0.35306749 -330.32689 0 1164700 -330.32689 -330.32689 -0.1373843 -0.037042564 -0.23537437 -0.13973596 -330.32689 0 1164800 -330.32689 -330.32689 -0.015055899 -0.0032295678 -0.035198415 -0.0067397151 -330.32689 0 1164900 -330.32689 -330.32689 -0.0050450759 -0.014753512 0.0063931145 -0.0067748299 -330.32689 0 1165000 -330.32689 -330.32689 -5.5053274e-06 -3.9354677e-05 -1.1347234e-05 3.4185928e-05 -330.32689 0 1165100 -330.32689 -330.32689 3.2899553e-09 -3.6498262e-08 3.1937311e-08 1.4430817e-08 -330.32689 0 1165151 -330.32689 -330.32689 1.7338782e-09 -2.959742e-09 6.1638336e-09 1.9975429e-09 -330.32689 0 Loop time of 0.767169 on 1 procs for 944 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323099123 -330.32688878 -330.32688878 Force two-norm initial, final = 0.954607 1.0012e-11 Force max component initial, final = 0.88119 7.63632e-12 Final line search alpha, max atom move = 1 7.63632e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64203 | 0.64203 | 0.64203 | 0.0 | 83.69 Neigh | 0.028828 | 0.028828 | 0.028828 | 0.0 | 3.76 Comm | 0.023267 | 0.023267 | 0.023267 | 0.0 | 3.03 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.11 Other | | 0.07198 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 1165151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165151 -330.27074 -330.27074 269.54643 -133.12334 175.7816 765.98104 -330.27074 0 1165200 -330.27491 -330.27491 -21.400714 -41.355794 -5.7242204 -17.122128 -330.27491 0 1165300 -330.27498 -330.27498 -0.25344958 -0.39857521 -0.44105762 0.079284084 -330.27498 0 1165400 -330.27498 -330.27498 -0.30124964 -0.62369062 -0.27154887 -0.0085094322 -330.27498 0 1165500 -330.27498 -330.27498 -0.29350918 -0.30371238 0.043077558 -0.61989271 -330.27498 0 1165600 -330.27498 -330.27498 -0.0057253762 0.0085872934 -0.036587154 0.010823732 -330.27498 0 1165696 -330.27498 -330.27498 -1.805941e-05 0.00076598722 -0.00066241493 -0.00015775052 -330.27498 0 Loop time of 0.469533 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270744809 -330.274979819 -330.274979819 Force two-norm initial, final = 1.02578 1.29248e-06 Force max component initial, final = 0.949078 9.49527e-07 Final line search alpha, max atom move = 1 9.49527e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37762 | 0.37762 | 0.37762 | 0.0 | 80.43 Neigh | 0.033472 | 0.033472 | 0.033472 | 0.0 | 7.13 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 3.15 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.11 Other | | 0.04305 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 1165696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165696 -330.21586 -330.21586 261.82261 -133.22315 164.12525 754.56573 -330.21586 0 1165700 -330.2168 -330.2168 -240.74115 -393.67304 -647.86066 319.31025 -330.2168 0 1165800 -330.21985 -330.21985 12.059498 9.7719847 12.104358 14.302152 -330.21985 0 1165900 -330.21985 -330.21985 0.44356751 0.54916907 0.42042901 0.36110444 -330.21985 0 1166000 -330.21985 -330.21985 -0.01318316 -0.0088852209 -0.053443269 0.022779009 -330.21985 0 1166100 -330.21985 -330.21985 -0.00045966843 -0.0059105715 0.0058102838 -0.0012787175 -330.21985 0 1166200 -330.21985 -330.21985 -3.5281406e-07 5.774215e-06 8.9523098e-06 -1.5784967e-05 -330.21985 0 1166300 -330.21985 -330.21985 3.2999136e-06 3.8172019e-06 3.2624497e-06 2.8200893e-06 -330.21985 0 1166331 -330.21985 -330.21985 4.5829456e-07 1.291956e-07 9.2102869e-07 3.246594e-07 -330.21985 0 Loop time of 0.552962 on 1 procs for 635 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 = -330.215857669 -330.219850372 -330.219850372 Force two-norm initial, final = 1.00812 1.22584e-09 Force max component initial, final = 0.935102 1.1415e-09 Final line search alpha, max atom move = 1 1.1415e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45554 | 0.45554 | 0.45554 | 0.0 | 82.38 Neigh | 0.027143 | 0.027143 | 0.027143 | 0.0 | 4.91 Comm | 0.01713 | 0.01713 | 0.01713 | 0.0 | 3.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.12 Other | | 0.05235 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1166331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166331 -330.16321 -330.16321 243.73991 -112.06477 146.63928 696.64523 -330.16321 0 1166400 -330.16652 -330.16652 1.3064238 5.0833536 0.68082742 -1.8449097 -330.16652 0 1166500 -330.16654 -330.16654 3.3908402 4.1162331 0.050044868 6.0062427 -330.16654 0 1166600 -330.16654 -330.16654 0.71685709 0.81753048 0.97033886 0.36270193 -330.16654 0 1166700 -330.16654 -330.16654 -0.0041609718 -0.040267139 0.063858009 -0.036073785 -330.16654 0 1166800 -330.16654 -330.16654 0.00019099105 0.00012745727 0.0001608518 0.00028466407 -330.16654 0 1166900 -330.16654 -330.16654 3.9081729e-07 -6.3543758e-06 3.8029758e-06 3.7238518e-06 -330.16654 0 1167000 -330.16654 -330.16654 8.1374801e-07 2.0203657e-07 -3.4049512e-07 2.5797026e-06 -330.16654 0 1167009 -330.16654 -330.16654 -1.2722551e-07 -2.3681466e-07 -1.4845792e-07 3.5960383e-09 -330.16654 0 Loop time of 0.624545 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163212359 -330.166543633 -330.166543633 Force two-norm initial, final = 0.926934 3.72029e-10 Force max component initial, final = 0.863479 2.93636e-10 Final line search alpha, max atom move = 1 2.93636e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51602 | 0.51602 | 0.51602 | 0.0 | 82.62 Neigh | 0.027214 | 0.027214 | 0.027214 | 0.0 | 4.36 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 3.09 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.06112 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1167009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167009 -330.11647 -330.11647 217.73484 -76.791677 125.16427 604.83193 -330.11647 0 1167100 -330.11895 -330.11895 -1.1933894 -15.561554 9.5666986 2.4146877 -330.11895 0 1167200 -330.11895 -330.11895 -0.032781622 -0.66667384 -0.038554998 0.60688397 -330.11895 0 1167300 -330.11895 -330.11895 -0.13084257 -0.011581206 0.47420816 -0.85515467 -330.11895 0 1167400 -330.11895 -330.11895 -0.2366222 -0.5341313 -0.091832829 -0.083902468 -330.11895 0 1167500 -330.11895 -330.11895 -0.0036605997 0.00025197928 0.012468755 -0.023702534 -330.11895 0 1167600 -330.11895 -330.11895 -0.00067597561 0.0022677766 -0.0031166884 -0.001179015 -330.11895 0 1167700 -330.11895 -330.11895 -0.00075291021 -0.0011012735 -0.0014305661 0.00027310892 -330.11895 0 1167800 -330.11895 -330.11895 -3.9343602e-08 9.4231212e-07 1.1055942e-06 -2.1659371e-06 -330.11895 0 1167900 -330.11895 -330.11895 1.0317488e-08 8.5121995e-08 -2.3564012e-08 -3.0605519e-08 -330.11895 0 1167963 -330.11895 -330.11895 -5.1531994e-09 -3.6500413e-09 -2.8084744e-09 -9.0010826e-09 -330.11895 0 Loop time of 0.799097 on 1 procs for 954 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 = -330.116474784 -330.118951969 -330.118951969 Force two-norm initial, final = 0.800479 1.75933e-11 Force max component initial, final = 0.749808 1.11575e-11 Final line search alpha, max atom move = 1 1.11575e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68155 | 0.68155 | 0.68155 | 0.0 | 85.29 Neigh | 0.014512 | 0.014512 | 0.014512 | 0.0 | 1.82 Comm | 0.023499 | 0.023499 | 0.023499 | 0.0 | 2.94 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.12 Other | | 0.0784 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1167963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167963 -330.07815 -330.07815 181.53281 -42.165618 98.913758 487.85028 -330.07815 0 1168000 -330.0797 -330.0797 -15.035524 -19.091173 -2.374598 -23.640801 -330.0797 0 1168100 -330.07975 -330.07975 1.5998211 1.3828639 0.12316218 3.2934372 -330.07975 0 1168200 -330.07975 -330.07975 0.56782052 -0.95581524 1.4431909 1.2160859 -330.07975 0 1168300 -330.07975 -330.07975 0.076909026 -0.011181321 0.24460161 -0.0026932141 -330.07975 0 1168400 -330.07975 -330.07975 1.5886896e-05 -0.00013423768 -8.7347459e-05 0.00026924583 -330.07975 0 1168500 -330.07975 -330.07975 -5.3155924e-07 8.9288511e-06 -7.8578719e-06 -2.6656569e-06 -330.07975 0 1168600 -330.07975 -330.07975 -4.6082162e-07 -6.2367033e-07 -4.3231251e-07 -3.2648203e-07 -330.07975 0 1168700 -330.07975 -330.07975 -6.923746e-09 -7.6540246e-09 -6.9631862e-09 -6.1540271e-09 -330.07975 0 1168720 -330.07975 -330.07975 -8.1675435e-09 -1.0049213e-08 -8.8309823e-09 -5.6224355e-09 -330.07975 0 Loop time of 0.625832 on 1 procs for 757 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 = -330.078152265 -330.079752739 -330.079752739 Force two-norm initial, final = 0.642436 1.87921e-11 Force max component initial, final = 0.604885 1.24627e-11 Final line search alpha, max atom move = 1 1.24627e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51943 | 0.51943 | 0.51943 | 0.0 | 83.00 Neigh | 0.028067 | 0.028067 | 0.028067 | 0.0 | 4.48 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 3.09 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.11 Other | | 0.05812 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1168720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168720 -330.04971 -330.04971 136.6834 -13.773612 69.079456 354.74435 -330.04971 0 1168800 -330.05055 -330.05055 -0.21991879 4.4911115 -0.59786671 -4.5530011 -330.05055 0 1168900 -330.05056 -330.05056 -0.094914436 -0.43498903 -0.66940197 0.81964769 -330.05056 0 1169000 -330.05056 -330.05056 -0.030102214 -0.084383809 0.0061850988 -0.012107933 -330.05056 0 1169100 -330.05056 -330.05056 -0.0039336104 0.024553028 0.0050721457 -0.041426005 -330.05056 0 1169200 -330.05056 -330.05056 -0.00012930333 -0.00013602225 -8.9148315e-05 -0.00016273942 -330.05056 0 1169300 -330.05056 -330.05056 2.9101552e-07 4.6715774e-07 7.7031181e-08 3.2885766e-07 -330.05056 0 1169380 -330.05056 -330.05056 4.873162e-08 5.5915061e-08 4.1179173e-08 4.9100627e-08 -330.05056 0 Loop time of 0.552364 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.049712598 -330.050557099 -330.050557099 Force two-norm initial, final = 0.465008 1.06776e-10 Force max component initial, final = 0.439909 6.93488e-11 Final line search alpha, max atom move = 1 6.93488e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46567 | 0.46567 | 0.46567 | 0.0 | 84.31 Neigh | 0.015917 | 0.015917 | 0.015917 | 0.0 | 2.88 Comm | 0.016784 | 0.016784 | 0.016784 | 0.0 | 3.04 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.13 Other | | 0.05319 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1169380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169380 -330.03213 -330.03213 85.316098 4.955362 38.784379 212.20855 -330.03213 0 1169400 -330.03242 -330.03242 -26.894896 -51.323741 -14.921371 -14.439576 -330.03242 0 1169500 -330.03244 -330.03244 -0.028858081 0.59170188 -0.13385876 -0.54441737 -330.03244 0 1169600 -330.03244 -330.03244 -0.44300428 -0.74565025 0.052844854 -0.63620744 -330.03244 0 1169700 -330.03244 -330.03244 0.099168009 0.050088858 0.37983007 -0.1324149 -330.03244 0 1169800 -330.03244 -330.03244 -0.045622048 -0.052784713 -0.040477217 -0.043604213 -330.03244 0 1169900 -330.03244 -330.03244 -0.00032323137 0.003318465 -0.0059986861 0.001710527 -330.03244 0 1170000 -330.03244 -330.03244 -0.00032816214 -0.00019463929 -0.00092382033 0.00013397321 -330.03244 0 1170018 -330.03244 -330.03244 -6.5009361e-05 -0.00045551139 -0.0001056486 0.00036613191 -330.03244 0 Loop time of 0.54161 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.03213478 -330.032438368 -330.032438368 Force two-norm initial, final = 0.277291 7.42847e-07 Force max component initial, final = 0.263183 5.64973e-07 Final line search alpha, max atom move = 1 5.64973e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4538 | 0.4538 | 0.4538 | 0.0 | 83.79 Neigh | 0.017433 | 0.017433 | 0.017433 | 0.0 | 3.22 Comm | 0.016705 | 0.016705 | 0.016705 | 0.0 | 3.08 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.12 Other | | 0.05287 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1170018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170018 -330.02606 -330.02606 24.731461 2.7036922 9.2889636 62.201728 -330.02606 0 1170100 -330.02609 -330.02609 -0.45624352 -0.62809214 -0.90379047 0.16315206 -330.02609 0 1170200 -330.02609 -330.02609 -0.2620793 0.1240924 -0.55581941 -0.3545109 -330.02609 0 1170300 -330.02609 -330.02609 -0.17050509 0.052314791 -0.37909256 -0.18473749 -330.02609 0 1170400 -330.02609 -330.02609 0.00042196823 -0.0033812202 0.0022251459 0.002421979 -330.02609 0 1170500 -330.02609 -330.02609 0.00075371849 -0.0004018741 0.0018387938 0.00082423582 -330.02609 0 1170600 -330.02609 -330.02609 8.0233311e-07 -1.8301093e-05 -1.7536283e-06 2.2461721e-05 -330.02609 0 1170700 -330.02609 -330.02609 -2.9691041e-09 -2.1692544e-09 -9.356343e-09 2.6182852e-09 -330.02609 0 1170762 -330.02609 -330.02609 -9.5296461e-09 3.0854364e-10 -1.2032172e-08 -1.6865309e-08 -330.02609 0 Loop time of 0.643984 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.026059451 -330.026092903 -330.026092903 Force two-norm initial, final = 0.0815084 2.91437e-11 Force max component initial, final = 0.0771486 2.09179e-11 Final line search alpha, max atom move = 1 2.09179e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55382 | 0.55382 | 0.55382 | 0.0 | 86.00 Neigh | 0.0056098 | 0.0056098 | 0.0056098 | 0.0 | 0.87 Comm | 0.018812 | 0.018812 | 0.018812 | 0.0 | 2.92 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.13 Other | | 0.06476 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170762 -330.03162 -330.03162 -39.354157 -9.4740617 -19.593437 -88.994974 -330.03162 0 1170800 -330.03169 -330.03169 -1.7681796 -4.9408599 0.8102814 -1.1739602 -330.03169 0 1170900 -330.0317 -330.0317 -0.097514834 -0.51327908 -0.14988092 0.37061549 -330.0317 0 1171000 -330.0317 -330.0317 -0.47399485 -0.25334078 -0.68576101 -0.48288277 -330.0317 0 1171100 -330.0317 -330.0317 -0.12594881 -0.30482115 0.036747998 -0.10977327 -330.0317 0 1171200 -330.0317 -330.0317 0.22692577 0.2921506 0.16704402 0.22158269 -330.0317 0 1171265 -330.0317 -330.0317 -0.0046467438 -0.0069142546 0.0018359367 -0.0088619134 -330.0317 0 Loop time of 0.426017 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 = -330.031618595 -330.031697417 -330.031697417 Force two-norm initial, final = 0.119832 1.57261e-05 Force max component initial, final = 0.110383 1.09916e-05 Final line search alpha, max atom move = 1 1.09916e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36084 | 0.36084 | 0.36084 | 0.0 | 84.70 Neigh | 0.009234 | 0.009234 | 0.009234 | 0.0 | 2.17 Comm | 0.012867 | 0.012867 | 0.012867 | 0.0 | 3.02 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.12 Other | | 0.04249 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171265 -330.04849 -330.04849 -95.60949 -5.87104 -48.220554 -232.73688 -330.04849 0 1171300 -330.0489 -330.0489 7.8651506 -2.3916038 26.982877 -0.99582124 -330.0489 0 1171400 -330.04891 -330.04891 -0.76215123 -1.1004322 -0.54669283 -0.63932863 -330.04891 0 1171500 -330.04891 -330.04891 -0.00254622 -0.45028161 -1.0838591 1.5265021 -330.04891 0 1171600 -330.04891 -330.04891 0.016777272 0.077359531 0.01439451 -0.041422224 -330.04891 0 1171700 -330.04891 -330.04891 -0.0079409443 0.042010617 -0.05492264 -0.01091081 -330.04891 0 1171800 -330.04891 -330.04891 -0.00013143952 -0.00043296806 -0.00022007443 0.00025872393 -330.04891 0 1171900 -330.04891 -330.04891 -4.683428e-05 -5.0526776e-05 2.3854648e-06 -9.2361528e-05 -330.04891 0 1172000 -330.04891 -330.04891 -6.2858587e-06 -6.2814243e-06 -6.3678732e-06 -6.2082786e-06 -330.04891 0 1172034 -330.04891 -330.04891 -4.9078969e-07 -7.4464523e-07 -1.5508315e-07 -5.726407e-07 -330.04891 0 Loop time of 0.644139 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.048485179 -330.04891166 -330.04891166 Force two-norm initial, final = 0.3072 1.18356e-09 Force max component initial, final = 0.288659 9.23487e-10 Final line search alpha, max atom move = 1 9.23487e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54376 | 0.54376 | 0.54376 | 0.0 | 84.42 Neigh | 0.016788 | 0.016788 | 0.016788 | 0.0 | 2.61 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 3.02 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.06316 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1172034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172034 -330.07598 -330.07598 -143.62167 13.302011 -76.615943 -367.55107 -330.07598 0 1172100 -330.07699 -330.07699 -4.716459 -7.6854341 -2.6103205 -3.8536223 -330.07699 0 1172200 -330.07701 -330.07701 0.51904836 1.2039746 0.90726697 -0.55409651 -330.07701 0 1172300 -330.07701 -330.07701 0.053135406 0.095446061 0.037618991 0.026341167 -330.07701 0 1172400 -330.07701 -330.07701 -0.11219979 -0.039994115 -0.13947913 -0.15712613 -330.07701 0 1172500 -330.07701 -330.07701 -0.0011726391 -0.0083887581 0.0014259873 0.0034448533 -330.07701 0 1172600 -330.07701 -330.07701 -6.8999175e-05 -7.8093868e-05 -6.2174553e-05 -6.6729105e-05 -330.07701 0 1172700 -330.07701 -330.07701 -1.8773629e-07 -2.0536589e-07 -2.1008724e-07 -1.4775573e-07 -330.07701 0 1172766 -330.07701 -330.07701 -4.6285452e-08 -6.1557886e-08 3.8321641e-08 -1.1562011e-07 -330.07701 0 Loop time of 0.590511 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.07598491 -330.077013682 -330.077013682 Force two-norm initial, final = 0.484104 1.71411e-10 Force max component initial, final = 0.455829 1.43395e-10 Final line search alpha, max atom move = 1 1.43395e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4944 | 0.4944 | 0.4944 | 0.0 | 83.72 Neigh | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.73 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 3.04 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.12 Other | | 0.05532 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1172766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172766 -330.11323 -330.11323 -186.12834 37.419712 -102.92902 -492.87572 -330.11323 0 1172800 -330.11497 -330.11497 6.9142561 9.5340453 -6.4044961 17.613219 -330.11497 0 1172900 -330.11506 -330.11506 0.16561807 2.532472 0.75285331 -2.7884711 -330.11506 0 1173000 -330.11506 -330.11506 -0.56292247 1.1701304 -1.897131 -0.96176679 -330.11506 0 1173100 -330.11506 -330.11506 -0.048784982 -0.12991528 0.014274898 -0.030714562 -330.11506 0 1173200 -330.11506 -330.11506 -0.028104755 -0.028513468 -0.025507139 -0.030293658 -330.11506 0 1173268 -330.11506 -330.11506 -0.023222162 0.0050155154 -0.033439907 -0.041242096 -330.11506 0 Loop time of 0.43903 on 1 procs for 502 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.113229117 -330.115063726 -330.115063726 Force two-norm initial, final = 0.649439 6.75952e-05 Force max component initial, final = 0.611179 5.11449e-05 Final line search alpha, max atom move = 1 5.11449e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34723 | 0.34723 | 0.34723 | 0.0 | 79.09 Neigh | 0.036925 | 0.036925 | 0.036925 | 0.0 | 8.41 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 3.29 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.03984 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1173268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173268 -330.15881 -330.15881 -219.75837 66.472229 -124.57168 -601.17565 -330.15881 0 1173300 -330.16138 -330.16138 9.6117736 -3.8893984 21.08623 11.638489 -330.16138 0 1173400 -330.16154 -330.16154 -1.385574 0.48119229 -0.81990468 -3.8180095 -330.16154 0 1173500 -330.16155 -330.16155 0.4320352 0.66568609 0.57516661 0.055252888 -330.16155 0 1173600 -330.16155 -330.16155 0.17410848 0.33552963 0.23748439 -0.050688581 -330.16155 0 1173700 -330.16155 -330.16155 -0.085473252 -0.080166826 0.11483483 -0.29108776 -330.16155 0 1173800 -330.16155 -330.16155 -0.0066858008 -0.024859879 -0.046304851 0.051107328 -330.16155 0 1173900 -330.16155 -330.16155 0.022770591 0.029487102 0.033320021 0.0055046509 -330.16155 0 1174000 -330.16155 -330.16155 -0.00049183776 0.0068094429 -0.024385354 0.016100398 -330.16155 0 1174100 -330.16155 -330.16155 -1.1232056e-05 4.90715e-06 -2.8977278e-05 -9.6260411e-06 -330.16155 0 1174200 -330.16155 -330.16155 1.5663952e-08 -9.7418044e-08 -6.8592274e-08 2.1300217e-07 -330.16155 0 1174300 -330.16155 -330.16155 -4.9673106e-09 1.932656e-08 -3.399768e-08 -2.3081199e-10 -330.16155 0 1174318 -330.16155 -330.16155 1.2756015e-09 1.0737081e-08 -6.2265249e-09 -6.8375118e-10 -330.16155 0 Loop time of 0.850932 on 1 procs for 1050 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.158810237 -330.161548105 -330.161548105 Force two-norm initial, final = 0.793218 1.89108e-11 Force max component initial, final = 0.745356 1.33078e-11 Final line search alpha, max atom move = 1 1.33078e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70475 | 0.70475 | 0.70475 | 0.0 | 82.82 Neigh | 0.038494 | 0.038494 | 0.038494 | 0.0 | 4.52 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 3.11 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.12 Other | | 0.08002 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174318 -330.21028 -330.21028 -242.70691 94.492467 -141.64571 -680.96747 -330.21028 0 1174400 -330.21378 -330.21378 3.2792864 0.48371905 13.989809 -4.6356686 -330.21378 0 1174500 -330.21385 -330.21385 1.1247968 0.99165306 0.89538343 1.4873541 -330.21385 0 1174600 -330.21385 -330.21385 -0.43082784 -0.67410109 -0.36507509 -0.25330733 -330.21385 0 1174700 -330.21385 -330.21385 -0.0018433045 0.030623249 -0.025763073 -0.01039009 -330.21385 0 1174800 -330.21385 -330.21385 -0.010013619 0.048863864 -0.055598552 -0.02330617 -330.21385 0 1174900 -330.21385 -330.21385 -0.023832171 -0.014120437 -0.022861169 -0.034514908 -330.21385 0 1175000 -330.21385 -330.21385 -0.00044583585 -0.00054873005 -0.00043148892 -0.00035728857 -330.21385 0 1175100 -330.21385 -330.21385 -2.0034373e-06 -7.7567985e-06 2.407945e-06 -6.614584e-07 -330.21385 0 1175135 -330.21385 -330.21385 -7.2406049e-08 -1.9833026e-06 1.1925852e-07 1.646826e-06 -330.21385 0 Loop time of 0.697075 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 = -330.210277653 -330.213847921 -330.213847921 Force two-norm initial, final = 0.900793 3.47236e-09 Force max component initial, final = 0.844128 2.4575e-09 Final line search alpha, max atom move = 1 2.4575e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57146 | 0.57146 | 0.57146 | 0.0 | 81.98 Neigh | 0.037672 | 0.037672 | 0.037672 | 0.0 | 5.40 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 3.11 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.11 Other | | 0.06531 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1175135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175135 -330.26392 -330.26392 -254.01686 110.82838 -155.16313 -717.71581 -330.26392 0 1175200 -330.26794 -330.26794 -44.267626 -62.135896 -30.719927 -39.947056 -330.26794 0 1175300 -330.26802 -330.26802 -0.087908066 -0.712413 -1.7550449 2.2037337 -330.26802 0 1175400 -330.26802 -330.26802 0.18820747 0.48644152 0.20543719 -0.1272563 -330.26802 0 1175500 -330.26802 -330.26802 0.3970754 0.36862329 0.48573192 0.336871 -330.26802 0 1175600 -330.26802 -330.26802 0.0013155138 -0.01515969 0.011774641 0.0073315899 -330.26802 0 1175617 -330.26802 -330.26802 -0.015361978 -0.02652501 -0.010459184 -0.0091017411 -330.26802 0 Loop time of 0.426962 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.263923622 -330.26802461 -330.26802461 Force two-norm initial, final = 0.952772 3.72201e-05 Force max component initial, final = 0.889502 3.28583e-05 Final line search alpha, max atom move = 1 3.28583e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3377 | 0.3377 | 0.3377 | 0.0 | 79.09 Neigh | 0.035498 | 0.035498 | 0.035498 | 0.0 | 8.31 Comm | 0.014105 | 0.014105 | 0.014105 | 0.0 | 3.30 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.12 Other | | 0.03904 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175617 -330.31454 -330.31454 -247.61648 113.9176 -162.80107 -693.96597 -330.31454 0 1175700 -330.31852 -330.31852 7.2611894 -6.8033919 19.795473 8.7914867 -330.31852 0 1175800 -330.31859 -330.31859 -3.1890754 0.77668643 -6.1214183 -4.2224945 -330.31859 0 1175900 -330.3186 -330.3186 -1.1916053 -2.2573997 -0.88678891 -0.43062723 -330.3186 0 1176000 -330.3186 -330.3186 0.40299654 0.23753199 0.46834177 0.50311587 -330.3186 0 1176100 -330.3186 -330.3186 -0.017307134 -0.033848694 0.017912177 -0.035984885 -330.3186 0 1176200 -330.3186 -330.3186 0.0015748259 -6.4981831e-05 0.0011470892 0.0036423701 -330.3186 0 1176300 -330.3186 -330.3186 -2.2274175e-05 -0.00017615547 4.0905564e-06 0.00010524239 -330.3186 0 1176400 -330.3186 -330.3186 2.2587516e-07 1.3622168e-07 2.5900859e-07 2.823952e-07 -330.3186 0 1176419 -330.3186 -330.3186 1.0807699e-08 -7.1684879e-09 9.9309214e-09 2.9660665e-08 -330.3186 0 Loop time of 0.72071 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314543958 -330.318596021 -330.318596021 Force two-norm initial, final = 0.926479 5.58223e-11 Force max component initial, final = 0.859888 3.67595e-11 Final line search alpha, max atom move = 1 3.67595e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57887 | 0.57887 | 0.57887 | 0.0 | 80.32 Neigh | 0.049891 | 0.049891 | 0.049891 | 0.0 | 6.92 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 3.21 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.12 Other | | 0.06781 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 122 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 : 1176419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176419 -330.35526 -330.35526 -214.31015 107.87668 -159.23476 -591.57238 -330.35526 0 1176500 -330.35842 -330.35842 -15.52854 -13.154686 -15.298099 -18.132836 -330.35842 0 1176600 -330.35847 -330.35847 -0.069623412 3.6022337 3.2329767 -7.0440806 -330.35847 0 1176700 -330.35847 -330.35847 -0.51627739 -0.8381817 0.072130662 -0.78278113 -330.35847 0 1176800 -330.35847 -330.35847 0.10517736 0.12933675 0.1729084 0.013286923 -330.35847 0 1176900 -330.35847 -330.35847 0.043983441 0.045896705 0.059092247 0.026961371 -330.35847 0 1177000 -330.35847 -330.35847 0.02779756 0.063972821 0.060422946 -0.041003089 -330.35847 0 1177100 -330.35847 -330.35847 0.085682411 0.14285954 0.064033177 0.050154512 -330.35847 0 1177200 -330.35847 -330.35847 0.00074449141 -0.0024839552 0.0036492587 0.0010681708 -330.35847 0 1177300 -330.35847 -330.35847 8.2611097e-07 -3.5312012e-06 1.885239e-06 4.1242951e-06 -330.35847 0 1177332 -330.35847 -330.35847 1.4393015e-06 -3.0654454e-06 -1.3521477e-05 2.0904827e-05 -330.35847 0 Loop time of 0.752892 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355261694 -330.358466776 -330.358466776 Force two-norm initial, final = 0.798821 3.1281e-08 Force max component initial, final = 0.732864 2.59024e-08 Final line search alpha, max atom move = 1 2.59024e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61016 | 0.61016 | 0.61016 | 0.0 | 81.04 Neigh | 0.04805 | 0.04805 | 0.04805 | 0.0 | 6.38 Comm | 0.023985 | 0.023985 | 0.023985 | 0.0 | 3.19 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.12 Other | | 0.06964 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1177332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177332 -330.37813 -330.37813 -140.25279 100.29084 -137.02873 -384.02047 -330.37813 0 1177400 -330.37967 -330.37967 -29.809622 -16.036244 -23.76153 -49.631091 -330.37967 0 1177500 -330.37971 -330.37971 -0.64831665 -1.3783757 0.26545558 -0.83202984 -330.37971 0 1177600 -330.37971 -330.37971 -0.45425126 -0.41174968 -0.88268518 -0.068318913 -330.37971 0 1177700 -330.37971 -330.37971 1.0079549 1.4520988 0.84937819 0.72238772 -330.37971 0 1177800 -330.37971 -330.37971 0.0065581722 0.14510532 -0.10107055 -0.024360252 -330.37971 0 1177846 -330.37971 -330.37971 0.00065436765 0.0053732555 0.0040785731 -0.0074887256 -330.37971 0 Loop time of 0.441105 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378125673 -330.379714564 -330.379714564 Force two-norm initial, final = 0.539283 1.61003e-05 Force max component initial, final = 0.475654 9.27686e-06 Final line search alpha, max atom move = 1 9.27686e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34779 | 0.34779 | 0.34779 | 0.0 | 78.85 Neigh | 0.03858 | 0.03858 | 0.03858 | 0.0 | 8.75 Comm | 0.014534 | 0.014534 | 0.014534 | 0.0 | 3.30 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.03956 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1177846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177846 -330.37609 -330.37609 2.6695364 113.84006 -89.356942 -16.47451 -330.37609 0 1177900 -330.37631 -330.37631 18.184761 18.185608 25.974242 10.394432 -330.37631 0 1178000 -330.37632 -330.37632 -1.482121 0.63266933 -0.21973679 -4.8592954 -330.37632 0 1178100 -330.37632 -330.37632 -0.18265412 -0.42837244 0.14818656 -0.26777647 -330.37632 0 1178200 -330.37632 -330.37632 -2.7140034 -6.0760645 0.28568111 -2.3516267 -330.37632 0 1178300 -330.37632 -330.37632 -0.13358304 -0.39964169 -0.039736263 0.038628846 -330.37632 0 1178400 -330.37632 -330.37632 -0.29800607 -0.41998807 -0.36256806 -0.1114621 -330.37632 0 1178500 -330.37632 -330.37632 -0.044528413 -0.088500957 -0.11310153 0.06801725 -330.37632 0 1178600 -330.37632 -330.37632 -4.9900206e-05 6.681637e-05 0.00012330535 -0.00033982234 -330.37632 0 1178700 -330.37632 -330.37632 2.9861614e-06 0.00022742183 3.0108618e-05 -0.00024857196 -330.37632 0 1178800 -330.37632 -330.37632 1.2694846e-07 3.8171061e-07 -5.3856442e-08 5.2991205e-08 -330.37632 0 1178862 -330.37632 -330.37632 -2.1969432e-08 -1.2758579e-08 -2.8056402e-08 -2.5093316e-08 -330.37632 0 Loop time of 0.851813 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376086981 -330.376322746 -330.376322746 Force two-norm initial, final = 0.187767 5.95125e-11 Force max component initial, final = 0.140986 3.47513e-11 Final line search alpha, max atom move = 1 3.47513e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7176 | 0.7176 | 0.7176 | 0.0 | 84.24 Neigh | 0.023854 | 0.023854 | 0.023854 | 0.0 | 2.80 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 3.05 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.13 Other | | 0.08312 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1178862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178862 -330.34416 -330.34416 238.66817 175.04775 -27.46995 568.42671 -330.34416 0 1178900 -330.34669 -330.34669 -6.6858684 -30.532588 -0.58787263 11.062856 -330.34669 0 1179000 -330.34681 -330.34681 -0.90837182 -2.3650844 0.37345545 -0.73348649 -330.34681 0 1179100 -330.34681 -330.34681 -0.10188476 0.47626352 -0.91212148 0.13020369 -330.34681 0 1179200 -330.34681 -330.34681 0.030375095 0.16014371 0.2955446 -0.36456302 -330.34681 0 1179300 -330.34681 -330.34681 -4.6265543e-05 3.1697649e-05 -8.8548016e-06 -0.00016163948 -330.34681 0 1179400 -330.34681 -330.34681 -5.1779343e-08 -1.0485025e-06 -9.4107847e-07 1.8342429e-06 -330.34681 0 1179500 -330.34681 -330.34681 -3.0146909e-08 -1.2197878e-08 -3.5287902e-08 -4.2954947e-08 -330.34681 0 1179508 -330.34681 -330.34681 5.7634707e-10 2.0000204e-09 -3.7673528e-09 3.4963736e-09 -330.34681 0 Loop time of 0.514415 on 1 procs for 646 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 = -330.344161371 -330.346813411 -330.346813411 Force two-norm initial, final = 0.765514 7.98336e-12 Force max component initial, final = 0.703973 4.66712e-12 Final line search alpha, max atom move = 1 4.66712e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43018 | 0.43018 | 0.43018 | 0.0 | 83.63 Neigh | 0.018703 | 0.018703 | 0.018703 | 0.0 | 3.64 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 3.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.13 Other | | 0.04895 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1179508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179508 -330.28772 -330.28772 375.16203 157.9853 15.050816 952.44999 -330.28772 0 1179600 -330.29416 -330.29416 -2.965513 -6.1948776 8.0861078 -10.787769 -330.29416 0 1179700 -330.29421 -330.29421 -0.39089786 -0.86846629 -0.57083324 0.26660597 -330.29421 0 1179800 -330.29421 -330.29421 0.0021055241 -0.0023364127 -0.020172751 0.028825736 -330.29421 0 1179900 -330.29421 -330.29421 -0.00061358878 -0.0014347949 0.00024890181 -0.00065487328 -330.29421 0 1180000 -330.29421 -330.29421 7.9928638e-08 4.6506899e-08 1.6187461e-07 3.1404402e-08 -330.29421 0 1180052 -330.29421 -330.29421 -2.9449625e-08 -8.5114688e-09 -4.777279e-08 -3.2064615e-08 -330.29421 0 Loop time of 0.478161 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287716275 -330.294213519 -330.294213519 Force two-norm initial, final = 1.24259 7.6839e-11 Force max component initial, final = 1.17979 5.91956e-11 Final line search alpha, max atom move = 1 5.91956e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38064 | 0.38064 | 0.38064 | 0.0 | 79.60 Neigh | 0.036629 | 0.036629 | 0.036629 | 0.0 | 7.66 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 3.26 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.12 Other | | 0.0446 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1180052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180052 -330.21658 -330.21658 420.72705 88.86298 37.955968 1135.3622 -330.21658 0 1180100 -330.22515 -330.22515 82.19014 76.316052 55.930361 114.32401 -330.22515 0 1180200 -330.22534 -330.22534 -0.081843288 1.4442349 0.81418151 -2.5039462 -330.22534 0 1180300 -330.22535 -330.22535 -0.082742005 -0.14768234 -0.1581462 0.057602523 -330.22535 0 1180400 -330.22535 -330.22535 -0.12603974 0.10654856 -0.28014932 -0.20451845 -330.22535 0 1180407 -330.22535 -330.22535 0.0099296452 0.011246008 0.0092254066 0.0093175207 -330.22535 0 Loop time of 0.32847 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 = -330.216578425 -330.225345308 -330.225345308 Force two-norm initial, final = 1.46743 5.16967e-05 Force max component initial, final = 1.40674 1.39411e-05 Final line search alpha, max atom move = 1 1.39411e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25161 | 0.25161 | 0.25161 | 0.0 | 76.60 Neigh | 0.035699 | 0.035699 | 0.035699 | 0.0 | 10.87 Comm | 0.011087 | 0.011087 | 0.011087 | 0.0 | 3.38 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.11 Other | | 0.02963 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180407 -330.13797 -330.13797 423.20122 16.788401 47.484151 1205.3311 -330.13797 0 1180500 -330.14745 -330.14745 4.983269 1.3008245 8.0235757 5.6254069 -330.14745 0 1180600 -330.1475 -330.1475 0.83093955 0.9078003 1.617988 -0.032969637 -330.1475 0 1180700 -330.14751 -330.14751 1.0416552 1.8229949 -0.51647139 1.818442 -330.14751 0 1180800 -330.14751 -330.14751 -0.26622441 -0.2384167 -0.324708 -0.23554852 -330.14751 0 1180900 -330.14751 -330.14751 -0.071456444 -0.061597352 -0.05851157 -0.094260409 -330.14751 0 1181000 -330.14751 -330.14751 -0.16039129 -0.20662563 -0.58490104 0.31035281 -330.14751 0 1181100 -330.14751 -330.14751 -0.045931509 -0.04848313 -0.091103192 0.0017917958 -330.14751 0 1181200 -330.14751 -330.14751 2.2796592e-05 8.7020379e-05 -3.4120646e-05 1.5490043e-05 -330.14751 0 1181300 -330.14751 -330.14751 7.902182e-07 2.0843461e-07 -1.0026411e-06 3.1648611e-06 -330.14751 0 1181390 -330.14751 -330.14751 4.3080587e-09 3.4702228e-10 3.2462943e-09 9.3308595e-09 -330.14751 0 Loop time of 0.819557 on 1 procs for 983 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 = -330.137974934 -330.147505606 -330.147505606 Force two-norm initial, final = 1.55348 2.1207e-11 Force max component initial, final = 1.49387 1.15618e-11 Final line search alpha, max atom move = 1 1.15618e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68382 | 0.68382 | 0.68382 | 0.0 | 83.44 Neigh | 0.030042 | 0.030042 | 0.030042 | 0.0 | 3.67 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 3.08 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.12 Other | | 0.07934 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181390 -330.05785 -330.05785 407.98095 -33.275152 51.33917 1205.8788 -330.05785 0 1181400 -330.06593 -330.06593 40.403914 -263.13778 114.7507 269.59883 -330.06593 0 1181500 -330.06706 -330.06706 23.645552 33.515376 19.307781 18.113498 -330.06706 0 1181600 -330.06709 -330.06709 -0.8669223 -3.0983722 0.74722838 -0.24962308 -330.06709 0 1181700 -330.06709 -330.06709 0.5969883 0.75090566 0.428644 0.61141525 -330.06709 0 1181800 -330.06709 -330.06709 0.0038118991 -0.025707004 0.051860786 -0.014718085 -330.06709 0 1181900 -330.06709 -330.06709 0.0041197988 0.007195643 0.0014503876 0.0037133659 -330.06709 0 1181947 -330.06709 -330.06709 -0.00023550232 -0.0015179383 0.00087457652 -6.3145204e-05 -330.06709 0 Loop time of 0.475278 on 1 procs for 557 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 = -330.057851442 -330.067091702 -330.067091702 Force two-norm initial, final = 1.55374 2.20295e-06 Force max component initial, final = 1.495 1.88293e-06 Final line search alpha, max atom move = 1 1.88293e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38218 | 0.38218 | 0.38218 | 0.0 | 80.41 Neigh | 0.032965 | 0.032965 | 0.032965 | 0.0 | 6.94 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 3.22 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.11 Other | | 0.04416 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1181947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181947 -329.98114 -329.98114 386.46161 -53.051093 54.182355 1158.2536 -329.98114 0 1182000 -329.98922 -329.98922 9.2222244 4.2541875 13.728907 9.6835792 -329.98922 0 1182100 -329.98941 -329.98941 -0.53613707 -3.287726 3.1846044 -1.5052896 -329.98941 0 1182200 -329.98942 -329.98942 0.29766852 0.23716764 0.3263366 0.32950132 -329.98942 0 1182300 -329.98942 -329.98942 0.022329828 0.27538139 -0.29581826 0.087426362 -329.98942 0 1182400 -329.98942 -329.98942 0.00037606706 0.0002505318 5.1116581e-05 0.00082655279 -329.98942 0 1182500 -329.98942 -329.98942 9.1517979e-07 -4.1760102e-06 1.1550471e-05 -4.6289218e-06 -329.98942 0 1182600 -329.98942 -329.98942 -2.4347393e-08 1.9525172e-09 -4.1101628e-08 -3.3893069e-08 -329.98942 0 1182700 -329.98942 -329.98942 -4.1193838e-09 -8.1274943e-09 -1.130855e-08 7.0778924e-09 -329.98942 0 1182707 -329.98942 -329.98942 9.7012244e-10 -2.9859172e-10 -5.4805657e-09 8.6895247e-09 -329.98942 0 Loop time of 0.638296 on 1 procs for 760 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981140475 -329.989415669 -329.989415669 Force two-norm initial, final = 1.49224 1.67616e-11 Force max component initial, final = 1.43639 1.07741e-11 Final line search alpha, max atom move = 1 1.07741e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52483 | 0.52483 | 0.52483 | 0.0 | 82.22 Neigh | 0.032114 | 0.032114 | 0.032114 | 0.0 | 5.03 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 3.14 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.06042 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1182707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182707 -330.0214 -330.0214 -151.787 -49.052205 25.642065 -431.95086 -330.0214 0 1182800 -330.02266 -330.02266 4.5915939 4.9240514 -8.7416323 17.592362 -330.02266 0 1182900 -330.02267 -330.02267 0.36049652 -1.3192433 0.75941841 1.6413145 -330.02267 0 1183000 -330.02267 -330.02267 0.67935236 0.11527695 0.66335358 1.2594266 -330.02267 0 1183100 -330.02267 -330.02267 -0.0025490461 -0.016989757 -0.0079050379 0.017247656 -330.02267 0 1183200 -330.02267 -330.02267 0.00055644025 0.0004318157 0.00023339091 0.0010041141 -330.02267 0 1183300 -330.02267 -330.02267 1.1585603e-05 0.00040655711 -7.4138967e-05 -0.00029766133 -330.02267 0 1183400 -330.02267 -330.02267 -4.0489891e-05 -7.8580827e-06 -5.2254283e-05 -6.1357307e-05 -330.02267 0 1183483 -330.02267 -330.02267 3.3277696e-08 1.1466866e-08 8.259322e-08 5.7730016e-09 -330.02267 0 Loop time of 0.67284 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.021397329 -330.022665464 -330.022665464 Force two-norm initial, final = 0.558864 1.14621e-10 Force max component initial, final = 0.535838 1.02437e-10 Final line search alpha, max atom move = 1 1.02437e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56003 | 0.56003 | 0.56003 | 0.0 | 83.23 Neigh | 0.025266 | 0.025266 | 0.025266 | 0.0 | 3.76 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 3.09 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.06577 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1183483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183483 -329.94608 -329.94608 347.14463 -62.214072 61.65779 1041.9902 -329.94608 0 1183500 -329.95226 -329.95226 -119.05281 -40.774515 -175.55144 -140.83249 -329.95226 0 1183600 -329.9527 -329.9527 0.78255429 0.46300532 0.74903668 1.1356209 -329.9527 0 1183700 -329.95271 -329.95271 0.037549125 0.88077457 0.25775583 -1.025883 -329.95271 0 1183800 -329.95271 -329.95271 -0.15374865 -0.25924381 -0.49511232 0.29311016 -329.95271 0 1183900 -329.95271 -329.95271 -0.024309049 -0.036481876 -0.027425921 -0.0090193515 -329.95271 0 1183974 -329.95271 -329.95271 -0.0044654249 -0.0023692049 -0.0059811667 -0.0050459032 -329.95271 0 Loop time of 0.435241 on 1 procs for 491 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.946084544 -329.952707647 -329.952707647 Force two-norm initial, final = 1.34359 1.033e-05 Force max component initial, final = 1.29243 7.42056e-06 Final line search alpha, max atom move = 1 7.42056e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35345 | 0.35345 | 0.35345 | 0.0 | 81.21 Neigh | 0.025951 | 0.025951 | 0.025951 | 0.0 | 5.96 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 3.16 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.04148 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1183974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183974 -329.88598 -329.88598 313.20783 -53.533479 61.26193 931.89504 -329.88598 0 1184000 -329.89089 -329.89089 37.592424 58.543997 45.946093 8.2871818 -329.89089 0 1184100 -329.89114 -329.89114 5.9981641 4.6430223 -0.83977279 14.191243 -329.89114 0 1184200 -329.89116 -329.89116 0.67720965 0.41384434 -0.15870059 1.7764852 -329.89116 0 1184300 -329.89116 -329.89116 -0.4668165 -0.25537926 -0.82830344 -0.3167668 -329.89116 0 1184400 -329.89116 -329.89116 -0.078599041 -0.037582104 -0.080771787 -0.11744323 -329.89116 0 1184452 -329.89116 -329.89116 0.00032592034 0.014351232 -0.001799011 -0.01157446 -329.89116 0 Loop time of 0.432357 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885978282 -329.891161776 -329.891161776 Force two-norm initial, final = 1.20096 2.34823e-05 Force max component initial, final = 1.15619 1.78126e-05 Final line search alpha, max atom move = 1 1.78126e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33351 | 0.33351 | 0.33351 | 0.0 | 77.14 Neigh | 0.045305 | 0.045305 | 0.045305 | 0.0 | 10.48 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 3.34 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.11 Other | | 0.03855 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 118 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 : 1184452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184452 -329.83563 -329.83563 264.41881 -53.355686 54.347415 792.2647 -329.83563 0 1184500 -329.83922 -329.83922 2.727694 -14.927886 47.286713 -24.175745 -329.83922 0 1184600 -329.83932 -329.83932 -0.061367045 -0.072207645 -0.24014008 0.12824659 -329.83932 0 1184700 -329.83932 -329.83932 -0.1414939 -0.43079418 -1.2825679 1.2888804 -329.83932 0 1184800 -329.83932 -329.83932 0.033171284 -0.015247246 -0.10150742 0.21626852 -329.83932 0 1184900 -329.83932 -329.83932 -0.0017729657 -0.0018547543 -0.0018265864 -0.0016375564 -329.83932 0 1185000 -329.83932 -329.83932 -2.3212278e-06 -3.6847206e-06 -1.671494e-05 1.3435977e-05 -329.83932 0 1185100 -329.83932 -329.83932 -4.9088393e-07 -4.2215495e-07 -3.1887576e-07 -7.3162107e-07 -329.83932 0 1185200 -329.83932 -329.83932 4.5342797e-08 -1.8572956e-07 5.6769852e-07 -2.4594057e-07 -329.83932 0 1185233 -329.83932 -329.83932 1.8360559e-08 2.1516793e-08 1.7197306e-08 1.6367579e-08 -329.83932 0 Loop time of 0.687412 on 1 procs for 781 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 = -329.835632512 -329.839319724 -329.839319724 Force two-norm initial, final = 1.02109 4.62895e-11 Force max component initial, final = 0.983204 2.67115e-11 Final line search alpha, max atom move = 1 2.67115e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56671 | 0.56671 | 0.56671 | 0.0 | 82.44 Neigh | 0.032494 | 0.032494 | 0.032494 | 0.0 | 4.73 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 3.11 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.11 Other | | 0.06587 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 79 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 : 1185233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185233 -329.79507 -329.79507 209.69504 -50.667922 43.620807 636.13225 -329.79507 0 1185300 -329.79739 -329.79739 -13.056092 10.099492 -21.458745 -27.809022 -329.79739 0 1185400 -329.79743 -329.79743 1.4884482 1.9764702 0.95025088 1.5386236 -329.79743 0 1185500 -329.79743 -329.79743 0.061976579 0.052734704 0.17640095 -0.043205921 -329.79743 0 1185600 -329.79743 -329.79743 -0.0039244256 -0.00019944497 -0.0016019054 -0.0099719263 -329.79743 0 1185700 -329.79743 -329.79743 -1.1491887e-05 -1.4270776e-05 -9.1539697e-06 -1.1050915e-05 -329.79743 0 1185775 -329.79743 -329.79743 4.2242668e-09 1.6279869e-09 6.590631e-09 4.4541826e-09 -329.79743 0 Loop time of 0.472237 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.795073306 -329.797428893 -329.797428893 Force two-norm initial, final = 0.820136 1.44696e-11 Force max component initial, final = 0.789618 8.18217e-12 Final line search alpha, max atom move = 1 8.18217e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38273 | 0.38273 | 0.38273 | 0.0 | 81.05 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 6.26 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 3.17 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.13 Other | | 0.04426 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1185775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185775 -329.76433 -329.76433 159.22533 -30.119858 32.483922 475.31192 -329.76433 0 1185800 -329.76555 -329.76555 1.7597002 -20.476739 -8.7866437 34.542483 -329.76555 0 1185900 -329.76564 -329.76564 2.6532843 3.7487519 2.6876958 1.5234052 -329.76564 0 1186000 -329.76565 -329.76565 0.17609581 -0.29955908 0.30972928 0.51811722 -329.76565 0 1186100 -329.76565 -329.76565 0.11580065 -0.049884306 0.11845706 0.27882919 -329.76565 0 1186200 -329.76565 -329.76565 0.062527451 0.066121998 0.073426893 0.04803346 -329.76565 0 1186300 -329.76565 -329.76565 -0.00014417388 -0.0029518251 -0.0020999202 0.0046192237 -329.76565 0 1186400 -329.76565 -329.76565 -0.0011439296 -0.0022714259 -0.00059227305 -0.00056808977 -329.76565 0 1186500 -329.76565 -329.76565 -1.9403301e-09 -2.9465121e-05 -4.7746406e-05 7.7205705e-05 -329.76565 0 1186600 -329.76565 -329.76565 -2.7887522e-08 -3.1402804e-08 -8.1983907e-08 2.9724146e-08 -329.76565 0 1186648 -329.76565 -329.76565 9.6981253e-09 5.0313544e-09 2.5055897e-08 -9.9287563e-10 -329.76565 0 Loop time of 0.712586 on 1 procs for 873 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 = -329.764331003 -329.765645338 -329.765645338 Force two-norm initial, final = 0.611964 3.26583e-11 Force max component initial, final = 0.5901 3.11111e-11 Final line search alpha, max atom move = 1 3.11111e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5944 | 0.5944 | 0.5944 | 0.0 | 83.41 Neigh | 0.028069 | 0.028069 | 0.028069 | 0.0 | 3.94 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 3.06 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.12 Other | | 0.06724 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1186648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186648 -329.74395 -329.74395 111.51883 0.47460236 21.577965 312.50392 -329.74395 0 1186700 -329.74452 -329.74452 -1.4637928 -0.50981786 -3.7803475 -0.10121298 -329.74452 0 1186800 -329.74453 -329.74453 -0.4108292 -0.68578108 0.18728862 -0.73399513 -329.74453 0 1186900 -329.74453 -329.74453 -0.99981702 -0.33657184 -1.8897108 -0.77316838 -329.74453 0 1187000 -329.74453 -329.74453 -0.11781875 0.60313265 -0.043028139 -0.91356076 -329.74453 0 1187100 -329.74453 -329.74453 0.012437285 -0.017179044 -0.021525596 0.076016496 -329.74453 0 1187200 -329.74453 -329.74453 0.00011183538 0.0017874649 0.00025071203 -0.0017026708 -329.74453 0 1187300 -329.74453 -329.74453 -3.4786676e-06 -8.3281034e-05 -8.9976834e-05 0.00016282186 -329.74453 0 1187372 -329.74453 -329.74453 5.8232817e-06 5.911828e-06 5.451815e-06 6.106202e-06 -329.74453 0 Loop time of 0.629571 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.743953529 -329.744529313 -329.744529313 Force two-norm initial, final = 0.401651 6.04964e-08 Force max component initial, final = 0.388028 1.12331e-08 Final line search alpha, max atom move = 1 1.12331e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52048 | 0.52048 | 0.52048 | 0.0 | 82.67 Neigh | 0.028603 | 0.028603 | 0.028603 | 0.0 | 4.54 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 3.10 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.12 Other | | 0.06007 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 67 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 : 1187372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187372 -329.73467 -329.73467 55.369824 12.42989 10.249088 143.43049 -329.73467 0 1187400 -329.7348 -329.7348 -24.988874 -22.424094 -32.84566 -19.69687 -329.7348 0 1187500 -329.7348 -329.7348 -0.13660162 -0.11519461 -0.17761281 -0.11699743 -329.7348 0 1187600 -329.7348 -329.7348 -0.48568965 -0.13502037 -0.45871577 -0.8633328 -329.7348 0 1187700 -329.7348 -329.7348 -0.12272487 -0.10391259 -0.090431728 -0.17383028 -329.7348 0 1187800 -329.7348 -329.7348 0.0067563448 0.0020238407 0.012069826 0.0061753676 -329.7348 0 1187820 -329.7348 -329.7348 0.001803206 0.0053889554 0.00426054 -0.0042398775 -329.7348 0 Loop time of 0.380598 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.734673071 -329.734804954 -329.734804954 Force two-norm initial, final = 0.185406 1.21625e-05 Force max component initial, final = 0.178111 6.69227e-06 Final line search alpha, max atom move = 1 6.69227e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31805 | 0.31805 | 0.31805 | 0.0 | 83.56 Neigh | 0.013846 | 0.013846 | 0.013846 | 0.0 | 3.64 Comm | 0.011502 | 0.011502 | 0.011502 | 0.0 | 3.02 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.13 Other | | 0.03656 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187820 -329.73682 -329.73682 -11.398927 -2.4687168 -1.5128821 -30.215182 -329.73682 0 1187900 -329.73684 -329.73684 -1.865465 -2.3197327 -1.755384 -1.5212781 -329.73684 0 1188000 -329.73684 -329.73684 1.0839434 1.3375084 1.2385559 0.67576581 -329.73684 0 1188100 -329.73684 -329.73684 -0.31877799 -0.14027715 -1.0540456 0.23798875 -329.73684 0 1188200 -329.73684 -329.73684 0.015917368 0.01737614 0.012421285 0.017954678 -329.73684 0 1188300 -329.73684 -329.73684 3.2243634e-05 3.5863845e-05 3.3280039e-05 2.758702e-05 -329.73684 0 1188400 -329.73684 -329.73684 2.9222586e-06 6.8429303e-07 5.2817172e-06 2.8007655e-06 -329.73684 0 1188500 -329.73684 -329.73684 -1.4533067e-07 -1.3840801e-07 -1.3315914e-07 -1.6442487e-07 -329.73684 0 1188600 -329.73684 -329.73684 1.3497852e-09 1.4289257e-09 2.1118327e-09 5.0859725e-10 -329.73684 0 1188617 -329.73684 -329.73684 2.5728844e-09 4.3980869e-09 4.7112589e-09 -1.3906927e-09 -329.73684 0 Loop time of 0.666077 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.736817207 -329.736837926 -329.736837926 Force two-norm initial, final = 0.0422377 8.29002e-12 Force max component initial, final = 0.037523 5.85064e-12 Final line search alpha, max atom move = 1 5.85064e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57377 | 0.57377 | 0.57377 | 0.0 | 86.14 Neigh | 0.0057657 | 0.0057657 | 0.0057657 | 0.0 | 0.87 Comm | 0.019467 | 0.019467 | 0.019467 | 0.0 | 2.92 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.12 Other | | 0.06608 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1188617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188617 -329.75022 -329.75022 -72.86488 -10.265182 -12.661734 -195.66772 -329.75022 0 1188700 -329.75047 -329.75047 1.3946435 0.65494717 1.2048261 2.3241573 -329.75047 0 1188800 -329.75047 -329.75047 0.084595196 0.07753072 0.085048277 0.091206592 -329.75047 0 1188900 -329.75047 -329.75047 -0.027535498 -0.038367969 -0.031396627 -0.012841899 -329.75047 0 1189000 -329.75047 -329.75047 -0.0004864642 -0.00072460636 -0.00024251643 -0.00049226982 -329.75047 0 Loop time of 0.347972 on 1 procs for 383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.750215732 -329.750470116 -329.750470116 Force two-norm initial, final = 0.252592 1.13342e-06 Force max component initial, final = 0.242989 8.99791e-07 Final line search alpha, max atom move = 1 8.99791e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27591 | 0.27591 | 0.27591 | 0.0 | 79.29 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 8.04 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 3.23 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.03238 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1189000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189000 -329.77429 -329.77429 -119.64103 9.6945138 -22.52381 -346.0938 -329.77429 0 1189100 -329.77506 -329.77506 -6.0834075 -7.2325759 -0.76552722 -10.252119 -329.77506 0 1189200 -329.77506 -329.77506 0.23721698 0.37218847 0.27566644 0.063796027 -329.77506 0 1189300 -329.77506 -329.77506 0.34608275 0.23953995 0.76215716 0.036551119 -329.77506 0 1189400 -329.77506 -329.77506 -0.020611013 -0.0047926924 -0.0029347541 -0.054105593 -329.77506 0 1189500 -329.77506 -329.77506 0.00035932265 8.9240568e-05 -0.00057271198 0.0015614394 -329.77506 0 1189600 -329.77506 -329.77506 0.0012488956 0.0010759001 0.0019324245 0.00073836227 -329.77506 0 1189613 -329.77506 -329.77506 -7.2707389e-05 -4.6485849e-05 -0.00070330115 0.00053166483 -329.77506 0 Loop time of 0.504565 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774287444 -329.775060914 -329.775060914 Force two-norm initial, final = 0.445618 1.15026e-06 Force max component initial, final = 0.429766 8.73237e-07 Final line search alpha, max atom move = 1 8.73237e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42021 | 0.42021 | 0.42021 | 0.0 | 83.28 Neigh | 0.021297 | 0.021297 | 0.021297 | 0.0 | 4.22 Comm | 0.015366 | 0.015366 | 0.015366 | 0.0 | 3.05 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.13 Other | | 0.04695 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1189613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189613 -329.80832 -329.80832 -161.5425 35.289861 -31.712972 -488.20439 -329.80832 0 1189700 -329.80985 -329.80985 -7.1463746 -15.769362 3.1355351 -8.8052967 -329.80985 0 1189800 -329.80987 -329.80987 -0.72953926 -0.62954964 0.49621241 -2.0552806 -329.80987 0 1189900 -329.80987 -329.80987 -0.44290024 -0.87235572 -0.30633304 -0.15001195 -329.80987 0 1190000 -329.80987 -329.80987 -0.039529408 -0.024394571 -0.0028874313 -0.091306222 -329.80987 0 1190100 -329.80987 -329.80987 -0.00071530694 0.0016878888 -0.017195776 0.013361966 -329.80987 0 1190200 -329.80987 -329.80987 0.0017055558 -0.0086699367 0.0032127695 0.010573835 -329.80987 0 1190300 -329.80987 -329.80987 2.4234889e-05 1.6705862e-05 -1.7174966e-05 7.317377e-05 -329.80987 0 1190400 -329.80987 -329.80987 6.8543727e-08 7.2629608e-08 6.0284793e-08 7.271678e-08 -329.80987 0 1190500 -329.80987 -329.80987 -1.440119e-08 -1.4163066e-08 -1.0805702e-08 -1.8234803e-08 -329.80987 0 1190588 -329.80987 -329.80987 -3.8932635e-09 -3.1169214e-09 -3.98207e-09 -4.5807991e-09 -329.80987 0 Loop time of 0.806627 on 1 procs for 975 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.808315719 -329.809868898 -329.809868898 Force two-norm initial, final = 0.629509 9.612e-12 Force max component initial, final = 0.606169 5.688e-12 Final line search alpha, max atom move = 1 5.688e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67991 | 0.67991 | 0.67991 | 0.0 | 84.29 Neigh | 0.025098 | 0.025098 | 0.025098 | 0.0 | 3.11 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 2.99 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.12 Other | | 0.07634 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190588 -329.85202 -329.85202 -208.90809 43.103772 -40.93174 -628.89631 -329.85202 0 1190600 -329.85426 -329.85426 141.86645 102.90116 349.47761 -26.779435 -329.85426 0 1190700 -329.85464 -329.85464 2.2387233 -7.6222574 11.478072 2.8603553 -329.85464 0 1190800 -329.85464 -329.85464 0.39208564 1.3059342 -2.1968804 2.0672031 -329.85464 0 1190900 -329.85464 -329.85464 -0.12155727 -0.70415888 -0.36823789 0.70772495 -329.85464 0 1191000 -329.85464 -329.85464 0.0069949693 -0.033714298 0.025764308 0.028934898 -329.85464 0 1191100 -329.85464 -329.85464 0.0016634099 0.0057513379 -0.0055144922 0.0047533839 -329.85464 0 1191200 -329.85464 -329.85464 0.00082192879 0.0074878456 0.00064459726 -0.0056666565 -329.85464 0 1191280 -329.85464 -329.85464 0.00021264227 0.00026326436 0.00029993511 7.4727333e-05 -329.85464 0 Loop time of 0.580507 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.852018443 -329.8546403 -329.8546403 Force two-norm initial, final = 0.81033 5.33515e-07 Force max component initial, final = 0.780742 3.72286e-07 Final line search alpha, max atom move = 1 3.72286e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47701 | 0.47701 | 0.47701 | 0.0 | 82.17 Neigh | 0.030802 | 0.030802 | 0.030802 | 0.0 | 5.31 Comm | 0.017976 | 0.017976 | 0.017976 | 0.0 | 3.10 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.12 Other | | 0.05388 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1191280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191280 -329.90567 -329.90567 -259.3276 36.082837 -49.184789 -764.88085 -329.90567 0 1191300 -329.90932 -329.90932 -43.985424 -22.149345 -44.719807 -65.08712 -329.90932 0 1191400 -329.90962 -329.90962 -2.7151109 -2.6484906 -3.6926761 -1.804166 -329.90962 0 1191500 -329.90963 -329.90963 -0.28898153 -0.73014701 0.36812993 -0.5049275 -329.90963 0 1191600 -329.90963 -329.90963 0.79982426 0.86092246 0.51794595 1.0206044 -329.90963 0 1191700 -329.90963 -329.90963 0.0038688095 0.0056362117 0.0073828857 -0.001412669 -329.90963 0 1191779 -329.90963 -329.90963 -9.9124108e-05 -0.00010742863 -7.6721171e-05 -0.00011322253 -329.90963 0 Loop time of 0.447369 on 1 procs for 499 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 = -329.905667256 -329.909628184 -329.909628184 Force two-norm initial, final = 0.983964 3.1941e-07 Force max component initial, final = 0.949378 1.40548e-07 Final line search alpha, max atom move = 1 1.40548e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35912 | 0.35912 | 0.35912 | 0.0 | 80.27 Neigh | 0.032935 | 0.032935 | 0.032935 | 0.0 | 7.36 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 3.17 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.11 Other | | 0.04055 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191779 -329.9694 -329.9694 -300.09685 34.031946 -53.271276 -881.05121 -329.9694 0 1191800 -329.97436 -329.97436 -23.082307 -26.454501 -27.989048 -14.803372 -329.97436 0 1191900 -329.97479 -329.97479 6.8415353 6.4031995 5.7229114 8.398495 -329.97479 0 1192000 -329.97479 -329.97479 -0.37577405 -0.26246549 -0.11036023 -0.75449643 -329.97479 0 1192100 -329.97479 -329.97479 0.026842201 0.041033508 0.12620478 -0.086711682 -329.97479 0 1192200 -329.97479 -329.97479 0.0004299974 0.00024758344 0.00014907145 0.00089333731 -329.97479 0 1192300 -329.97479 -329.97479 6.5050873e-05 6.1217927e-05 7.8310206e-05 5.5624487e-05 -329.97479 0 1192400 -329.97479 -329.97479 7.0283155e-09 3.7472969e-09 -2.3829208e-08 4.1166858e-08 -329.97479 0 1192500 -329.97479 -329.97479 6.237694e-09 6.5879399e-09 5.8078291e-09 6.3173129e-09 -329.97479 0 1192512 -329.97479 -329.97479 4.355539e-09 -3.2993843e-10 6.5268888e-09 6.8696667e-09 -329.97479 0 Loop time of 0.654876 on 1 procs for 733 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 = -329.969396312 -329.974794532 -329.974794532 Force two-norm initial, final = 1.13267 1.80934e-11 Force max component initial, final = 1.09331 8.52587e-12 Final line search alpha, max atom move = 1 8.52587e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52705 | 0.52705 | 0.52705 | 0.0 | 80.48 Neigh | 0.044773 | 0.044773 | 0.044773 | 0.0 | 6.84 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 3.17 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.06133 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 104 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 : 1192512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192512 -330.04198 -330.04198 -321.87618 44.456569 -52.017468 -958.06763 -330.04198 0 1192600 -330.04854 -330.04854 -16.000491 -41.017234 17.00998 -23.994219 -330.04854 0 1192700 -330.04862 -330.04862 -2.1270204 -2.4450998 -2.8099345 -1.126027 -330.04862 0 1192800 -330.04862 -330.04862 0.69296674 0.94887643 0.76899001 0.36103378 -330.04862 0 1192900 -330.04862 -330.04862 0.33541746 0.3614626 0.52121156 0.12357823 -330.04862 0 1193000 -330.04862 -330.04862 -0.057554101 0.024734184 -0.085922925 -0.11147356 -330.04862 0 1193100 -330.04862 -330.04862 -0.043864678 -0.06870497 -0.27723977 0.2143507 -330.04862 0 1193200 -330.04862 -330.04862 0.073613192 0.086430723 0.047709939 0.086698913 -330.04862 0 1193300 -330.04862 -330.04862 0.0006012909 -0.002842151 0.0032565109 0.0013895128 -330.04862 0 1193400 -330.04862 -330.04862 6.3068927e-06 -6.3967218e-05 9.505282e-05 -1.2164924e-05 -330.04862 0 1193500 -330.04862 -330.04862 3.3485277e-06 1.9621608e-06 4.6199399e-06 3.4634823e-06 -330.04862 0 1193600 -330.04862 -330.04862 -8.3381909e-08 2.5334144e-08 -1.3135884e-07 -1.4412104e-07 -330.04862 0 1193695 -330.04862 -330.04862 6.8535463e-10 8.9265544e-10 1.1389166e-09 2.4491837e-11 -330.04862 0 Loop time of 0.985272 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041983936 -330.048619453 -330.048619453 Force two-norm initial, final = 1.2324 2.62986e-12 Force max component initial, final = 1.18855 1.41251e-12 Final line search alpha, max atom move = 1 1.41251e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8155 | 0.8155 | 0.8155 | 0.0 | 82.77 Neigh | 0.046558 | 0.046558 | 0.046558 | 0.0 | 4.73 Comm | 0.030235 | 0.030235 | 0.030235 | 0.0 | 3.07 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.13 Other | | 0.09149 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 117 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 : 1193695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193695 -330.1201 -330.1201 -327.36109 51.468747 -48.822822 -984.7292 -330.1201 0 1193700 -330.12548 -330.12548 -199.43491 -772.29744 -21.965101 195.9578 -330.12548 0 1193800 -330.12749 -330.12749 18.290602 -2.5521484 13.182312 44.241642 -330.12749 0 1193900 -330.12752 -330.12752 -0.52896242 -0.59100095 -0.020282571 -0.97560374 -330.12752 0 1194000 -330.12752 -330.12752 -1.3402472 1.2169711 -0.76309888 -4.4746138 -330.12752 0 1194100 -330.12752 -330.12752 0.19969187 0.20393595 0.21050908 0.1846306 -330.12752 0 1194200 -330.12752 -330.12752 -0.01547353 -0.005838303 -0.0023150874 -0.0382672 -330.12752 0 1194300 -330.12752 -330.12752 -0.0047354631 -0.016895779 -0.0055438579 0.0082332471 -330.12752 0 1194400 -330.12752 -330.12752 7.9271505e-05 -0.0016001727 0.00183513 2.8572094e-06 -330.12752 0 1194500 -330.12752 -330.12752 3.3110687e-07 4.2502187e-06 4.1702783e-06 -7.4271764e-06 -330.12752 0 1194600 -330.12752 -330.12752 -1.3019542e-08 -1.1006448e-08 -1.501702e-08 -1.3035158e-08 -330.12752 0 1194606 -330.12752 -330.12752 2.6583513e-09 1.2703821e-08 9.7812376e-09 -1.4510005e-08 -330.12752 0 Loop time of 0.794283 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.120102642 -330.127518666 -330.127518666 Force two-norm initial, final = 1.26854 3.08275e-11 Force max component initial, final = 1.22127 1.79995e-11 Final line search alpha, max atom move = 1 1.79995e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64981 | 0.64981 | 0.64981 | 0.0 | 81.81 Neigh | 0.044374 | 0.044374 | 0.044374 | 0.0 | 5.59 Comm | 0.024762 | 0.024762 | 0.024762 | 0.0 | 3.12 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.13 Other | | 0.07416 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194606 -330.19855 -330.19855 -322.7446 37.891537 -46.69398 -959.43136 -330.19855 0 1194700 -330.20609 -330.20609 23.30989 33.552992 11.354977 25.021701 -330.20609 0 1194800 -330.20612 -330.20612 -0.43588481 -1.1737336 0.23188284 -0.36580369 -330.20612 0 1194900 -330.20612 -330.20612 0.013598037 0.061664341 0.02381976 -0.044689989 -330.20612 0 1195000 -330.20612 -330.20612 -0.006469152 -0.0028972116 -0.0041040771 -0.012406167 -330.20612 0 1195058 -330.20612 -330.20612 -0.0043508957 -0.001718589 -0.0070308047 -0.0043032934 -330.20612 0 Loop time of 0.382137 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 = -330.198549227 -330.206119196 -330.206119196 Force two-norm initial, final = 1.23755 1.07608e-05 Force max component initial, final = 1.18956 8.71499e-06 Final line search alpha, max atom move = 1 8.71499e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30174 | 0.30174 | 0.30174 | 0.0 | 78.96 Neigh | 0.034675 | 0.034675 | 0.034675 | 0.0 | 9.07 Comm | 0.012248 | 0.012248 | 0.012248 | 0.0 | 3.21 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.11 Other | | 0.03298 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1195058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195058 -330.27085 -330.27085 -306.4582 1.7868867 -44.271265 -876.89021 -330.27085 0 1195100 -330.27752 -330.27752 -31.954692 -37.744291 -21.53738 -36.582404 -330.27752 0 1195200 -330.27774 -330.27774 13.524118 8.1440443 19.027694 13.400617 -330.27774 0 1195300 -330.27775 -330.27775 -1.3939133 0.011766227 -0.81875959 -3.3747464 -330.27775 0 1195400 -330.27775 -330.27775 -0.57030694 -0.36406291 -1.3421627 -0.0046952383 -330.27775 0 1195500 -330.27775 -330.27775 -0.050463187 -0.061871547 -0.048118519 -0.041399496 -330.27775 0 1195562 -330.27775 -330.27775 -0.033153541 -0.017167054 -0.044209702 -0.038083868 -330.27775 0 Loop time of 0.483025 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270852604 -330.277746709 -330.277746709 Force two-norm initial, final = 1.13241 0.000107124 Force max component initial, final = 1.08692 5.4785e-05 Final line search alpha, max atom move = 1 5.4785e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36933 | 0.36933 | 0.36933 | 0.0 | 76.46 Neigh | 0.054007 | 0.054007 | 0.054007 | 0.0 | 11.18 Comm | 0.016151 | 0.016151 | 0.016151 | 0.0 | 3.34 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.12 Other | | 0.04284 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 134 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 : 1195562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195562 -330.32975 -330.32975 -265.34989 -44.166087 -36.265167 -715.61842 -330.32975 0 1195600 -330.33465 -330.33465 -1.8255483 -5.2201499 3.5596214 -3.8161164 -330.33465 0 1195700 -330.33487 -330.33487 3.5236685 2.8661724 4.1403068 3.5645264 -330.33487 0 1195800 -330.33488 -330.33488 -0.57678508 -0.062589731 -0.19900618 -1.4687593 -330.33488 0 1195900 -330.33488 -330.33488 0.22705977 0.24827038 0.17981075 0.25309817 -330.33488 0 1196000 -330.33488 -330.33488 0.02709778 0.025366459 0.027205266 0.028721616 -330.33488 0 1196100 -330.33488 -330.33488 0.005373261 0.0058181896 0.0061600653 0.0041415281 -330.33488 0 1196200 -330.33488 -330.33488 0.00055160645 0.0032971528 -0.0032672389 0.0016249054 -330.33488 0 1196300 -330.33488 -330.33488 6.564925e-06 3.3226872e-06 1.4572146e-05 1.799942e-06 -330.33488 0 1196314 -330.33488 -330.33488 4.2892678e-05 3.0913702e-05 3.5739473e-05 6.2024858e-05 -330.33488 0 Loop time of 0.643009 on 1 procs for 752 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 = -330.329748658 -330.33488097 -330.33488097 Force two-norm initial, final = 0.927305 1.18519e-07 Force max component initial, final = 0.886785 7.68752e-08 Final line search alpha, max atom move = 1 7.68752e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52852 | 0.52852 | 0.52852 | 0.0 | 82.19 Neigh | 0.034084 | 0.034084 | 0.034084 | 0.0 | 5.30 Comm | 0.019888 | 0.019888 | 0.019888 | 0.0 | 3.09 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.11 Other | | 0.05964 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1196314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196314 -330.36804 -330.36804 -177.31494 -74.756444 -14.617465 -442.5709 -330.36804 0 1196400 -330.37033 -330.37033 5.8192958 2.8164287 1.8071217 12.834337 -330.37033 0 1196500 -330.37038 -330.37038 0.14972369 0.13924645 -0.18960561 0.49953023 -330.37038 0 1196600 -330.37038 -330.37038 1.1589403 2.0400765 -1.0226958 2.4594403 -330.37038 0 1196700 -330.37038 -330.37038 0.091561987 0.60488475 0.28946946 -0.61966825 -330.37038 0 1196800 -330.37038 -330.37038 0.040033176 0.053988899 0.027866391 0.038244238 -330.37038 0 1196900 -330.37038 -330.37038 0.00013430706 0.00020027052 -0.00048681452 0.00068946519 -330.37038 0 1197000 -330.37038 -330.37038 -5.2594839e-07 5.6131759e-07 -7.9605639e-07 -1.3431064e-06 -330.37038 0 1197016 -330.37038 -330.37038 -1.0122097e-07 5.7438914e-07 -1.3654386e-06 4.8738653e-07 -330.37038 0 Loop time of 0.610041 on 1 procs for 702 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 = -330.368039492 -330.370376574 -330.370376574 Force two-norm initial, final = 0.581326 2.05776e-09 Force max component initial, final = 0.548296 1.69126e-09 Final line search alpha, max atom move = 1 1.69126e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48994 | 0.48994 | 0.48994 | 0.0 | 80.31 Neigh | 0.044652 | 0.044652 | 0.044652 | 0.0 | 7.32 Comm | 0.019146 | 0.019146 | 0.019146 | 0.0 | 3.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.12 Other | | 0.05546 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1197016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197016 -330.38035 -330.38035 -22.494502 -65.9349 31.357878 -32.906484 -330.38035 0 1197100 -330.38058 -330.38058 -0.49127883 -0.25277378 0.18113147 -1.4021942 -330.38058 0 1197200 -330.38059 -330.38059 -0.052010232 -0.53393779 0.4371023 -0.059195197 -330.38059 0 1197300 -330.38059 -330.38059 0.096871783 0.10296266 -0.043307542 0.23096023 -330.38059 0 1197400 -330.38059 -330.38059 -0.0582112 -0.04288731 -0.051961415 -0.079784873 -330.38059 0 1197500 -330.38059 -330.38059 0.0018408878 0.0023583714 0.0008303174 0.0023339745 -330.38059 0 1197600 -330.38059 -330.38059 1.1522527e-05 -1.202906e-05 -5.5747593e-05 0.00010234423 -330.38059 0 1197700 -330.38059 -330.38059 1.1987153e-08 -1.6494801e-07 -3.4788444e-07 5.4879392e-07 -330.38059 0 1197800 -330.38059 -330.38059 -1.1396231e-07 -1.5136273e-07 -6.4221083e-08 -1.2630311e-07 -330.38059 0 1197831 -330.38059 -330.38059 -1.5154199e-09 3.303979e-09 -6.2668154e-09 -1.5834232e-09 -330.38059 0 Loop time of 0.660925 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.380349812 -330.380589143 -330.380589143 Force two-norm initial, final = 0.113563 9.7235e-12 Force max component initial, final = 0.0816713 7.76184e-12 Final line search alpha, max atom move = 1 7.76184e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55943 | 0.55943 | 0.55943 | 0.0 | 84.64 Neigh | 0.01865 | 0.01865 | 0.01865 | 0.0 | 2.82 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 2.93 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.13 Other | | 0.06249 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1197831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197831 -330.36432 -330.36432 156.4559 -51.423361 96.525705 424.26534 -330.36432 0 1197900 -330.36581 -330.36581 -1.2261901 -1.6139362 -2.0151915 -0.049442725 -330.36581 0 1198000 -330.36583 -330.36583 -0.11428221 -0.062377026 -0.17826472 -0.10220489 -330.36583 0 1198100 -330.36583 -330.36583 -0.14643622 -0.14854784 -0.11541599 -0.17534482 -330.36583 0 1198200 -330.36583 -330.36583 0.0012021007 -0.026880136 0.39333958 -0.36285314 -330.36583 0 1198300 -330.36583 -330.36583 0.0096999227 0.0076379777 0.0062683138 0.015193477 -330.36583 0 1198400 -330.36583 -330.36583 -0.039031677 -0.03815517 -0.046710817 -0.032229045 -330.36583 0 1198500 -330.36583 -330.36583 0.0008526502 0.0010532663 0.0010562708 0.00044841344 -330.36583 0 1198600 -330.36583 -330.36583 7.9704632e-05 4.6848208e-05 0.00010272837 8.9537319e-05 -330.36583 0 1198700 -330.36583 -330.36583 -3.7371243e-09 2.1253541e-09 -1.1104403e-08 -2.2323242e-09 -330.36583 0 1198787 -330.36583 -330.36583 7.9269097e-10 -4.6400958e-09 -1.5039281e-09 8.5220969e-09 -330.36583 0 Loop time of 0.825242 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364318733 -330.365826201 -330.365826201 Force two-norm initial, final = 0.564448 1.2614e-11 Force max component initial, final = 0.525509 1.05545e-11 Final line search alpha, max atom move = 1 1.05545e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69761 | 0.69761 | 0.69761 | 0.0 | 84.53 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.45 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 3.01 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.12 Other | | 0.0814 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1198787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198787 -330.32669 -330.32669 245.91276 -76.38749 135.38474 678.74102 -330.32669 0 1198800 -330.32978 -330.32978 17.743116 18.187711 25.569737 9.4719004 -330.32978 0 1198900 -330.33016 -330.33016 3.9580287 6.0016494 4.6372607 1.2351759 -330.33016 0 1199000 -330.33017 -330.33017 1.6587613 2.440166 2.9972281 -0.46111021 -330.33017 0 1199100 -330.33017 -330.33017 0.17838535 -0.13626922 0.49041326 0.181012 -330.33017 0 1199200 -330.33017 -330.33017 0.077781718 -0.024546276 0.27697965 -0.019088219 -330.33017 0 1199300 -330.33017 -330.33017 0.00010195183 0.00051480788 -0.00045594678 0.00024699439 -330.33017 0 1199400 -330.33017 -330.33017 9.0021628e-05 2.4677521e-05 8.4505061e-05 0.0001608823 -330.33017 0 1199431 -330.33017 -330.33017 -6.7984596e-05 -0.00010412451 0.00016573451 -0.00026556379 -330.33017 0 Loop time of 0.548292 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.32668768 -330.330172048 -330.330172048 Force two-norm initial, final = 0.896875 4.10279e-07 Force max component initial, final = 0.840808 3.28917e-07 Final line search alpha, max atom move = 1 3.28917e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44782 | 0.44782 | 0.44782 | 0.0 | 81.67 Neigh | 0.032106 | 0.032106 | 0.032106 | 0.0 | 5.86 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 3.13 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.12 Other | | 0.05044 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 1199431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199431 -330.27597 -330.27597 280.60281 -105.33689 150.98904 796.15628 -330.27597 0 1199500 -330.28044 -330.28044 13.36003 8.7816919 25.042963 6.255435 -330.28044 0 1199600 -330.28055 -330.28055 -0.36738832 -0.044169056 -0.010829275 -1.0471666 -330.28055 0 1199700 -330.28055 -330.28055 -0.14142196 -0.039180582 -0.33548506 -0.049600243 -330.28055 0 1199800 -330.28055 -330.28055 0.14478299 0.15291881 0.076213395 0.20521677 -330.28055 0 1199900 -330.28055 -330.28055 0.18080334 -0.13271306 0.27415934 0.40096374 -330.28055 0 1200000 -330.28055 -330.28055 0.052158913 0.06746813 0.069034371 0.019974238 -330.28055 0 1200100 -330.28055 -330.28055 0.072917174 0.10064155 -0.014976859 0.13308683 -330.28055 0 1200200 -330.28055 -330.28055 -0.044839611 0.0063114888 -0.12944524 -0.011385081 -330.28055 0 1200300 -330.28055 -330.28055 0.027204807 0.039123637 0.0063104875 0.036180296 -330.28055 0 1200345 -330.28055 -330.28055 0.00094925763 0.001064537 0.0021195214 -0.00033628557 -330.28055 0 Loop time of 0.791538 on 1 procs for 914 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 = -330.275968478 -330.280549502 -330.280549502 Force two-norm initial, final = 1.05246 3.03596e-06 Force max component initial, final = 0.986426 2.62631e-06 Final line search alpha, max atom move = 1 2.62631e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65425 | 0.65425 | 0.65425 | 0.0 | 82.66 Neigh | 0.036731 | 0.036731 | 0.036731 | 0.0 | 4.64 Comm | 0.024279 | 0.024279 | 0.024279 | 0.0 | 3.07 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.12 Other | | 0.07512 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 91 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 : 1200345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200345 -330.21905 -330.21905 285.7427 -121.64438 151.40957 827.46291 -330.21905 0 1200400 -330.22374 -330.22374 43.598254 67.792709 10.491464 52.51059 -330.22374 0 1200500 -330.22383 -330.22383 1.2362163 -0.93906807 3.7226334 0.9250835 -330.22383 0 1200600 -330.22383 -330.22383 0.58938566 1.0482971 0.66645812 0.053401771 -330.22383 0 1200700 -330.22383 -330.22383 -0.0002122868 0.0049836067 0.007477563 -0.01309803 -330.22383 0 1200800 -330.22383 -330.22383 0.058990596 0.077783738 0.052591988 0.046596061 -330.22383 0 1200896 -330.22383 -330.22383 0.0024847732 0.0061788435 -0.0027978565 0.0040733326 -330.22383 0 Loop time of 0.489449 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.219046397 -330.223830827 -330.223830827 Force two-norm initial, final = 1.09421 1.01546e-05 Force max component initial, final = 1.02541 7.6605e-06 Final line search alpha, max atom move = 1 7.6605e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39614 | 0.39614 | 0.39614 | 0.0 | 80.94 Neigh | 0.031944 | 0.031944 | 0.031944 | 0.0 | 6.53 Comm | 0.015322 | 0.015322 | 0.015322 | 0.0 | 3.13 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.11 Other | | 0.04539 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 1200896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200896 -330.16148 -330.16148 274.80409 -118.2701 142.79157 799.89079 -330.16148 0 1200900 -330.16255 -330.16255 -252.50323 -426.74603 -685.9974 355.23373 -330.16255 0 1201000 -330.16582 -330.16582 1.5526171 5.2200594 11.739529 -12.301737 -330.16582 0 1201100 -330.16583 -330.16583 -0.11685523 -0.15699091 -0.17693446 -0.01664034 -330.16583 0 1201200 -330.16583 -330.16583 0.0023548001 0.25354257 -0.41539234 0.16891416 -330.16583 0 1201300 -330.16583 -330.16583 -0.002339703 -0.0026097375 -0.0020480419 -0.0023613296 -330.16583 0 1201337 -330.16583 -330.16583 -9.0783108e-05 0.0027218621 0.0009002204 -0.0038944319 -330.16583 0 Loop time of 0.377004 on 1 procs for 441 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.161481491 -330.165832112 -330.165832112 Force two-norm initial, final = 1.05651 6.02516e-06 Force max component initial, final = 0.991432 4.82621e-06 Final line search alpha, max atom move = 1 4.82621e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29379 | 0.29379 | 0.29379 | 0.0 | 77.93 Neigh | 0.03729 | 0.03729 | 0.03729 | 0.0 | 9.89 Comm | 0.01221 | 0.01221 | 0.01221 | 0.0 | 3.24 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.12 Other | | 0.03319 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1201337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201337 -330.10764 -330.10764 254.63014 -95.28366 129.15519 730.01888 -330.10764 0 1201400 -330.11115 -330.11115 1.2493857 4.7198846 -3.6307569 2.6590294 -330.11115 0 1201500 -330.11119 -330.11119 0.37712948 2.3053004 0.10232448 -1.2762365 -330.11119 0 1201600 -330.11119 -330.11119 -1.0964121 -1.6461525 -1.0733311 -0.56975259 -330.11119 0 1201700 -330.11119 -330.11119 -0.61120238 -0.55154037 -0.48311703 -0.79894974 -330.11119 0 1201800 -330.11119 -330.11119 0.0070191329 0.0085541124 0.0045981672 0.0079051192 -330.11119 0 1201900 -330.11119 -330.11119 4.6262538e-05 4.5910727e-05 2.4973797e-05 6.790309e-05 -330.11119 0 1202000 -330.11119 -330.11119 1.3003377e-07 1.2776973e-07 8.5827292e-07 -5.9594135e-07 -330.11119 0 1202100 -330.11119 -330.11119 1.2715591e-08 3.9197117e-08 1.1537047e-08 -1.258739e-08 -330.11119 0 1202184 -330.11119 -330.11119 -2.0823232e-10 -6.0882617e-10 -2.0462744e-09 2.0304036e-09 -330.11119 0 Loop time of 0.73341 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 = -330.107642615 -330.111193061 -330.111193061 Force two-norm initial, final = 0.961353 5.0594e-12 Force max component initial, final = 0.905004 2.53712e-12 Final line search alpha, max atom move = 1 2.53712e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61172 | 0.61172 | 0.61172 | 0.0 | 83.41 Neigh | 0.027427 | 0.027427 | 0.027427 | 0.0 | 3.74 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 3.05 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.13 Other | | 0.07079 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1202184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202184 -330.06076 -330.06076 224.83482 -64.547532 110.82431 628.22767 -330.06076 0 1202200 -330.06312 -330.06312 -188.20894 -96.23014 -270.15868 -198.238 -330.06312 0 1202300 -330.06335 -330.06335 -13.209542 -20.668371 -18.210092 -0.75016229 -330.06335 0 1202400 -330.06336 -330.06336 0.53360416 -0.82450416 0.41002743 2.0152892 -330.06336 0 1202500 -330.06336 -330.06336 0.080444921 0.1828992 0.001316217 0.057119341 -330.06336 0 1202544 -330.06336 -330.06336 -3.0040541e-05 0.00031492463 0.00076333114 -0.0011683774 -330.06336 0 Loop time of 0.318349 on 1 procs for 360 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 = -330.060763827 -330.063356728 -330.063356728 Force two-norm initial, final = 0.82438 1.09929e-05 Force max component initial, final = 0.77896 2.67697e-06 Final line search alpha, max atom move = 1 2.67697e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25226 | 0.25226 | 0.25226 | 0.0 | 79.24 Neigh | 0.026515 | 0.026515 | 0.026515 | 0.0 | 8.33 Comm | 0.01044 | 0.01044 | 0.01044 | 0.0 | 3.28 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.12 Other | | 0.02868 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1202544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202544 -330.02284 -330.02284 183.87738 -38.438386 87.067515 503.003 -330.02284 0 1202600 -330.02446 -330.02446 -0.6839765 -6.1096392 2.6252226 1.4324871 -330.02446 0 1202700 -330.02449 -330.02449 -0.80378249 2.3953583 -3.1138076 -1.6928981 -330.02449 0 1202800 -330.02449 -330.02449 -0.40989789 -0.65453672 0.42260734 -0.99776429 -330.02449 0 1202900 -330.02449 -330.02449 0.29073792 0.11554545 0.40227964 0.35438867 -330.02449 0 1203000 -330.02449 -330.02449 0.1111604 0.11519927 0.44105176 -0.22276983 -330.02449 0 1203020 -330.02449 -330.02449 0.02851765 0.088040749 -0.017405696 0.014917896 -330.02449 0 Loop time of 0.394404 on 1 procs for 476 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 = -330.022839802 -330.024486506 -330.024486506 Force two-norm initial, final = 0.657895 0.000114374 Force max component initial, final = 0.623797 0.000109208 Final line search alpha, max atom move = 1 0.000109208 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31753 | 0.31753 | 0.31753 | 0.0 | 80.51 Neigh | 0.028676 | 0.028676 | 0.028676 | 0.0 | 7.27 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 3.16 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.11 Other | | 0.03524 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1203020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203020 -329.99497 -329.99497 137.0044 -14.10342 60.441411 364.67521 -329.99497 0 1203100 -329.99582 -329.99582 -1.0322299 0.29329073 -1.4339781 -1.9560023 -329.99582 0 1203200 -329.99583 -329.99583 -0.6471324 0.47373323 -1.6541265 -0.76100387 -329.99583 0 1203300 -329.99583 -329.99583 -0.0027539642 0.033122773 -0.018569071 -0.022815595 -329.99583 0 1203400 -329.99583 -329.99583 0.0083581366 0.0012025693 0.012802328 0.011069512 -329.99583 0 1203472 -329.99583 -329.99583 -0.00013927026 -0.0016188121 -0.00038202431 0.0015830256 -329.99583 0 Loop time of 0.3831 on 1 procs for 452 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 = -329.994969845 -329.995828674 -329.995828674 Force two-norm initial, final = 0.475093 2.85864e-06 Force max component initial, final = 0.452317 2.00816e-06 Final line search alpha, max atom move = 1 2.00816e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31427 | 0.31427 | 0.31427 | 0.0 | 82.03 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 5.32 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 3.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.12 Other | | 0.03596 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203472 -329.97803 -329.97803 85.851444 4.7964955 34.193722 218.56411 -329.97803 0 1203500 -329.97832 -329.97832 5.0229825 9.8921437 3.7291283 1.4476755 -329.97832 0 1203600 -329.97834 -329.97834 -0.57275697 -0.085938395 -0.12540132 -1.5069312 -329.97834 0 1203700 -329.97834 -329.97834 0.33314701 0.60579335 0.31187492 0.081772755 -329.97834 0 1203800 -329.97834 -329.97834 0.31284096 0.35221345 -0.10517736 0.6914868 -329.97834 0 1203900 -329.97834 -329.97834 0.079685536 0.17899645 0.099406436 -0.039346278 -329.97834 0 1204000 -329.97834 -329.97834 -0.0075564999 -0.015554159 -0.038814588 0.031699247 -329.97834 0 1204100 -329.97834 -329.97834 0.078288188 0.067293687 0.10240022 0.065170659 -329.97834 0 1204200 -329.97834 -329.97834 0.0072728009 -0.018731842 0.027141862 0.013408383 -329.97834 0 1204300 -329.97834 -329.97834 -1.6383776e-05 -2.3489747e-05 -2.2655396e-05 -3.006183e-06 -329.97834 0 Loop time of 0.677038 on 1 procs for 828 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.978031823 -329.978338472 -329.978338472 Force two-norm initial, final = 0.283863 5.65041e-08 Force max component initial, final = 0.271122 2.91406e-08 Final line search alpha, max atom move = 1 2.91406e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5751 | 0.5751 | 0.5751 | 0.0 | 84.94 Neigh | 0.014601 | 0.014601 | 0.014601 | 0.0 | 2.16 Comm | 0.020381 | 0.020381 | 0.020381 | 0.0 | 3.01 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.12 Other | | 0.06594 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204300 -329.97267 -329.97267 25.63239 3.3567144 8.8335228 64.706933 -329.97267 0 1204400 -329.9727 -329.9727 -1.1080148 -1.0723422 -1.1294124 -1.1222898 -329.9727 0 1204500 -329.9727 -329.9727 -0.092821342 0.049775774 0.31883402 -0.64707382 -329.9727 0 1204600 -329.9727 -329.9727 0.25371335 0.38941118 0.22736925 0.14435962 -329.9727 0 1204700 -329.9727 -329.9727 -0.090571404 0.3002773 -0.22649232 -0.34549919 -329.9727 0 1204800 -329.9727 -329.9727 -0.0076493222 0.02081339 -0.064979116 0.021217759 -329.9727 0 1204900 -329.9727 -329.9727 -0.0018267238 -0.0056030932 0.0021948092 -0.0020718874 -329.9727 0 1205000 -329.9727 -329.9727 -0.016723307 -0.021672913 -0.016020685 -0.012476325 -329.9727 0 1205073 -329.9727 -329.9727 -0.0027717971 -0.0023768726 -0.0030327109 -0.0029058079 -329.9727 0 Loop time of 0.609419 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.972667143 -329.972700564 -329.972700564 Force two-norm initial, final = 0.0842997 6.54418e-06 Force max component initial, final = 0.0802728 3.76236e-06 Final line search alpha, max atom move = 1 3.76236e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52331 | 0.52331 | 0.52331 | 0.0 | 85.87 Neigh | 0.0076556 | 0.0076556 | 0.0076556 | 0.0 | 1.26 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 2.97 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.13 Other | | 0.05943 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205073 -329.97898 -329.97898 -38.073875 -7.4694526 -16.09647 -90.655703 -329.97898 0 1205100 -329.97906 -329.97906 -1.0235997 8.6085288 -4.9154087 -6.7639192 -329.97906 0 1205200 -329.97906 -329.97906 -1.780629 -1.7317019 0.13167433 -3.7418594 -329.97906 0 1205300 -329.97906 -329.97906 0.48510355 0.65910169 0.36699598 0.42921299 -329.97906 0 1205367 -329.97906 -329.97906 0.048214056 0.052268317 0.048073856 0.044299994 -329.97906 0 Loop time of 0.243478 on 1 procs for 294 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.978979495 -329.979062693 -329.979062693 Force two-norm initial, final = 0.121144 0.000118736 Force max component initial, final = 0.112466 6.48416e-05 Final line search alpha, max atom move = 1 6.48416e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20474 | 0.20474 | 0.20474 | 0.0 | 84.09 Neigh | 0.0077302 | 0.0077302 | 0.0077302 | 0.0 | 3.17 Comm | 0.00737 | 0.00737 | 0.00737 | 0.0 | 3.03 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.12 Other | | 0.02327 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1205367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205367 -329.99657 -329.99657 -93.967421 -2.2572258 -41.082373 -238.56266 -329.99657 0 1205400 -329.99699 -329.99699 3.7864391 4.2088532 20.992555 -13.842091 -329.99699 0 1205500 -329.99701 -329.99701 0.0064744243 0.35676039 -0.068603618 -0.2687335 -329.99701 0 1205600 -329.99701 -329.99701 0.12366053 0.1325326 -0.016369785 0.25481877 -329.99701 0 1205700 -329.99701 -329.99701 0.00062090147 2.2875043e-05 0.0043376508 -0.0024978214 -329.99701 0 1205800 -329.99701 -329.99701 -6.5165395e-05 -0.00031508383 0.00015723233 -3.7644688e-05 -329.99701 0 1205900 -329.99701 -329.99701 -2.7419279e-07 1.295837e-07 -1.0464376e-06 9.4275517e-08 -329.99701 0 1206000 -329.99701 -329.99701 -5.2059326e-09 -8.6360572e-09 -2.8387641e-09 -4.1429766e-09 -329.99701 0 Loop time of 0.547201 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 = -329.996568956 -329.997011118 -329.997011118 Force two-norm initial, final = 0.312882 1.25296e-11 Force max component initial, final = 0.295948 1.07124e-11 Final line search alpha, max atom move = 1 1.07124e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46175 | 0.46175 | 0.46175 | 0.0 | 84.38 Neigh | 0.0143 | 0.0143 | 0.0143 | 0.0 | 2.61 Comm | 0.01654 | 0.01654 | 0.01654 | 0.0 | 3.02 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.13 Other | | 0.05381 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1206000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206000 -330.02473 -330.02473 -142.96006 16.017814 -66.513155 -378.38485 -330.02473 0 1206100 -330.02579 -330.02579 -0.011755183 -1.8383035 0.55694031 1.2460976 -330.02579 0 1206200 -330.0258 -330.0258 -1.0430382 -0.49795564 -2.0468636 -0.58429543 -330.0258 0 1206300 -330.0258 -330.0258 0.068902317 0.22995774 -0.092786725 0.069535939 -330.0258 0 1206400 -330.0258 -330.0258 -0.0014664002 -0.0017047252 -0.0016640752 -0.0010304002 -330.0258 0 1206500 -330.0258 -330.0258 6.7456177e-07 -9.3428253e-07 9.9250079e-07 1.9654671e-06 -330.0258 0 1206505 -330.0258 -330.0258 -2.0695048e-07 -4.3166174e-06 -3.0933302e-06 6.7890961e-06 -330.0258 0 Loop time of 0.431854 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.024728926 -330.025795336 -330.025795336 Force two-norm initial, final = 0.495391 3.33539e-08 Force max component initial, final = 0.469365 8.42181e-09 Final line search alpha, max atom move = 1 8.42181e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35411 | 0.35411 | 0.35411 | 0.0 | 82.00 Neigh | 0.022616 | 0.022616 | 0.022616 | 0.0 | 5.24 Comm | 0.01353 | 0.01353 | 0.01353 | 0.0 | 3.13 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.041 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1206505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206505 -330.06272 -330.06272 -189.33061 33.527899 -90.709991 -510.80974 -330.06272 0 1206600 -330.06463 -330.06463 5.1330735 21.509265 -10.385174 4.2751297 -330.06463 0 1206700 -330.06464 -330.06464 0.04907093 0.097880445 0.15333053 -0.10399819 -330.06464 0 1206800 -330.06464 -330.06464 -0.056775307 -0.19911398 -0.16922187 0.19800993 -330.06464 0 1206900 -330.06464 -330.06464 0.0028571933 0.0050913496 0.005596432 -0.0021162015 -330.06464 0 1207000 -330.06464 -330.06464 4.2404394e-07 4.8331352e-07 5.2893062e-07 2.5988768e-07 -330.06464 0 1207072 -330.06464 -330.06464 -1.8604723e-08 -1.0888777e-08 -1.9646451e-08 -2.527894e-08 -330.06464 0 Loop time of 0.470561 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.06271651 -330.064638054 -330.064638054 Force two-norm initial, final = 0.668551 4.46798e-11 Force max component initial, final = 0.633552 3.13553e-11 Final line search alpha, max atom move = 1 3.13553e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38676 | 0.38676 | 0.38676 | 0.0 | 82.19 Neigh | 0.024358 | 0.024358 | 0.024358 | 0.0 | 5.18 Comm | 0.014723 | 0.014723 | 0.014723 | 0.0 | 3.13 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.11 Other | | 0.04409 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1207072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207072 -330.10952 -330.10952 -228.02748 54.072349 -110.27597 -627.87882 -330.10952 0 1207100 -330.11226 -330.11226 -7.3965591 -24.93824 -33.940474 36.689037 -330.11226 0 1207200 -330.11242 -330.11242 -2.1295793 0.11578058 -0.698578 -5.8059405 -330.11242 0 1207300 -330.11243 -330.11243 -0.50820953 -0.079197237 -1.0338829 -0.41154843 -330.11243 0 1207400 -330.11243 -330.11243 -0.15639399 -0.1563 -0.077899086 -0.23498289 -330.11243 0 1207500 -330.11243 -330.11243 0.16534299 0.154121 0.38180612 -0.039898142 -330.11243 0 1207600 -330.11243 -330.11243 0.013499775 0.01635631 -0.0090778744 0.033220889 -330.11243 0 1207700 -330.11243 -330.11243 -0.0083267301 -0.012717384 -0.01499704 0.0027342332 -330.11243 0 1207800 -330.11243 -330.11243 -0.0046803676 -0.0046871803 -0.0046819433 -0.0046719792 -330.11243 0 1207900 -330.11243 -330.11243 -8.8789556e-06 -8.9696913e-06 -8.6108114e-06 -9.0563641e-06 -330.11243 0 1208000 -330.11243 -330.11243 -6.5544934e-09 -2.297322e-08 -3.4823639e-10 3.6579764e-09 -330.11243 0 1208100 -330.11243 -330.11243 1.1117563e-09 -9.571226e-10 6.6277574e-10 3.6296157e-09 -330.11243 0 1208104 -330.11243 -330.11243 1.2050327e-09 2.9114394e-09 2.8553784e-10 4.1812097e-10 -330.11243 0 Loop time of 0.879536 on 1 procs for 1032 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 = -330.109518254 -330.112426316 -330.112426316 Force two-norm initial, final = 0.821683 4.27327e-12 Force max component initial, final = 0.778624 3.60926e-12 Final line search alpha, max atom move = 1 3.60926e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7252 | 0.7252 | 0.7252 | 0.0 | 82.45 Neigh | 0.041366 | 0.041366 | 0.041366 | 0.0 | 4.70 Comm | 0.027432 | 0.027432 | 0.027432 | 0.0 | 3.12 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.03 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.12 Other | | 0.08421 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1208104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208104 -330.16315 -330.16315 -253.83557 79.092463 -124.13425 -716.46494 -330.16315 0 1208200 -330.16696 -330.16696 1.3190846 -1.803226 -0.67465055 6.4351304 -330.16696 0 1208300 -330.16699 -330.16699 0.50978555 0.58930792 -0.027216456 0.96726518 -330.16699 0 1208400 -330.16699 -330.16699 0.16767187 0.053795459 0.15139177 0.29782838 -330.16699 0 1208500 -330.16699 -330.16699 -0.18331722 -0.23040459 -0.16114451 -0.15840256 -330.16699 0 1208600 -330.16699 -330.16699 -0.0092779602 -0.01151937 -0.0076190795 -0.0086954311 -330.16699 0 1208700 -330.16699 -330.16699 -3.8326041e-05 -2.7814518e-05 -1.0441078e-06 -8.6119496e-05 -330.16699 0 1208800 -330.16699 -330.16699 -2.8722058e-06 -3.4607029e-06 -1.0910833e-05 5.7549183e-06 -330.16699 0 1208900 -330.16699 -330.16699 1.2364047e-08 3.2549241e-08 1.7657043e-08 -1.3114142e-08 -330.16699 0 1208917 -330.16699 -330.16699 -8.1674838e-10 1.8987984e-09 -1.035552e-09 -3.3134916e-09 -330.16699 0 Loop time of 0.67353 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163145308 -330.166990274 -330.166990274 Force two-norm initial, final = 0.93868 9.94628e-12 Force max component initial, final = 0.888305 4.10883e-12 Final line search alpha, max atom move = 1 4.10883e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56053 | 0.56053 | 0.56053 | 0.0 | 83.22 Neigh | 0.027462 | 0.027462 | 0.027462 | 0.0 | 4.08 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 3.06 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.12 Other | | 0.06395 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1208917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208917 -330.22026 -330.22026 -266.45322 97.005588 -133.71461 -762.65064 -330.22026 0 1209000 -330.22471 -330.22471 -11.068729 -17.575888 11.483264 -27.113563 -330.22471 0 1209100 -330.22476 -330.22476 -0.03837581 -1.5549769 -0.55578165 1.9956312 -330.22476 0 1209200 -330.22476 -330.22476 0.033149347 0.38608326 -0.57328084 0.28664562 -330.22476 0 1209300 -330.22476 -330.22476 0.00016798994 0.0014467804 -0.0024531305 0.0015103199 -330.22476 0 1209400 -330.22476 -330.22476 3.020783e-05 0.000140382 -0.00015518328 0.00010542478 -330.22476 0 1209500 -330.22476 -330.22476 6.75317e-05 4.8217536e-05 0.0001016518 5.2725766e-05 -330.22476 0 1209600 -330.22476 -330.22476 -3.815453e-07 -4.902668e-07 9.6001784e-08 -7.5037089e-07 -330.22476 0 1209643 -330.22476 -330.22476 5.3766477e-07 1.6929268e-07 1.0010059e-06 4.4269574e-07 -330.22476 0 Loop time of 0.602559 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220259168 -330.224761787 -330.224761787 Force two-norm initial, final = 1.00141 1.53981e-09 Force max component initial, final = 0.945364 1.24062e-09 Final line search alpha, max atom move = 1 1.24062e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48336 | 0.48336 | 0.48336 | 0.0 | 80.22 Neigh | 0.044054 | 0.044054 | 0.044054 | 0.0 | 7.31 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 3.21 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.11 Other | | 0.05497 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 107 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 : 1209643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209643 -330.27602 -330.27602 -262.56791 101.87266 -138.12125 -751.45512 -330.27602 0 1209700 -330.28053 -330.28053 0.30073313 -7.7888961 11.786968 -3.0958727 -330.28053 0 1209800 -330.28063 -330.28063 -0.52248727 -1.1674871 -0.30976008 -0.090214597 -330.28063 0 1209900 -330.28063 -330.28063 0.57313945 0.76967895 0.15381309 0.79592632 -330.28063 0 1210000 -330.28063 -330.28063 -0.92712689 -1.2119221 -0.55221012 -1.0172485 -330.28063 0 1210100 -330.28063 -330.28063 0.56724283 0.54934677 0.3711768 0.78120493 -330.28063 0 1210200 -330.28063 -330.28063 0.034802379 0.15126839 -0.04634246 -0.00051878909 -330.28063 0 1210300 -330.28063 -330.28063 0.11243992 0.10423168 0.090993403 0.14209468 -330.28063 0 1210400 -330.28063 -330.28063 -0.0037466623 -0.0035679894 -0.0037770239 -0.0038949736 -330.28063 0 1210500 -330.28063 -330.28063 3.8658319e-06 2.7998975e-06 4.7857035e-06 4.0118948e-06 -330.28063 0 1210511 -330.28063 -330.28063 -2.9464469e-08 -6.9668043e-08 -5.1686755e-09 -1.3556689e-08 -330.28063 0 Loop time of 0.712084 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276019239 -330.28063215 -330.28063215 Force two-norm initial, final = 0.989845 6.61198e-10 Force max component initial, final = 0.93128 1.35613e-10 Final line search alpha, max atom move = 1 1.35613e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59288 | 0.59288 | 0.59288 | 0.0 | 83.26 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 4.01 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 3.07 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.12 Other | | 0.06784 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1210511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210511 -330.32395 -330.32395 -235.1725 95.943534 -133.33785 -668.12319 -330.32395 0 1210600 -330.32788 -330.32788 -8.4176075 10.591685 6.3011072 -42.145615 -330.32788 0 1210700 -330.32789 -330.32789 -0.75407646 -2.2295261 0.27686211 -0.30956543 -330.32789 0 1210800 -330.32789 -330.32789 0.76209245 -1.2459752 2.8577616 0.67449092 -330.32789 0 1210900 -330.32789 -330.32789 -0.0074260353 -0.0078558111 0.0027290544 -0.017151349 -330.32789 0 1211000 -330.32789 -330.32789 0.00053011323 0.017077051 0.0099309992 -0.02541771 -330.32789 0 1211100 -330.32789 -330.32789 0.00025111696 0.00012815913 0.00074811051 -0.00012291877 -330.32789 0 1211200 -330.32789 -330.32789 4.2054649e-06 -3.3920282e-06 7.2661087e-06 8.7423142e-06 -330.32789 0 1211300 -330.32789 -330.32789 6.461386e-10 -9.8762678e-09 1.4592639e-08 -2.7779555e-09 -330.32789 0 1211351 -330.32789 -330.32789 -1.0729324e-08 -8.6414753e-09 -1.2441837e-08 -1.1104658e-08 -330.32789 0 Loop time of 0.677413 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323952097 -330.327893412 -330.327893412 Force two-norm initial, final = 0.884447 2.53758e-11 Force max component initial, final = 0.827828 1.54143e-11 Final line search alpha, max atom move = 1 1.54143e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56374 | 0.56374 | 0.56374 | 0.0 | 83.22 Neigh | 0.027566 | 0.027566 | 0.027566 | 0.0 | 4.07 Comm | 0.021015 | 0.021015 | 0.021015 | 0.0 | 3.10 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.06417 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1211351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211351 -330.35634 -330.35634 -172.97877 85.665156 -113.8366 -490.76486 -330.35634 0 1211400 -330.35863 -330.35863 -10.367242 18.156184 -12.129216 -37.128694 -330.35863 0 1211500 -330.35875 -330.35875 1.6299271 1.9226864 2.1817398 0.78535516 -330.35875 0 1211600 -330.35875 -330.35875 -0.011821728 1.1731018 0.92929352 -2.1378605 -330.35875 0 1211700 -330.35875 -330.35875 0.73971052 0.871226 0.74623188 0.60167368 -330.35875 0 1211800 -330.35875 -330.35875 -0.010642659 -0.14991769 -0.11442387 0.23241359 -330.35875 0 1211900 -330.35875 -330.35875 0.045672605 0.021097139 0.0955647 0.020355976 -330.35875 0 1212000 -330.35875 -330.35875 -0.003196566 -0.00063419018 -0.0014434467 -0.0075120611 -330.35875 0 1212100 -330.35875 -330.35875 -0.00076045979 0.0022960807 0.0019717499 -0.00654921 -330.35875 0 1212138 -330.35875 -330.35875 -7.7538924e-05 0.00028532291 -0.00036736605 -0.00015057364 -330.35875 0 Loop time of 0.669771 on 1 procs for 787 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 = -330.356344979 -330.358752299 -330.358752299 Force two-norm initial, final = 0.657692 6.33458e-07 Force max component initial, final = 0.607956 4.55066e-07 Final line search alpha, max atom move = 1 4.55066e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54673 | 0.54673 | 0.54673 | 0.0 | 81.63 Neigh | 0.038272 | 0.038272 | 0.038272 | 0.0 | 5.71 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 3.14 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.06277 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 96 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 : 1212138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212138 -330.36583 -330.36583 -57.583262 84.700053 -74.476701 -182.97314 -330.36583 0 1212200 -330.36634 -330.36634 -2.4155523 6.1341443 4.7783291 -18.15913 -330.36634 0 1212300 -330.36636 -330.36636 -1.6899691 -0.86861521 -3.8497836 -0.35150842 -330.36636 0 1212400 -330.36636 -330.36636 -0.33032266 0.33954795 -1.2443203 -0.086195578 -330.36636 0 1212500 -330.36636 -330.36636 0.33198849 0.49678688 0.42926136 0.069917221 -330.36636 0 1212600 -330.36636 -330.36636 0.64905809 0.17301956 1.6265873 0.14756741 -330.36636 0 1212700 -330.36636 -330.36636 0.092187683 0.11157515 0.15001721 0.014970688 -330.36636 0 1212800 -330.36636 -330.36636 0.17527915 0.22432273 0.19267455 0.10884016 -330.36636 0 1212900 -330.36636 -330.36636 -0.0050295255 -0.065603325 0.014819899 0.035694849 -330.36636 0 1213000 -330.36636 -330.36636 0.050714469 0.050585236 0.038417779 0.063140392 -330.36636 0 1213100 -330.36636 -330.36636 -0.00085900272 -0.0002803691 -0.00097540052 -0.0013212385 -330.36636 0 1213200 -330.36636 -330.36636 -0.00039658722 -0.00037014321 -0.00042342084 -0.00039619759 -330.36636 0 1213300 -330.36636 -330.36636 3.2269015e-08 6.7323397e-08 3.4372549e-08 -4.8889009e-09 -330.36636 0 1213345 -330.36636 -330.36636 -1.4524409e-08 -1.7849199e-08 -1.6692339e-08 -9.0316887e-09 -330.36636 0 Loop time of 0.963314 on 1 procs for 1207 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 = -330.365828187 -330.366357991 -330.366357991 Force two-norm initial, final = 0.277962 3.78638e-11 Force max component initial, final = 0.226631 2.2103e-11 Final line search alpha, max atom move = 1 2.2103e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81916 | 0.81916 | 0.81916 | 0.0 | 85.04 Neigh | 0.020117 | 0.020117 | 0.020117 | 0.0 | 2.09 Comm | 0.028939 | 0.028939 | 0.028939 | 0.0 | 3.00 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.13 Other | | 0.09367 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1213345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213345 -330.34683 -330.34683 157.0332 131.44545 -17.416747 357.0709 -330.34683 0 1213400 -330.34805 -330.34805 -3.7793426 6.4615307 -25.519755 7.7201968 -330.34805 0 1213500 -330.34808 -330.34808 1.0482252 0.64663828 1.4616082 1.036429 -330.34808 0 1213600 -330.34808 -330.34808 1.3521437 1.9972542 1.3219092 0.73726761 -330.34808 0 1213700 -330.34808 -330.34808 3.5546427e-06 0.002263862 -0.0021014859 -0.00015171218 -330.34808 0 1213800 -330.34808 -330.34808 -7.0444503e-07 4.8214869e-06 -1.6095991e-05 9.1611694e-06 -330.34808 0 1213900 -330.34808 -330.34808 -3.1855114e-08 -6.1335715e-07 -5.2293715e-07 1.040729e-06 -330.34808 0 1213910 -330.34808 -330.34808 -3.0783146e-08 4.7972797e-07 3.4968921e-08 -6.0704633e-07 -330.34808 0 Loop time of 0.491696 on 1 procs for 565 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 = -330.34682959 -330.348080132 -330.348080132 Force two-norm initial, final = 0.49165 9.71649e-10 Force max component initial, final = 0.442243 7.518e-10 Final line search alpha, max atom move = 1 7.518e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40477 | 0.40477 | 0.40477 | 0.0 | 82.32 Neigh | 0.023642 | 0.023642 | 0.023642 | 0.0 | 4.81 Comm | 0.015514 | 0.015514 | 0.015514 | 0.0 | 3.16 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.13 Other | | 0.047 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1213910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213910 -330.3007 -330.3007 323.70065 132.79314 24.403849 813.90497 -330.3007 0 1214000 -330.30557 -330.30557 -10.526494 -15.603376 -15.753157 -0.22294872 -330.30557 0 1214100 -330.30559 -330.30559 -1.3625857 0.4603978 -2.0797022 -2.4684527 -330.30559 0 1214200 -330.30559 -330.30559 -0.42982338 -0.76263795 -0.14013373 -0.38669847 -330.30559 0 1214300 -330.30559 -330.30559 0.13235187 0.24550818 0.44260906 -0.29106162 -330.30559 0 1214400 -330.30559 -330.30559 0.0204576 -0.012004539 0.075341189 -0.00196385 -330.30559 0 1214500 -330.30559 -330.30559 0.023445646 0.017152906 -0.012519473 0.065703506 -330.30559 0 1214554 -330.30559 -330.30559 0.0061836495 -0.0027746715 0.029867218 -0.0085415981 -330.30559 0 Loop time of 0.585467 on 1 procs for 644 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 = -330.300697424 -330.305594268 -330.305594268 Force two-norm initial, final = 1.06199 4.05277e-05 Force max component initial, final = 1.00818 3.7007e-05 Final line search alpha, max atom move = 1 3.7007e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47308 | 0.47308 | 0.47308 | 0.0 | 80.80 Neigh | 0.036857 | 0.036857 | 0.036857 | 0.0 | 6.30 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 3.20 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.05604 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214554 -330.23723 -330.23723 383.1828 69.568853 44.050424 1035.9291 -330.23723 0 1214600 -330.24454 -330.24454 5.7941676 7.7052736 12.560088 -2.8828593 -330.24454 0 1214700 -330.24468 -330.24468 0.05106525 1.2383174 -2.7576902 1.6725685 -330.24468 0 1214800 -330.24468 -330.24468 0.36500694 0.87614094 0.64813314 -0.42925326 -330.24468 0 1214900 -330.24468 -330.24468 0.13209433 1.0153697 0.1320806 -0.75116734 -330.24468 0 1215000 -330.24468 -330.24468 0.0024263313 -0.0046618686 0.043753576 -0.031812713 -330.24468 0 1215100 -330.24468 -330.24468 -0.00070013498 -0.0020634196 0.0051988796 -0.0052358649 -330.24468 0 1215129 -330.24468 -330.24468 0.009019637 0.010697631 0.0048154611 0.011545819 -330.24468 0 Loop time of 0.490163 on 1 procs for 575 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 = -330.23723388 -330.244682571 -330.244682571 Force two-norm initial, final = 1.33865 2.07334e-05 Force max component initial, final = 1.2835 1.4302e-05 Final line search alpha, max atom move = 1 1.4302e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40136 | 0.40136 | 0.40136 | 0.0 | 81.88 Neigh | 0.026149 | 0.026149 | 0.026149 | 0.0 | 5.33 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 3.13 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.12 Other | | 0.04659 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1215129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215129 -330.16408 -330.16408 394.25469 0.51105713 51.690348 1130.5627 -330.16408 0 1215200 -330.17254 -330.17254 3.5696279 -10.559012 2.8467364 18.421159 -330.17254 0 1215300 -330.17261 -330.17261 11.015934 12.890843 11.169914 8.9870439 -330.17261 0 1215400 -330.17261 -330.17261 -0.64467077 -1.4572749 -1.0063757 0.52963829 -330.17261 0 1215500 -330.17261 -330.17261 0.37932389 0.16965294 0.34310738 0.62521134 -330.17261 0 1215600 -330.17261 -330.17261 -0.0076925823 -0.0079132589 -0.0093035309 -0.005860957 -330.17261 0 1215700 -330.17261 -330.17261 -5.9862812e-05 -0.00015788413 -0.00011841985 9.6715539e-05 -330.17261 0 1215757 -330.17261 -330.17261 1.6811138e-07 9.4764251e-07 -9.2914499e-07 4.8583661e-07 -330.17261 0 Loop time of 0.515434 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 = -330.16407796 -330.172611416 -330.172611416 Force two-norm initial, final = 1.45782 5.05667e-09 Force max component initial, final = 1.40113 1.17505e-09 Final line search alpha, max atom move = 1 1.17505e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41465 | 0.41465 | 0.41465 | 0.0 | 80.45 Neigh | 0.036012 | 0.036012 | 0.036012 | 0.0 | 6.99 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 3.20 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.11 Other | | 0.04758 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 92 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 : 1215757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215757 -330.08757 -330.08757 385.12252 -47.875854 54.956228 1148.2872 -330.08757 0 1215800 -330.09586 -330.09586 -6.1471592 -6.4066368 10.345119 -22.37996 -330.09586 0 1215900 -330.09608 -330.09608 1.2115189 1.5723234 0.85208909 1.2101442 -330.09608 0 1216000 -330.09608 -330.09608 0.79591962 0.31611129 1.308603 0.76304456 -330.09608 0 1216100 -330.09608 -330.09608 -0.18560305 -0.43388522 -0.23664959 0.11372567 -330.09608 0 1216200 -330.09608 -330.09608 0.009826739 -0.13017231 0.046509089 0.11314343 -330.09608 0 1216300 -330.09608 -330.09608 0.00017729926 8.114985e-05 0.00037638921 7.435871e-05 -330.09608 0 1216351 -330.09608 -330.09608 -9.3613811e-05 -0.00015450718 -0.00012377594 -2.558305e-06 -330.09608 0 Loop time of 0.521852 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.087565978 -330.096081405 -330.096081405 Force two-norm initial, final = 1.48115 3.30181e-07 Force max component initial, final = 1.42349 1.9164e-07 Final line search alpha, max atom move = 1 1.9164e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4226 | 0.4226 | 0.4226 | 0.0 | 80.98 Neigh | 0.032557 | 0.032557 | 0.032557 | 0.0 | 6.24 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 3.19 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.12 Other | | 0.04932 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 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 : 1216351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216351 -330.01296 -330.01296 368.67613 -66.587152 58.303833 1114.3117 -330.01296 0 1216400 -330.02053 -330.02053 -22.912212 -40.235263 -33.061188 4.5598149 -330.02053 0 1216500 -330.02072 -330.02072 1.4695781 1.4638958 1.2287539 1.7160846 -330.02072 0 1216600 -330.02073 -330.02073 0.14091193 0.37798861 -0.17690774 0.22165492 -330.02073 0 1216700 -330.02073 -330.02073 -0.098404304 -0.01484342 -0.18334612 -0.097023371 -330.02073 0 1216800 -330.02073 -330.02073 0.0050894691 -0.013897155 0.0073111692 0.021854394 -330.02073 0 1216900 -330.02073 -330.02073 0.00060551689 0.0016733356 -0.00047574387 0.00061895897 -330.02073 0 1217000 -330.02073 -330.02073 8.6674426e-05 0.0002804564 0.00021751542 -0.00023794855 -330.02073 0 1217051 -330.02073 -330.02073 -0.00010521487 -0.00036009838 -0.00097766322 0.001022117 -330.02073 0 Loop time of 0.64647 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 = -330.012956427 -330.020731995 -330.020731995 Force two-norm initial, final = 1.43761 1.829e-06 Force max component initial, final = 1.38176 1.26718e-06 Final line search alpha, max atom move = 1 1.26718e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51073 | 0.51073 | 0.51073 | 0.0 | 79.00 Neigh | 0.053722 | 0.053722 | 0.053722 | 0.0 | 8.31 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 3.28 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.12 Other | | 0.05988 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1217051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217051 -330.05595 -330.05595 -165.19947 -49.996195 19.300848 -464.90306 -330.05595 0 1217100 -330.0574 -330.0574 -16.256991 -3.0508103 -27.202369 -18.517793 -330.0574 0 1217200 -330.05745 -330.05745 -1.5093532 6.4787616 -1.2221204 -9.7847009 -330.05745 0 1217300 -330.05746 -330.05746 0.33330364 -0.028364822 1.2722794 -0.24400364 -330.05746 0 1217400 -330.05746 -330.05746 0.38642157 0.40601776 0.80761705 -0.054370099 -330.05746 0 1217500 -330.05746 -330.05746 -0.00083647633 0.0082721403 -0.0016727766 -0.0091087927 -330.05746 0 1217600 -330.05746 -330.05746 -0.00023302534 -0.0020210424 0.00037328723 0.0009486791 -330.05746 0 1217627 -330.05746 -330.05746 0.00028578721 0.00021858457 0.0004286218 0.00021015526 -330.05746 0 Loop time of 0.472025 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.055947007 -330.057455698 -330.057455698 Force two-norm initial, final = 0.601221 6.68023e-07 Force max component initial, final = 0.576644 5.31532e-07 Final line search alpha, max atom move = 1 5.31532e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38435 | 0.38435 | 0.38435 | 0.0 | 81.43 Neigh | 0.028987 | 0.028987 | 0.028987 | 0.0 | 6.14 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 3.15 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.11 Other | | 0.04319 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1217627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217627 -329.98262 -329.98262 335.65957 -71.946799 71.64789 1007.2776 -329.98262 0 1217700 -329.98885 -329.98885 -4.3380186 -9.4243941 -4.3735118 0.78384991 -329.98885 0 1217800 -329.98891 -329.98891 0.89325334 -0.92864544 3.2955014 0.31290404 -329.98891 0 1217900 -329.98891 -329.98891 0.82317111 1.0572923 0.71167895 0.70054209 -329.98891 0 1218000 -329.98891 -329.98891 0.0081665036 -0.0053864188 -0.035119932 0.065005861 -329.98891 0 1218100 -329.98891 -329.98891 0.0063274709 0.0021034603 -0.0022952756 0.019174228 -329.98891 0 1218200 -329.98891 -329.98891 0.0084190575 0.013274568 0.020473049 -0.0084904446 -329.98891 0 1218300 -329.98891 -329.98891 0.0027069954 0.0038742611 0.0014998393 0.0027468858 -329.98891 0 1218400 -329.98891 -329.98891 -0.00019618759 -0.00019653056 -0.00019050812 -0.00020152409 -329.98891 0 1218500 -329.98891 -329.98891 3.84458e-08 2.464353e-08 7.6840679e-08 1.3853191e-08 -329.98891 0 1218517 -329.98891 -329.98891 3.0844549e-09 5.5461874e-09 2.7301264e-09 9.7705084e-10 -329.98891 0 Loop time of 0.743853 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.982620973 -329.988911862 -329.988911862 Force two-norm initial, final = 1.30135 1.28292e-11 Force max component initial, final = 1.24921 6.88142e-12 Final line search alpha, max atom move = 1 6.88142e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61556 | 0.61556 | 0.61556 | 0.0 | 82.75 Neigh | 0.033729 | 0.033729 | 0.033729 | 0.0 | 4.53 Comm | 0.022946 | 0.022946 | 0.022946 | 0.0 | 3.08 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.12 Other | | 0.07056 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1218517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218517 -329.92282 -329.92282 308.12687 -57.349749 72.865105 908.86526 -329.92282 0 1218600 -329.9278 -329.9278 -1.3477531 -1.1624059 -3.1601557 0.27930217 -329.9278 0 1218700 -329.92782 -329.92782 -0.05715096 0.27146971 0.56352792 -1.0064505 -329.92782 0 1218800 -329.92782 -329.92782 0.061963595 0.26925707 0.50014908 -0.58351537 -329.92782 0 1218900 -329.92782 -329.92782 0.12603322 0.13166556 0.1356423 0.1107918 -329.92782 0 1219000 -329.92782 -329.92782 0.083024186 0.079253534 0.23043102 -0.060611991 -329.92782 0 1219100 -329.92782 -329.92782 0.005618468 0.019811887 -0.027962857 0.025006374 -329.92782 0 1219126 -329.92782 -329.92782 0.052176287 0.031718957 0.067359957 0.057449947 -329.92782 0 Loop time of 0.515658 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.922815475 -329.927823595 -329.927823595 Force two-norm initial, final = 1.17333 0.000125576 Force max component initial, final = 1.12745 8.35791e-05 Final line search alpha, max atom move = 1 8.35791e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41531 | 0.41531 | 0.41531 | 0.0 | 80.54 Neigh | 0.035364 | 0.035364 | 0.035364 | 0.0 | 6.86 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 3.20 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.04775 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219126 -329.87238 -329.87238 264.87265 -51.046847 66.674754 778.99005 -329.87238 0 1219200 -329.87595 -329.87595 0.10181746 1.7073228 -0.31679657 -1.0850738 -329.87595 0 1219300 -329.87599 -329.87599 -0.3156761 -1.1373542 0.061866726 0.1284592 -329.87599 0 1219400 -329.87599 -329.87599 -1.6552435 -1.396609 -0.88500263 -2.6841187 -329.87599 0 1219500 -329.87599 -329.87599 -0.75510413 -1.3916844 -0.21394029 -0.65968773 -329.87599 0 1219600 -329.87599 -329.87599 0.12330196 0.1953551 -0.19325164 0.36780242 -329.87599 0 1219700 -329.87599 -329.87599 0.009541277 -0.0048916233 -0.10363188 0.13714734 -329.87599 0 1219800 -329.87599 -329.87599 -0.019736192 -0.060506953 0.071679576 -0.070381199 -329.87599 0 1219900 -329.87599 -329.87599 0.00053258412 -0.0064004253 -0.010842849 0.018841027 -329.87599 0 1220000 -329.87599 -329.87599 -3.3372346e-05 -0.00061422821 0.00088780203 -0.00037369086 -329.87599 0 1220100 -329.87599 -329.87599 3.5397926e-06 4.8350376e-06 -1.5909636e-07 5.9434365e-06 -329.87599 0 1220185 -329.87599 -329.87599 7.9828433e-10 -1.1809815e-07 -1.4276533e-07 2.6325833e-07 -329.87599 0 Loop time of 0.878765 on 1 procs for 1059 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 = -329.872376143 -329.875992054 -329.875992054 Force two-norm initial, final = 1.00544 8.16288e-10 Force max component initial, final = 0.966579 3.26621e-10 Final line search alpha, max atom move = 1 3.26621e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73244 | 0.73244 | 0.73244 | 0.0 | 83.35 Neigh | 0.034327 | 0.034327 | 0.034327 | 0.0 | 3.91 Comm | 0.026812 | 0.026812 | 0.026812 | 0.0 | 3.05 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.12 Other | | 0.0839 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1220185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220185 -329.83167 -329.83167 212.06456 -47.217846 54.453637 628.9579 -329.83167 0 1220200 -329.83372 -329.83372 11.266869 3.8261263 58.233503 -28.259021 -329.83372 0 1220300 -329.834 -329.834 -3.970834 -2.758678 -2.9887109 -6.1651132 -329.834 0 1220400 -329.834 -329.834 -1.4777656 -2.130626 -0.10025204 -2.2024188 -329.834 0 1220500 -329.834 -329.834 -0.35186258 -0.54196163 0.022035328 -0.53566143 -329.834 0 1220600 -329.834 -329.834 0.13936626 0.12292946 0.20414198 0.091027326 -329.834 0 1220700 -329.834 -329.834 0.02638477 0.085497658 -0.079363253 0.073019906 -329.834 0 1220800 -329.834 -329.834 0.0092206955 0.006667923 0.027492363 -0.0064981995 -329.834 0 1220900 -329.834 -329.834 -4.3230579e-06 -5.968538e-05 4.2298379e-05 4.417827e-06 -329.834 0 1221000 -329.834 -329.834 1.8543247e-07 2.4313754e-08 3.2821028e-07 2.0377337e-07 -329.834 0 1221060 -329.834 -329.834 1.9615478e-09 -1.3841083e-08 1.3762527e-08 5.9631995e-09 -329.834 0 Loop time of 0.727834 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 = -329.831669597 -329.834001105 -329.834001105 Force two-norm initial, final = 0.811825 3.68928e-11 Force max component initial, final = 0.780589 1.71826e-11 Final line search alpha, max atom move = 1 1.71826e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60496 | 0.60496 | 0.60496 | 0.0 | 83.12 Neigh | 0.03049 | 0.03049 | 0.03049 | 0.0 | 4.19 Comm | 0.022327 | 0.022327 | 0.022327 | 0.0 | 3.07 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.12 Other | | 0.06903 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1221060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221060 -329.80083 -329.80083 161.22966 -28.462848 40.544843 471.60699 -329.80083 0 1221100 -329.80208 -329.80208 -10.994862 -3.7125631 -21.260909 -8.011113 -329.80208 0 1221200 -329.80213 -329.80213 0.93624968 0.020127253 0.55777453 2.2308472 -329.80213 0 1221300 -329.80213 -329.80213 -0.015921183 0.49579269 -0.14642872 -0.39712752 -329.80213 0 1221400 -329.80213 -329.80213 0.010480393 0.11371621 0.090895344 -0.17317038 -329.80213 0 1221420 -329.80213 -329.80213 -6.4461963e-05 -0.00072479913 0.0008586135 -0.00032720026 -329.80213 0 Loop time of 0.329784 on 1 procs for 360 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.800829844 -329.802134829 -329.802134829 Force two-norm initial, final = 0.607825 6.90778e-06 Force max component initial, final = 0.585409 1.57428e-06 Final line search alpha, max atom move = 1 1.57428e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25584 | 0.25584 | 0.25584 | 0.0 | 77.58 Neigh | 0.03316 | 0.03316 | 0.03316 | 0.0 | 10.06 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 3.31 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.12 Other | | 0.02939 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1221420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221420 -329.78042 -329.78042 112.62086 0.38419491 26.682427 310.79595 -329.78042 0 1221500 -329.78099 -329.78099 -10.792183 -18.063852 -12.764139 -1.5485567 -329.78099 0 1221600 -329.78099 -329.78099 -0.10422587 -1.537298 1.1593564 0.065263965 -329.78099 0 1221700 -329.78099 -329.78099 0.99261421 0.65379572 1.8923493 0.4316976 -329.78099 0 1221800 -329.78099 -329.78099 0.11872441 0.09003971 3.3556088e-05 0.26609996 -329.78099 0 1221893 -329.78099 -329.78099 -0.089655533 -0.12160069 -0.065494914 -0.08187099 -329.78099 0 Loop time of 0.403924 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.780422331 -329.780992751 -329.780992751 Force two-norm initial, final = 0.399775 0.000211085 Force max component initial, final = 0.385847 0.000150982 Final line search alpha, max atom move = 1 0.000150982 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33601 | 0.33601 | 0.33601 | 0.0 | 83.19 Neigh | 0.016375 | 0.016375 | 0.016375 | 0.0 | 4.05 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 3.06 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.12 Other | | 0.03864 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221893 -329.77119 -329.77119 55.737844 11.663133 12.659096 142.8913 -329.77119 0 1221900 -329.77127 -329.77127 -8.7986034 -5.5785531 -5.5650106 -15.252246 -329.77127 0 1222000 -329.77132 -329.77132 -0.5807136 -1.696811 1.0615874 -1.1069172 -329.77132 0 1222100 -329.77132 -329.77132 0.32771149 0.97433628 0.23967167 -0.23087348 -329.77132 0 1222200 -329.77132 -329.77132 0.3372976 -0.069415424 1.1117148 -0.030406556 -329.77132 0 1222300 -329.77132 -329.77132 -0.095959998 -0.12304736 -0.082054777 -0.08277786 -329.77132 0 1222400 -329.77132 -329.77132 -0.029302364 -0.060780461 0.011175311 -0.038301941 -329.77132 0 1222500 -329.77132 -329.77132 -0.012604986 -0.0041742165 -0.039403587 0.0057628451 -329.77132 0 1222600 -329.77132 -329.77132 -1.781273e-05 0.0014925786 -0.0014804815 -6.5535334e-05 -329.77132 0 1222700 -329.77132 -329.77132 -6.2558865e-08 -1.699192e-07 2.3714126e-07 -2.5489865e-07 -329.77132 0 1222785 -329.77132 -329.77132 4.8871262e-08 7.8569104e-08 5.6478495e-08 1.1566186e-08 -329.77132 0 Loop time of 0.740089 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 = -329.771187402 -329.77131628 -329.77131628 Force two-norm initial, final = 0.184632 1.27147e-10 Force max component initial, final = 0.177414 9.75562e-11 Final line search alpha, max atom move = 1 9.75562e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62913 | 0.62913 | 0.62913 | 0.0 | 85.01 Neigh | 0.015181 | 0.015181 | 0.015181 | 0.0 | 2.05 Comm | 0.022151 | 0.022151 | 0.022151 | 0.0 | 2.99 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.12 Other | | 0.07255 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1222785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222785 -329.77345 -329.77345 -11.295861 -2.5138107 -1.5762211 -29.797551 -329.77345 0 1222800 -329.77347 -329.77347 5.9278014 12.759688 1.2572156 3.7665009 -329.77347 0 1222900 -329.77347 -329.77347 0.046706738 0.36816904 -0.23995261 0.011903782 -329.77347 0 1223000 -329.77347 -329.77347 0.23598623 0.48464352 -0.036247409 0.25956258 -329.77347 0 1223100 -329.77347 -329.77347 0.053445548 0.067837205 -0.19423788 0.28673731 -329.77347 0 1223200 -329.77347 -329.77347 0.04220872 -0.035883107 -0.042412793 0.20492206 -329.77347 0 1223300 -329.77347 -329.77347 0.029485339 0.064839116 0.007147207 0.016469693 -329.77347 0 1223378 -329.77347 -329.77347 0.0090692458 0.008105477 -0.011324105 0.030426365 -329.77347 0 Loop time of 0.484838 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773448996 -329.773470738 -329.773470738 Force two-norm initial, final = 0.0420679 7.20254e-05 Force max component initial, final = 0.0369986 3.77794e-05 Final line search alpha, max atom move = 1 3.77794e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41771 | 0.41771 | 0.41771 | 0.0 | 86.15 Neigh | 0.0042033 | 0.0042033 | 0.0042033 | 0.0 | 0.87 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 2.95 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.0479 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 10 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 : 1223378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223378 -329.787 -329.787 -73.012202 -9.0190108 -15.357786 -194.65981 -329.787 0 1223400 -329.78725 -329.78725 -7.2173478 -16.33738 -8.0367008 2.7220374 -329.78725 0 1223500 -329.78726 -329.78726 -2.4842753 -2.7221267 -2.459477 -2.2712221 -329.78726 0 1223600 -329.78726 -329.78726 0.093307461 0.066784908 0.15428785 0.058849624 -329.78726 0 1223700 -329.78726 -329.78726 0.057978292 -0.010467578 0.035593206 0.14880925 -329.78726 0 1223800 -329.78726 -329.78726 0.015635231 0.015452004 0.014215688 0.017238 -329.78726 0 1223900 -329.78726 -329.78726 -4.2261385e-06 -1.296055e-05 1.3793861e-05 -1.3511727e-05 -329.78726 0 1224000 -329.78726 -329.78726 -6.0527462e-08 -4.3624977e-08 -1.5042566e-07 1.246825e-08 -329.78726 0 1224066 -329.78726 -329.78726 -7.2272733e-09 -1.1890634e-08 -4.0769656e-09 -5.7142202e-09 -329.78726 0 Loop time of 0.591786 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787000506 -329.787260654 -329.787260654 Force two-norm initial, final = 0.251756 1.84637e-11 Force max component initial, final = 0.2417 1.47631e-11 Final line search alpha, max atom move = 1 1.47631e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49922 | 0.49922 | 0.49922 | 0.0 | 84.36 Neigh | 0.016684 | 0.016684 | 0.016684 | 0.0 | 2.82 Comm | 0.017744 | 0.017744 | 0.017744 | 0.0 | 3.00 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.12 Other | | 0.0573 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224066 -329.81121 -329.81121 -121.06886 10.410232 -28.24583 -345.37099 -329.81121 0 1224100 -329.81197 -329.81197 -0.27059126 -6.3476483 -2.2640825 7.799957 -329.81197 0 1224200 -329.812 -329.812 -2.7154785 -0.99978807 -5.5203398 -1.6263078 -329.812 0 1224300 -329.812 -329.812 -0.02954987 0.02800484 0.075944436 -0.19259889 -329.812 0 1224400 -329.812 -329.812 -0.062687099 -0.060743139 -0.077952655 -0.049365503 -329.812 0 1224500 -329.812 -329.812 -3.4296338e-05 -0.00046763109 -0.00050471561 0.00086945768 -329.812 0 1224532 -329.812 -329.812 -0.00016277983 -0.00014104393 -0.0001396547 -0.00020764087 -329.812 0 Loop time of 0.402102 on 1 procs for 466 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 = -329.811210485 -329.811996886 -329.811996886 Force two-norm initial, final = 0.445479 3.63116e-07 Force max component initial, final = 0.428803 2.57809e-07 Final line search alpha, max atom move = 1 2.57809e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33222 | 0.33222 | 0.33222 | 0.0 | 82.62 Neigh | 0.019123 | 0.019123 | 0.019123 | 0.0 | 4.76 Comm | 0.012333 | 0.012333 | 0.012333 | 0.0 | 3.07 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.03785 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1224532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224532 -329.84535 -329.84535 -165.46652 32.887848 -40.876548 -488.41085 -329.84535 0 1224600 -329.84692 -329.84692 -5.3539369 -2.167661 -4.4485157 -9.445634 -329.84692 0 1224700 -329.84693 -329.84693 -0.090844271 -0.081532523 0.062337207 -0.2533375 -329.84693 0 1224800 -329.84693 -329.84693 -0.030025117 0.13583955 -0.0082726577 -0.21764225 -329.84693 0 1224900 -329.84693 -329.84693 -0.83225026 -0.00739891 -0.95148338 -1.5378685 -329.84693 0 1225000 -329.84693 -329.84693 0.0088801916 0.077855917 -0.11214882 0.060933481 -329.84693 0 1225100 -329.84693 -329.84693 1.4793196e-05 -9.6617891e-05 7.1954518e-05 6.904296e-05 -329.84693 0 1225200 -329.84693 -329.84693 2.5769564e-07 2.532347e-07 2.6006145e-07 2.5979078e-07 -329.84693 0 1225300 -329.84693 -329.84693 9.5495882e-09 -4.6707752e-09 3.5425966e-08 -2.1064256e-09 -329.84693 0 1225376 -329.84693 -329.84693 -5.7677805e-09 -4.1658317e-09 -7.4518275e-09 -5.6856823e-09 -329.84693 0 Loop time of 0.692681 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.845351154 -329.846929291 -329.846929291 Force two-norm initial, final = 0.630592 1.33025e-11 Force max component initial, final = 0.606331 9.24967e-12 Final line search alpha, max atom move = 1 9.24967e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58162 | 0.58162 | 0.58162 | 0.0 | 83.97 Neigh | 0.023931 | 0.023931 | 0.023931 | 0.0 | 3.45 Comm | 0.020949 | 0.020949 | 0.020949 | 0.0 | 3.02 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.12 Other | | 0.06522 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1225376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225376 -329.88914 -329.88914 -214.71159 37.920758 -52.924628 -629.1309 -329.88914 0 1225400 -329.89164 -329.89164 -32.637503 -102.34165 -51.928818 56.357956 -329.89164 0 1225500 -329.89179 -329.89179 3.2531632 1.7707023 9.1455208 -1.1567336 -329.89179 0 1225600 -329.8918 -329.8918 -0.0066269941 -0.083071226 0.4352592 -0.37206896 -329.8918 0 1225700 -329.8918 -329.8918 -0.0058350754 -0.070191977 -0.22736398 0.28005073 -329.8918 0 1225800 -329.8918 -329.8918 -0.0086245754 -0.009053386 0.0010704625 -0.017890803 -329.8918 0 1225900 -329.8918 -329.8918 -4.9411223e-06 -4.8763806e-05 6.2060738e-05 -2.8120299e-05 -329.8918 0 1226000 -329.8918 -329.8918 9.9220417e-08 2.8852758e-07 1.1175231e-07 -1.0261864e-07 -329.8918 0 1226100 -329.8918 -329.8918 -2.6048395e-09 -2.0316345e-08 1.5758845e-08 -3.257019e-09 -329.8918 0 1226170 -329.8918 -329.8918 6.0258502e-09 4.7516974e-09 4.4943455e-09 8.8315077e-09 -329.8918 0 Loop time of 0.668597 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.889143312 -329.891797244 -329.891797244 Force two-norm initial, final = 0.811458 1.46555e-11 Force max component initial, final = 0.78091 1.0963e-11 Final line search alpha, max atom move = 1 1.0963e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55466 | 0.55466 | 0.55466 | 0.0 | 82.96 Neigh | 0.030112 | 0.030112 | 0.030112 | 0.0 | 4.50 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 3.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.12 Other | | 0.06244 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1226170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226170 -329.94274 -329.94274 -263.32955 33.415263 -61.873234 -761.53067 -329.94274 0 1226200 -329.94643 -329.94643 -32.878447 -70.447502 15.835182 -44.023021 -329.94643 0 1226300 -329.94669 -329.94669 1.0434257 2.1994655 0.5381159 0.39269554 -329.94669 0 1226400 -329.9467 -329.9467 0.086047557 0.60638989 0.102458 -0.45070522 -329.9467 0 1226500 -329.9467 -329.9467 0.12856291 0.13422907 -0.085292001 0.33675167 -329.9467 0 1226600 -329.9467 -329.9467 -0.0028034971 -0.0027445732 -0.0035723148 -0.0020936034 -329.9467 0 1226700 -329.9467 -329.9467 -0.00023545431 -0.00013058248 -1.5462791e-05 -0.00056031766 -329.9467 0 1226800 -329.9467 -329.9467 -1.7349628e-07 2.5809435e-06 -1.5984138e-06 -1.5030185e-06 -329.9467 0 1226900 -329.9467 -329.9467 -1.4915925e-08 -1.672744e-08 -1.2627856e-08 -1.5392478e-08 -329.9467 0 1226994 -329.9467 -329.9467 -3.7858449e-09 -2.7266725e-09 -4.5594742e-09 -4.071388e-09 -329.9467 0 Loop time of 0.707375 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 = -329.942737802 -329.946699775 -329.946699775 Force two-norm initial, final = 0.980775 1.02192e-11 Force max component initial, final = 0.945068 5.65703e-12 Final line search alpha, max atom move = 1 5.65703e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58296 | 0.58296 | 0.58296 | 0.0 | 82.41 Neigh | 0.035444 | 0.035444 | 0.035444 | 0.0 | 5.01 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 3.08 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.12 Other | | 0.06622 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1226994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226994 -330.00586 -330.00586 -297.85856 39.281459 -64.112854 -868.74429 -330.00586 0 1227000 -330.00991 -330.00991 239.62379 93.504521 336.5747 288.79215 -330.00991 0 1227100 -330.01111 -330.01111 -2.3455752 -1.8188027 -1.3218641 -3.8960588 -330.01111 0 1227200 -330.01115 -330.01115 0.33838039 -0.024806188 0.74245491 0.29749245 -330.01115 0 1227300 -330.01115 -330.01115 -1.0301402 -0.9110927 -1.2225019 -0.95682613 -330.01115 0 1227400 -330.01115 -330.01115 -0.15736961 -0.23459922 -0.088369218 -0.14914039 -330.01115 0 1227500 -330.01115 -330.01115 -0.002276729 -0.0046237196 -0.0015793562 -0.00062711116 -330.01115 0 1227600 -330.01115 -330.01115 -3.6561223e-05 0.00082709658 -0.001136631 0.00019985078 -330.01115 0 1227700 -330.01115 -330.01115 2.6127879e-05 2.5419029e-05 2.5352863e-05 2.7611745e-05 -330.01115 0 1227751 -330.01115 -330.01115 -4.3762059e-06 -2.0676085e-05 1.1397602e-05 -3.8501345e-06 -330.01115 0 Loop time of 0.660156 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 = -330.005856958 -330.011151008 -330.011151008 Force two-norm initial, final = 1.11824 3.10456e-08 Force max component initial, final = 1.07786 2.56422e-08 Final line search alpha, max atom move = 1 2.56422e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 81.22 Neigh | 0.041379 | 0.041379 | 0.041379 | 0.0 | 6.27 Comm | 0.020646 | 0.020646 | 0.020646 | 0.0 | 3.13 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.11 Other | | 0.06104 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1227751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227751 -330.07667 -330.07667 -312.72733 55.29464 -60.400409 -933.07623 -330.07667 0 1227800 -330.08286 -330.08286 -31.373102 -12.002364 -70.915933 -11.201007 -330.08286 0 1227900 -330.08303 -330.08303 -1.4568242 -0.97817737 -1.1894264 -2.2028688 -330.08303 0 1228000 -330.08303 -330.08303 -0.23978399 -0.91057159 -0.1962385 0.38745812 -330.08303 0 1228100 -330.08303 -330.08303 -0.16489301 -0.088202899 0.47053307 -0.87700919 -330.08303 0 1228200 -330.08303 -330.08303 7.432927e-05 -0.0013515762 0.01159485 -0.010020286 -330.08303 0 1228296 -330.08303 -330.08303 -7.114683e-05 -0.0023741693 0.0067235539 -0.0045628252 -330.08303 0 Loop time of 0.487206 on 1 procs for 545 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.076668271 -330.083030087 -330.083030087 Force two-norm initial, final = 1.20197 1.56433e-05 Force max component initial, final = 1.15737 8.33755e-06 Final line search alpha, max atom move = 1 8.33755e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39017 | 0.39017 | 0.39017 | 0.0 | 80.08 Neigh | 0.036404 | 0.036404 | 0.036404 | 0.0 | 7.47 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 3.16 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.12 Other | | 0.04455 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1228296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228296 -330.15134 -330.15134 -312.63105 62.946683 -55.354824 -945.48502 -330.15134 0 1228300 -330.15349 -330.15349 -852.2077 -1463.6876 -929.53739 -163.39815 -330.15349 0 1228400 -330.15825 -330.15825 5.1692908 9.1074697 2.069593 4.3308096 -330.15825 0 1228500 -330.15827 -330.15827 -0.163881 -0.498168 -0.48738815 0.49391316 -330.15827 0 1228600 -330.15827 -330.15827 -0.32905552 -0.14804282 0.10844568 -0.94756942 -330.15827 0 1228700 -330.15827 -330.15827 0.01465042 -0.0072344636 0.020368591 0.030817132 -330.15827 0 1228800 -330.15827 -330.15827 0.0022449776 0.0050496185 0.0043919093 -0.0027065951 -330.15827 0 1228900 -330.15827 -330.15827 -4.6629128e-05 4.0115184e-05 0.00010715802 -0.00028716058 -330.15827 0 1229000 -330.15827 -330.15827 -8.5294481e-09 2.870488e-06 -2.4596753e-06 -4.3640104e-07 -330.15827 0 1229088 -330.15827 -330.15827 -1.0525227e-09 -9.9063527e-09 1.9578663e-09 4.7909183e-09 -330.15827 0 Loop time of 0.677067 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.15133632 -330.158269628 -330.158269628 Force two-norm initial, final = 1.21983 1.772e-11 Force max component initial, final = 1.17243 1.22778e-11 Final line search alpha, max atom move = 1 1.22778e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55462 | 0.55462 | 0.55462 | 0.0 | 81.92 Neigh | 0.038833 | 0.038833 | 0.038833 | 0.0 | 5.74 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 3.09 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.11 Other | | 0.06175 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1229088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229088 -330.22429 -330.22429 -301.62323 49.837617 -51.402519 -903.3048 -330.22429 0 1229100 -330.23008 -330.23008 248.53145 89.950277 560.51213 95.131952 -330.23008 0 1229200 -330.23111 -330.23111 -2.9868132 -3.9877711 1.2967624 -6.2694308 -330.23111 0 1229300 -330.23112 -330.23112 -1.4399362 -2.8272603 -0.96842186 -0.52412643 -330.23112 0 1229400 -330.23112 -330.23112 0.064356831 0.44941987 0.017012528 -0.27336191 -330.23112 0 1229500 -330.23112 -330.23112 -0.051914666 -0.060042122 0.04226364 -0.13796552 -330.23112 0 1229600 -330.23112 -330.23112 0.00063883853 -0.030233851 0.017587818 0.014562549 -330.23112 0 1229700 -330.23112 -330.23112 0.00019952957 0.00021892775 0.001027684 -0.00064802298 -330.23112 0 1229800 -330.23112 -330.23112 2.0301286e-08 -2.8324018e-08 -1.3071663e-07 2.199445e-07 -330.23112 0 1229895 -330.23112 -330.23112 5.2702707e-08 6.7409774e-08 8.3397016e-08 7.3013299e-09 -330.23112 0 Loop time of 0.680103 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.224290683 -330.231120824 -330.231120824 Force two-norm initial, final = 1.16673 1.42237e-10 Force max component initial, final = 1.11983 1.03364e-10 Final line search alpha, max atom move = 1 1.03364e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5574 | 0.5574 | 0.5574 | 0.0 | 81.96 Neigh | 0.038735 | 0.038735 | 0.038735 | 0.0 | 5.70 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 3.09 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.11 Other | | 0.06204 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229895 -330.2887 -330.2887 -276.25567 16.474373 -47.315244 -797.92614 -330.2887 0 1229900 -330.29292 -330.29292 -196.63035 -681.01502 -115.22237 206.34633 -330.29292 0 1230000 -330.29452 -330.29452 3.9139226 2.3354124 3.5881583 5.8181969 -330.29452 0 1230100 -330.29455 -330.29455 -0.92792777 -1.197334 -1.133105 -0.45334435 -330.29455 0 1230200 -330.29455 -330.29455 -0.39905607 -0.41792727 -0.24515819 -0.53408276 -330.29455 0 1230300 -330.29455 -330.29455 0.0007152888 -0.013690587 0.070514447 -0.054677994 -330.29455 0 1230400 -330.29455 -330.29455 0.0094599447 0.11866536 -0.076289956 -0.013995567 -330.29455 0 1230500 -330.29455 -330.29455 -0.00024070261 -0.00040748883 -0.00012611369 -0.00018850531 -330.29455 0 1230518 -330.29455 -330.29455 0.00044041311 0.00049885499 0.00034777999 0.00047460434 -330.29455 0 Loop time of 0.537627 on 1 procs for 623 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 = -330.28870123 -330.294549514 -330.294549514 Force two-norm initial, final = 1.03134 1.0721e-06 Force max component initial, final = 0.988938 6.17973e-07 Final line search alpha, max atom move = 1 6.17973e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4376 | 0.4376 | 0.4376 | 0.0 | 81.39 Neigh | 0.033883 | 0.033883 | 0.033883 | 0.0 | 6.30 Comm | 0.016775 | 0.016775 | 0.016775 | 0.0 | 3.12 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.11 Other | | 0.04863 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1230518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230518 -330.33709 -330.33709 -221.97896 -24.102649 -38.266265 -603.56796 -330.33709 0 1230600 -330.34081 -330.34081 2.9775868 -7.6278939 13.86224 2.6984138 -330.34081 0 1230700 -330.3409 -330.3409 -10.912136 -10.503263 -12.285438 -9.9477076 -330.3409 0 1230800 -330.3409 -330.3409 -1.5354519 -1.251902 -1.5914801 -1.7629736 -330.3409 0 1230900 -330.3409 -330.3409 0.086459697 -0.61562662 0.018571132 0.85643458 -330.3409 0 1231000 -330.3409 -330.3409 -0.035681707 -0.019912719 -0.03507837 -0.052054032 -330.3409 0 1231100 -330.3409 -330.3409 -0.00090914563 -0.0004610334 -0.0017811413 -0.00048526219 -330.3409 0 1231200 -330.3409 -330.3409 -2.6593517e-05 -2.3935353e-05 -8.2500117e-05 2.6654919e-05 -330.3409 0 1231204 -330.3409 -330.3409 -7.7590381e-05 2.1165681e-05 -3.6480282e-05 -0.00021745654 -330.3409 0 Loop time of 0.616627 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 = -330.337089856 -330.340899478 -330.340899478 Force two-norm initial, final = 0.782228 2.76792e-07 Force max component initial, final = 0.747874 2.69495e-07 Final line search alpha, max atom move = 1 2.69495e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49607 | 0.49607 | 0.49607 | 0.0 | 80.45 Neigh | 0.043546 | 0.043546 | 0.043546 | 0.0 | 7.06 Comm | 0.019513 | 0.019513 | 0.019513 | 0.0 | 3.16 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.12 Other | | 0.05666 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231204 -330.36275 -330.36275 -118.81223 -47.843291 -16.836713 -291.75668 -330.36275 0 1231300 -330.36387 -330.36387 -2.150743 -26.632223 7.8423387 12.337655 -330.36387 0 1231400 -330.36388 -330.36388 1.580905 1.9842905 1.8293358 0.92908885 -330.36388 0 1231500 -330.36388 -330.36388 0.71463432 0.50533526 0.72462343 0.91394427 -330.36388 0 1231600 -330.36388 -330.36388 -0.22547301 -0.25391912 -0.14392609 -0.27857382 -330.36388 0 1231700 -330.36388 -330.36388 -0.026041463 -0.026590379 -0.026822694 -0.024711315 -330.36388 0 1231800 -330.36388 -330.36388 -0.0068229415 0.0015103237 0.0081489946 -0.030128143 -330.36388 0 1231900 -330.36388 -330.36388 -0.00041861377 0.0094123782 0.00015112894 -0.010819348 -330.36388 0 1232000 -330.36388 -330.36388 -4.8463818e-06 -4.6132358e-06 -3.8719078e-06 -6.0540018e-06 -330.36388 0 1232058 -330.36388 -330.36388 4.5742249e-07 4.6937013e-07 4.6246102e-07 4.404363e-07 -330.36388 0 Loop time of 0.704814 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362747368 -330.363877822 -330.363877822 Force two-norm initial, final = 0.384976 9.98671e-10 Force max component initial, final = 0.361437 5.81366e-10 Final line search alpha, max atom move = 1 5.81366e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58709 | 0.58709 | 0.58709 | 0.0 | 83.30 Neigh | 0.029785 | 0.029785 | 0.029785 | 0.0 | 4.23 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 3.04 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.12 Other | | 0.06557 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1232058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232058 -330.36098 -330.36098 61.775221 -30.507747 31.865775 183.96764 -330.36098 0 1232100 -330.36142 -330.36142 2.4681911 4.6118677 2.248221 0.54448468 -330.36142 0 1232200 -330.36143 -330.36143 3.1163754 4.0154648 2.1138072 3.2198541 -330.36143 0 1232300 -330.36144 -330.36144 1.7020833 3.2408098 -1.7297587 3.5951989 -330.36144 0 1232400 -330.36144 -330.36144 -0.13091125 -0.24129656 -0.12711487 -0.024322322 -330.36144 0 1232443 -330.36144 -330.36144 -0.001144187 -0.011024039 -0.0013795988 0.0089710769 -330.36144 0 Loop time of 0.345778 on 1 procs for 385 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360982419 -330.361436457 -330.361436457 Force two-norm initial, final = 0.248495 4.37426e-05 Force max component initial, final = 0.227877 1.36572e-05 Final line search alpha, max atom move = 1 1.36572e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28386 | 0.28386 | 0.28386 | 0.0 | 82.09 Neigh | 0.01821 | 0.01821 | 0.01821 | 0.0 | 5.27 Comm | 0.010681 | 0.010681 | 0.010681 | 0.0 | 3.09 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.13 Other | | 0.03252 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232443 -330.33241 -330.33241 210.40773 -35.839058 82.9066 584.15566 -330.33241 0 1232500 -330.33501 -330.33501 -6.9082304 7.3636239 -17.883456 -10.204859 -330.33501 0 1232600 -330.33506 -330.33506 0.89497554 -0.015069965 1.2124523 1.4875443 -330.33506 0 1232700 -330.33507 -330.33507 -0.2096182 -0.66509144 1.2634828 -1.227246 -330.33507 0 1232800 -330.33507 -330.33507 0.04546373 0.04874408 0.04198641 0.045660699 -330.33507 0 1232900 -330.33507 -330.33507 7.6839705e-06 1.1609138e-06 1.1585416e-05 1.0305582e-05 -330.33507 0 1233000 -330.33507 -330.33507 1.7375876e-08 5.6558331e-08 1.9615506e-07 -2.0058577e-07 -330.33507 0 1233040 -330.33507 -330.33507 3.0443094e-08 -1.2944562e-09 5.718622e-08 3.5437519e-08 -330.33507 0 Loop time of 0.526453 on 1 procs for 597 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.332409951 -330.335067389 -330.335067389 Force two-norm initial, final = 0.761876 1.55297e-10 Force max component initial, final = 0.723615 7.08458e-11 Final line search alpha, max atom move = 1 7.08458e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42965 | 0.42965 | 0.42965 | 0.0 | 81.61 Neigh | 0.030696 | 0.030696 | 0.030696 | 0.0 | 5.83 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 3.15 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.12 Other | | 0.0488 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1233040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233040 -330.28576 -330.28576 276.36908 -68.946684 112.34031 785.71361 -330.28576 0 1233100 -330.29019 -330.29019 -86.315957 -99.903368 -95.79576 -63.248744 -330.29019 0 1233200 -330.29026 -330.29026 1.4582731 3.6174931 -0.18699542 0.94432169 -330.29026 0 1233300 -330.29026 -330.29026 1.0331186 0.78563488 1.5027174 0.81100351 -330.29026 0 1233400 -330.29026 -330.29026 -0.20659273 -0.26495756 -0.073422788 -0.28139783 -330.29026 0 1233500 -330.29026 -330.29026 -0.20529839 -0.22598426 -0.089266115 -0.3006448 -330.29026 0 1233600 -330.29026 -330.29026 -0.0024745695 0.0022037379 -0.00051553015 -0.0091119164 -330.29026 0 1233700 -330.29026 -330.29026 -0.0018750404 -0.0049574637 0.0044214282 -0.0050890858 -330.29026 0 1233800 -330.29026 -330.29026 -1.748276e-07 -2.1332769e-06 -1.5226572e-06 3.1314513e-06 -330.29026 0 1233897 -330.29026 -330.29026 -2.395644e-09 -1.275315e-08 -9.0571042e-09 1.4623322e-08 -330.29026 0 Loop time of 0.716227 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 = -330.285760719 -330.290263743 -330.290263743 Force two-norm initial, final = 1.02671 3.45353e-11 Force max component initial, final = 0.973438 1.81136e-11 Final line search alpha, max atom move = 1 1.81136e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59428 | 0.59428 | 0.59428 | 0.0 | 82.97 Neigh | 0.03151 | 0.03151 | 0.03151 | 0.0 | 4.40 Comm | 0.021918 | 0.021918 | 0.021918 | 0.0 | 3.06 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.12 Other | | 0.06753 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1233897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233897 -330.22882 -330.22882 299.9256 -97.854474 125.82457 871.8067 -330.22882 0 1233900 -330.22958 -330.22958 447.87589 391.61945 284.38415 667.62405 -330.22958 0 1234000 -330.23414 -330.23414 2.0740271 2.8176339 2.7488851 0.65556229 -330.23414 0 1234100 -330.23414 -330.23414 -1.3898415 -0.89489911 -3.2108886 -0.063736845 -330.23414 0 1234200 -330.23414 -330.23414 -0.56583773 -0.32693145 -0.18478728 -1.1857945 -330.23414 0 1234300 -330.23414 -330.23414 0.42166896 0.61341648 0.62478405 0.026806363 -330.23414 0 1234400 -330.23414 -330.23414 -0.0010810356 0.0083577989 0.0072000552 -0.018800961 -330.23414 0 1234500 -330.23414 -330.23414 -2.9690708e-06 5.3568249e-05 -0.00021327719 0.00015080173 -330.23414 0 1234600 -330.23414 -330.23414 7.1690206e-08 6.9734786e-07 7.1640811e-07 -1.1986854e-06 -330.23414 0 1234700 -330.23414 -330.23414 -8.2190151e-10 2.5206936e-10 -2.8913571e-09 1.7358321e-10 -330.23414 0 1234746 -330.23414 -330.23414 2.7621219e-10 -3.4705444e-10 6.2648394e-10 5.4920708e-10 -330.23414 0 Loop time of 0.708897 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.22881606 -330.234143757 -330.234143757 Force two-norm initial, final = 1.14171 4.98982e-12 Force max component initial, final = 1.0803 1.8259e-12 Final line search alpha, max atom move = 1 1.8259e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59467 | 0.59467 | 0.59467 | 0.0 | 83.89 Neigh | 0.025057 | 0.025057 | 0.025057 | 0.0 | 3.53 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 3.02 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.13 Other | | 0.0667 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1234746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234746 -330.16794 -330.16794 299.95881 -110.94213 128.00824 882.81032 -330.16794 0 1234800 -330.17314 -330.17314 -21.568762 16.318182 -32.469276 -48.555192 -330.17314 0 1234900 -330.17323 -330.17323 0.56877655 -0.029705868 1.1933382 0.54269727 -330.17323 0 1235000 -330.17323 -330.17323 1.6724732 0.33122179 1.5139445 3.1722532 -330.17323 0 1235100 -330.17323 -330.17323 -3.1692465 -4.2790268 -0.26034429 -4.9683683 -330.17323 0 1235200 -330.17323 -330.17323 0.29268554 0.1275258 0.47935346 0.27117735 -330.17323 0 1235300 -330.17323 -330.17323 0.039136277 0.029180401 0.038865867 0.049362563 -330.17323 0 1235400 -330.17323 -330.17323 0.04885891 0.10722778 -0.040570491 0.079919445 -330.17323 0 1235500 -330.17323 -330.17323 -0.00046861012 -0.00084313372 -0.00020298146 -0.00035971516 -330.17323 0 1235569 -330.17323 -330.17323 0.0020527315 0.0053526301 0.0035908771 -0.0027853126 -330.17323 0 Loop time of 0.70057 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167942312 -330.173232887 -330.173232887 Force two-norm initial, final = 1.15728 8.73388e-06 Force max component initial, final = 1.09416 6.63718e-06 Final line search alpha, max atom move = 1 6.63718e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58462 | 0.58462 | 0.58462 | 0.0 | 83.45 Neigh | 0.027267 | 0.027267 | 0.027267 | 0.0 | 3.89 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.03 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.12 Other | | 0.0665 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235569 -330.10824 -330.10824 286.92328 -103.53791 123.18721 841.12054 -330.10824 0 1235600 -330.11269 -330.11269 4.7080457 -55.064552 21.093314 48.095374 -330.11269 0 1235700 -330.11292 -330.11292 -1.5085474 -7.1734725 0.76489013 1.88294 -330.11292 0 1235800 -330.11292 -330.11292 -0.54375193 0.24086122 -0.52806464 -1.3440524 -330.11292 0 1235900 -330.11292 -330.11292 -0.12439206 -0.3359527 -0.096816513 0.059593043 -330.11292 0 1236000 -330.11292 -330.11292 0.23129284 0.34332823 -0.090361316 0.4409116 -330.11292 0 1236100 -330.11292 -330.11292 -0.00090377571 -0.0023208904 -0.0083271895 0.0079367528 -330.11292 0 1236200 -330.11292 -330.11292 0.00013803465 0.00033498503 0.00021756404 -0.00013844511 -330.11292 0 1236223 -330.11292 -330.11292 -0.00054206657 -0.00028757028 -0.00045127991 -0.00088734954 -330.11292 0 Loop time of 0.5638 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.10824112 -330.112919057 -330.112919057 Force two-norm initial, final = 1.10178 1.32781e-06 Force max component initial, final = 1.04271 1.09984e-06 Final line search alpha, max atom move = 1 1.09984e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46313 | 0.46313 | 0.46313 | 0.0 | 82.14 Neigh | 0.029112 | 0.029112 | 0.029112 | 0.0 | 5.16 Comm | 0.017463 | 0.017463 | 0.017463 | 0.0 | 3.10 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.12 Other | | 0.05328 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1236223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236223 -330.05367 -330.05367 264.59029 -79.967747 113.43462 760.30399 -330.05367 0 1236300 -330.05739 -330.05739 -4.3072035 0.54042069 -6.7559086 -6.7061225 -330.05739 0 1236400 -330.05742 -330.05742 0.35937009 0.4496986 0.029213168 0.59919851 -330.05742 0 1236500 -330.05742 -330.05742 -0.0048882614 0.096804208 -0.15547879 0.0440098 -330.05742 0 1236600 -330.05742 -330.05742 -0.0045500303 -0.0063257053 -0.0027333218 -0.0045910638 -330.05742 0 1236632 -330.05742 -330.05742 -1.9651354e-05 -0.00056477768 0.00055679073 -5.0967109e-05 -330.05742 0 Loop time of 0.375237 on 1 procs for 409 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 = -330.053670828 -330.057417241 -330.057417241 Force two-norm initial, final = 0.993768 1.49243e-06 Force max component initial, final = 0.94272 7.00535e-07 Final line search alpha, max atom move = 1 7.00535e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2973 | 0.2973 | 0.2973 | 0.0 | 79.23 Neigh | 0.030572 | 0.030572 | 0.030572 | 0.0 | 8.15 Comm | 0.012125 | 0.012125 | 0.012125 | 0.0 | 3.23 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.11 Other | | 0.03475 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1236632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236632 -330.00698 -330.00698 230.33854 -55.583829 97.771025 648.82842 -330.00698 0 1236700 -330.00964 -330.00964 4.258648 10.188552 1.3309544 1.2564376 -330.00964 0 1236800 -330.00966 -330.00966 0.96276755 0.84401641 -1.1468168 3.191103 -330.00966 0 1236900 -330.00966 -330.00966 0.01782597 -0.019640429 -0.012661612 0.085779952 -330.00966 0 1237000 -330.00966 -330.00966 0.058643976 0.12624439 -0.02141045 0.071097994 -330.00966 0 1237085 -330.00966 -330.00966 -0.0016236915 -0.0020489651 -0.0011535504 -0.001668559 -330.00966 0 Loop time of 0.423808 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.006975336 -330.00966408 -330.00966408 Force two-norm initial, final = 0.846209 3.60548e-06 Force max component initial, final = 0.80466 2.54182e-06 Final line search alpha, max atom move = 1 2.54182e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33561 | 0.33561 | 0.33561 | 0.0 | 79.19 Neigh | 0.034832 | 0.034832 | 0.034832 | 0.0 | 8.22 Comm | 0.013682 | 0.013682 | 0.013682 | 0.0 | 3.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.11 Other | | 0.03912 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1237085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237085 -329.96963 -329.96963 185.1674 -36.763256 76.322505 515.94294 -329.96963 0 1237100 -329.97112 -329.97112 2.3508748 -5.9029935 51.051204 -38.095586 -329.97112 0 1237200 -329.97129 -329.97129 -1.5289222 -9.9754586 2.4154205 2.9732716 -329.97129 0 1237300 -329.97131 -329.97131 -0.39211516 -0.74005557 -0.14680565 -0.28948424 -329.97131 0 1237400 -329.97131 -329.97131 -0.16959827 -0.5122068 0.29104385 -0.28763185 -329.97131 0 1237500 -329.97131 -329.97131 -0.099606103 0.16676887 0.17691157 -0.64249875 -329.97131 0 1237558 -329.97131 -329.97131 -0.070118536 -0.040065405 -0.063716605 -0.1065736 -329.97131 0 Loop time of 0.437726 on 1 procs for 473 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 = -329.969626526 -329.971307651 -329.971307651 Force two-norm initial, final = 0.671412 0.0001625 Force max component initial, final = 0.639976 0.000132186 Final line search alpha, max atom move = 1 0.000132186 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33806 | 0.33806 | 0.33806 | 0.0 | 77.23 Neigh | 0.045359 | 0.045359 | 0.045359 | 0.0 | 10.36 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 3.33 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.11 Other | | 0.03914 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237558 -329.94243 -329.94243 137.04815 -14.254047 52.828354 372.57014 -329.94243 0 1237600 -329.94326 -329.94326 -2.1110292 5.481175 -3.1221918 -8.6920707 -329.94326 0 1237700 -329.9433 -329.9433 1.0455011 4.0555491 3.4305903 -4.3496361 -329.9433 0 1237800 -329.9433 -329.9433 0.11160935 0.53845667 -0.2911745 0.087545886 -329.9433 0 1237900 -329.9433 -329.9433 -0.0029835133 0.015776305 -0.01439701 -0.010329834 -329.9433 0 1238000 -329.9433 -329.9433 -4.7484302e-08 -4.7152833e-07 -1.5251488e-07 4.8159031e-07 -329.9433 0 1238100 -329.9433 -329.9433 -1.011296e-07 -7.8008778e-09 -8.5896313e-08 -2.096916e-07 -329.9433 0 1238163 -329.9433 -329.9433 1.3993274e-08 1.1242708e-09 -1.08554e-08 5.171095e-08 -329.9433 0 Loop time of 0.509929 on 1 procs for 605 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 = -329.942433467 -329.943301451 -329.943301451 Force two-norm initial, final = 0.483154 6.64484e-11 Force max component initial, final = 0.462206 6.41496e-11 Final line search alpha, max atom move = 1 6.41496e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41858 | 0.41858 | 0.41858 | 0.0 | 82.08 Neigh | 0.027655 | 0.027655 | 0.027655 | 0.0 | 5.42 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 3.08 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.12 Other | | 0.04727 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238163 -329.92622 -329.92622 86.084418 5.612835 30.219239 222.42118 -329.92622 0 1238200 -329.92651 -329.92651 1.6481242 3.7263576 -0.40409088 1.622106 -329.92651 0 1238300 -329.92652 -329.92652 1.3856398 4.0319765 0.31001395 -0.18507102 -329.92652 0 1238400 -329.92652 -329.92652 -0.48189865 -0.49965608 -0.78154815 -0.16449173 -329.92652 0 1238500 -329.92652 -329.92652 -0.021590734 0.10048916 -0.049550238 -0.11571113 -329.92652 0 1238600 -329.92652 -329.92652 0.0078092643 0.013564607 0.021049363 -0.011186177 -329.92652 0 1238700 -329.92652 -329.92652 7.1759578e-05 5.843783e-05 7.7229893e-05 7.9611011e-05 -329.92652 0 1238800 -329.92652 -329.92652 1.9299209e-07 5.2347158e-07 -6.0855934e-08 1.1636063e-07 -329.92652 0 1238810 -329.92652 -329.92652 -4.1519599e-07 3.4420124e-08 1.2163767e-06 -2.4963847e-06 -329.92652 0 Loop time of 0.563479 on 1 procs for 647 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 = -329.926216973 -329.92652306 -329.92652306 Force two-norm initial, final = 0.287689 3.60957e-09 Force max component initial, final = 0.275965 3.0973e-09 Final line search alpha, max atom move = 1 3.0973e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47796 | 0.47796 | 0.47796 | 0.0 | 84.82 Neigh | 0.012147 | 0.012147 | 0.012147 | 0.0 | 2.16 Comm | 0.016937 | 0.016937 | 0.016937 | 0.0 | 3.01 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.12 Other | | 0.05564 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1238810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238810 -329.92161 -329.92161 25.418444 4.1137237 8.2793057 63.862302 -329.92161 0 1238900 -329.92164 -329.92164 -0.9985408 -0.28317073 -1.2312788 -1.4811729 -329.92164 0 1239000 -329.92164 -329.92164 -0.80458869 -0.85737503 -0.31986343 -1.2365276 -329.92164 0 1239100 -329.92164 -329.92164 -0.52327253 -0.28482437 -0.6853384 -0.59965481 -329.92164 0 1239200 -329.92164 -329.92164 0.22622467 0.20830369 0.15158376 0.31878656 -329.92164 0 1239300 -329.92164 -329.92164 0.15790193 0.10451276 0.14552569 0.22366733 -329.92164 0 1239400 -329.92164 -329.92164 0.022141967 0.0023089509 0.060669426 0.0034475229 -329.92164 0 1239500 -329.92164 -329.92164 -0.023688807 0.10553393 -0.094319813 -0.082280535 -329.92164 0 1239600 -329.92164 -329.92164 0.00011630524 0.00040042038 0.00025463656 -0.00030614122 -329.92164 0 1239700 -329.92164 -329.92164 2.5446996e-06 3.1607038e-06 3.0459137e-06 1.4274813e-06 -329.92164 0 1239759 -329.92164 -329.92164 -2.1395384e-08 -1.1564249e-08 -2.4291646e-08 -2.8330258e-08 -329.92164 0 Loop time of 0.789888 on 1 procs for 949 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 = -329.921606016 -329.921638235 -329.921638235 Force two-norm initial, final = 0.0830954 4.88824e-11 Force max component initial, final = 0.079242 3.51527e-11 Final line search alpha, max atom move = 1 3.51527e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68107 | 0.68107 | 0.68107 | 0.0 | 86.22 Neigh | 0.0060573 | 0.0060573 | 0.0060573 | 0.0 | 0.77 Comm | 0.023087 | 0.023087 | 0.023087 | 0.0 | 2.92 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.12 Other | | 0.07852 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239759 -329.92867 -329.92867 -38.73026 -6.6431806 -13.443126 -96.104474 -329.92867 0 1239800 -329.92876 -329.92876 -4.2338008 -7.1839562 -3.0210117 -2.4964346 -329.92876 0 1239900 -329.92876 -329.92876 0.70983316 2.0312548 -0.00094102308 0.099185695 -329.92876 0 1240000 -329.92876 -329.92876 0.30543143 -0.33763787 -0.012311511 1.2662437 -329.92876 0 1240100 -329.92876 -329.92876 0.75444517 0.65593652 0.58150182 1.0258972 -329.92876 0 1240200 -329.92876 -329.92876 -0.0018602768 0.035203188 0.042885305 -0.083669323 -329.92876 0 1240300 -329.92876 -329.92876 -0.0036915205 -0.0039310786 -0.0038103866 -0.0033330964 -329.92876 0 1240374 -329.92876 -329.92876 -3.3222335e-05 5.6209037e-05 0.0003081067 -0.00046398274 -329.92876 0 Loop time of 0.496825 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.928669065 -329.928759302 -329.928759302 Force two-norm initial, final = 0.127406 7.18574e-07 Force max component initial, final = 0.119252 5.75734e-07 Final line search alpha, max atom move = 1 5.75734e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42578 | 0.42578 | 0.42578 | 0.0 | 85.70 Neigh | 0.0064929 | 0.0064929 | 0.0064929 | 0.0 | 1.31 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 2.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.13 Other | | 0.04914 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1240374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240374 -329.94695 -329.94695 -94.424358 -0.12774624 -35.351415 -247.79391 -329.94695 0 1240400 -329.94738 -329.94738 4.3837632 4.1834794 4.2684535 4.6993567 -329.94738 0 1240500 -329.94741 -329.94741 -0.74872415 0.4008508 0.50662466 -3.1536479 -329.94741 0 1240600 -329.94741 -329.94741 -0.74195014 -0.2897425 -1.3774301 -0.5586778 -329.94741 0 1240700 -329.94741 -329.94741 -0.66108645 -0.44732811 -1.7208497 0.18491843 -329.94741 0 1240800 -329.94741 -329.94741 -0.68517639 -1.1282968 -0.43125578 -0.49597658 -329.94741 0 1240900 -329.94741 -329.94741 -0.030130006 0.2785831 -0.50880257 0.13982945 -329.94741 0 1241000 -329.94741 -329.94741 0.15080618 0.088607294 0.22245588 0.14135536 -329.94741 0 1241100 -329.94741 -329.94741 0.0010059943 0.0076102627 0.00238258 -0.0069748598 -329.94741 0 1241200 -329.94741 -329.94741 -0.0001149741 -0.0052110445 0.0034710845 0.0013950378 -329.94741 0 1241223 -329.94741 -329.94741 -0.0011177965 0.0015477755 -0.0016061584 -0.0032950065 -329.94741 0 Loop time of 0.709889 on 1 procs for 849 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.946946052 -329.9474086 -329.9474086 Force two-norm initial, final = 0.323247 5.02532e-06 Force max component initial, final = 0.307465 4.08854e-06 Final line search alpha, max atom move = 1 4.08854e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60305 | 0.60305 | 0.60305 | 0.0 | 84.95 Neigh | 0.0156 | 0.0156 | 0.0156 | 0.0 | 2.20 Comm | 0.021119 | 0.021119 | 0.021119 | 0.0 | 2.97 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.12 Other | | 0.06906 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1241223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241223 -329.9757 -329.9757 -143.4633 18.552609 -57.845691 -391.09683 -329.9757 0 1241300 -329.9768 -329.9768 1.5864305 1.3629238 2.0151319 1.3812358 -329.9768 0 1241400 -329.9768 -329.9768 0.11102769 0.073070752 -0.18916401 0.44917633 -329.9768 0 1241500 -329.9768 -329.9768 1.0107514 0.88922768 1.1848701 0.95815633 -329.9768 0 1241600 -329.9768 -329.9768 -0.014472111 0.1968938 -0.055313564 -0.18499657 -329.9768 0 1241700 -329.9768 -329.9768 0.024712752 0.0059856308 0.016367976 0.05178465 -329.9768 0 1241800 -329.9768 -329.9768 0.010484125 0.005964286 0.011897259 0.013590829 -329.9768 0 1241900 -329.9768 -329.9768 0.014959304 0.015760997 0.010147455 0.01896946 -329.9768 0 1242000 -329.9768 -329.9768 -8.4864022e-05 -2.3677447e-05 0.00014837173 -0.00037928634 -329.9768 0 1242087 -329.9768 -329.9768 -2.7106487e-07 3.9404309e-09 -5.6052838e-07 -2.5660665e-07 -329.9768 0 Loop time of 0.746462 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975696695 -329.976803624 -329.976803624 Force two-norm initial, final = 0.509559 7.70445e-10 Force max component initial, final = 0.485237 6.95368e-10 Final line search alpha, max atom move = 1 6.95368e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62935 | 0.62935 | 0.62935 | 0.0 | 84.31 Neigh | 0.020612 | 0.020612 | 0.020612 | 0.0 | 2.76 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 3.02 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.13 Other | | 0.07284 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1242087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242087 -330.01428 -330.01428 -192.27112 31.590374 -79.848076 -528.55566 -330.01428 0 1242100 -330.01607 -330.01607 -10.427631 -15.605467 -19.002142 3.3247163 -330.01607 0 1242200 -330.01628 -330.01628 1.0342912 -4.3659248 4.0394202 3.4293781 -330.01628 0 1242300 -330.01628 -330.01628 -0.56834604 0.036062235 -1.2923117 -0.44878868 -330.01628 0 1242400 -330.01628 -330.01628 -0.071217359 0.017123198 -0.23436835 0.0035930707 -330.01628 0 1242500 -330.01628 -330.01628 -0.01171006 -0.013224224 -0.020773987 -0.0011319681 -330.01628 0 1242516 -330.01628 -330.01628 -0.0097068452 -0.0089720032 -0.010014182 -0.01013435 -330.01628 0 Loop time of 0.378794 on 1 procs for 429 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.014278766 -330.016281529 -330.016281529 Force two-norm initial, final = 0.688256 2.40214e-05 Force max component initial, final = 0.6557 1.2573e-05 Final line search alpha, max atom move = 1 1.2573e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30177 | 0.30177 | 0.30177 | 0.0 | 79.67 Neigh | 0.029677 | 0.029677 | 0.029677 | 0.0 | 7.83 Comm | 0.012204 | 0.012204 | 0.012204 | 0.0 | 3.22 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.11 Other | | 0.03464 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1242516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242516 -330.06203 -330.06203 -235.54739 43.916326 -97.591854 -652.96663 -330.06203 0 1242600 -330.06506 -330.06506 10.526672 -12.94429 40.004789 4.5195179 -330.06506 0 1242700 -330.06509 -330.06509 0.01892511 1.3852931 -0.69847858 -0.63003919 -330.06509 0 1242800 -330.06509 -330.06509 -0.43664354 -0.32932417 -0.94947747 -0.031128982 -330.06509 0 1242900 -330.06509 -330.06509 -0.065835056 -0.11950722 -0.064647625 -0.013350322 -330.06509 0 1243000 -330.06509 -330.06509 -0.056388621 -0.070311074 -0.020617574 -0.078237216 -330.06509 0 1243100 -330.06509 -330.06509 -0.028354624 0.0042906334 -0.045727015 -0.043627489 -330.06509 0 1243200 -330.06509 -330.06509 -0.032592838 -0.062254311 0.0093449756 -0.044869177 -330.06509 0 1243300 -330.06509 -330.06509 1.2892395e-05 1.1379189e-05 8.2979488e-06 1.9000046e-05 -330.06509 0 1243372 -330.06509 -330.06509 -1.1525888e-08 3.8342657e-08 -5.1543434e-08 -2.1376885e-08 -330.06509 0 Loop time of 0.753861 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.062027439 -330.065093667 -330.065093667 Force two-norm initial, final = 0.849513 1.44215e-10 Force max component initial, final = 0.809901 6.39195e-11 Final line search alpha, max atom move = 1 6.39195e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62053 | 0.62053 | 0.62053 | 0.0 | 82.31 Neigh | 0.035756 | 0.035756 | 0.035756 | 0.0 | 4.74 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 3.10 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.12 Other | | 0.07311 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243372 -330.11746 -330.11746 -264.50083 64.599187 -108.50703 -749.59464 -330.11746 0 1243400 -330.12128 -330.12128 -58.160564 -4.5142163 -118.29767 -51.669803 -330.12128 0 1243500 -330.12156 -330.12156 15.71941 28.50998 26.978988 -8.3307364 -330.12156 0 1243600 -330.12156 -330.12156 1.5913736 0.98729364 2.3131987 1.4736283 -330.12156 0 1243700 -330.12156 -330.12156 -0.0063069038 0.0050473504 0.0090502894 -0.033018351 -330.12156 0 1243800 -330.12156 -330.12156 -1.0402259e-06 1.3474223e-05 -6.4300898e-05 4.7705998e-05 -330.12156 0 1243900 -330.12156 -330.12156 2.9192779e-09 2.0275459e-08 3.3522943e-08 -4.5040568e-08 -330.12156 0 1243902 -330.12156 -330.12156 3.3039115e-08 2.3840396e-08 2.1471797e-08 5.3805152e-08 -330.12156 0 Loop time of 0.463005 on 1 procs for 530 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.117455854 -330.121562439 -330.121562439 Force two-norm initial, final = 0.975379 8.74761e-11 Force max component initial, final = 0.929561 6.67327e-11 Final line search alpha, max atom move = 1 6.67327e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37141 | 0.37141 | 0.37141 | 0.0 | 80.22 Neigh | 0.033023 | 0.033023 | 0.033023 | 0.0 | 7.13 Comm | 0.015016 | 0.015016 | 0.015016 | 0.0 | 3.24 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.12 Other | | 0.04288 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1243902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243902 -330.17766 -330.17766 -278.00289 84.006911 -113.91823 -804.09735 -330.17766 0 1244000 -330.18252 -330.18252 -3.9770375 -13.240151 9.8907808 -8.581742 -330.18252 0 1244100 -330.18254 -330.18254 0.47171413 0.96574279 -0.26171753 0.71111714 -330.18254 0 1244200 -330.18254 -330.18254 1.2646043 0.9864018 2.5279238 0.27948725 -330.18254 0 1244300 -330.18254 -330.18254 0.3616817 0.59592806 -0.80471175 1.2938288 -330.18254 0 1244400 -330.18254 -330.18254 0.14538837 0.21365877 0.20398149 0.018524866 -330.18254 0 1244500 -330.18254 -330.18254 0.28604363 -0.028607637 0.60777401 0.27896453 -330.18254 0 1244600 -330.18254 -330.18254 0.28398211 0.1575034 0.45674433 0.23769861 -330.18254 0 1244700 -330.18254 -330.18254 0.0082259828 -0.039472074 0.024415323 0.039734699 -330.18254 0 1244800 -330.18254 -330.18254 3.2312082e-06 8.0919813e-06 2.6638662e-05 -2.5037018e-05 -330.18254 0 1244900 -330.18254 -330.18254 2.6141483e-05 2.4866059e-05 3.0430782e-05 2.3127608e-05 -330.18254 0 1245000 -330.18254 -330.18254 -5.3989538e-08 -9.5601055e-08 3.0785038e-07 -3.7421793e-07 -330.18254 0 1245097 -330.18254 -330.18254 8.7731447e-09 1.0974431e-08 -1.1572284e-08 2.6917288e-08 -330.18254 0 Loop time of 1.01447 on 1 procs for 1195 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.177657464 -330.182543664 -330.182543664 Force two-norm initial, final = 1.04776 3.90186e-11 Force max component initial, final = 0.996922 3.33784e-11 Final line search alpha, max atom move = 1 3.33784e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84967 | 0.84967 | 0.84967 | 0.0 | 83.76 Neigh | 0.033144 | 0.033144 | 0.033144 | 0.0 | 3.27 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 3.05 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.13 Other | | 0.09919 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245097 -330.23816 -330.23816 -275.45791 91.658513 -114.52035 -803.51191 -330.23816 0 1245100 -330.23883 -330.23883 316.33158 -9.4921497 275.06096 683.42592 -330.23883 0 1245200 -330.24328 -330.24328 -5.9284199 -16.628813 -10.815028 9.6585812 -330.24328 0 1245300 -330.24331 -330.24331 -0.17306209 0.50466647 1.243559 -2.2674117 -330.24331 0 1245400 -330.24331 -330.24331 1.0412155 0.93257754 -0.44640151 2.6374705 -330.24331 0 1245500 -330.24331 -330.24331 -0.0016514263 -0.0076059378 -0.015221309 0.017872968 -330.24331 0 1245600 -330.24331 -330.24331 0.00052793453 0.00024662516 0.0012351791 0.00010199928 -330.24331 0 1245650 -330.24331 -330.24331 1.7717598e-06 3.9629694e-06 2.1522491e-06 -7.9993921e-07 -330.24331 0 Loop time of 0.477212 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.238161355 -330.243309685 -330.243309685 Force two-norm initial, final = 1.04913 2.45147e-08 Force max component initial, final = 0.995962 6.01191e-09 Final line search alpha, max atom move = 1 6.01191e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37498 | 0.37498 | 0.37498 | 0.0 | 78.58 Neigh | 0.043125 | 0.043125 | 0.043125 | 0.0 | 9.04 Comm | 0.015781 | 0.015781 | 0.015781 | 0.0 | 3.31 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.04263 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 105 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 : 1245650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245650 -330.29289 -330.29289 -252.55429 86.747451 -108.17244 -736.23789 -330.29289 0 1245700 -330.29741 -330.29741 0.85268975 20.588178 27.480668 -45.510777 -330.29741 0 1245800 -330.29754 -330.29754 1.711912 0.58858945 2.8287954 1.7183513 -330.29754 0 1245900 -330.29754 -330.29754 -2.1784342 -3.1025245 1.8871958 -5.319974 -330.29754 0 1246000 -330.29755 -330.29755 -0.87311235 -0.35501778 -0.40054602 -1.8637733 -330.29755 0 1246100 -330.29755 -330.29755 0.044933675 0.12272811 -0.019515359 0.031588277 -330.29755 0 1246200 -330.29755 -330.29755 0.0096017435 0.028018627 0.0069708006 -0.0061841969 -330.29755 0 1246300 -330.29755 -330.29755 0.0037198083 0.005885767 0.0050580945 0.00021556348 -330.29755 0 1246386 -330.29755 -330.29755 0.00016550904 -0.00010458377 -0.00015636887 0.00075747976 -330.29755 0 Loop time of 0.627907 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.292887274 -330.297546031 -330.297546031 Force two-norm initial, final = 0.963596 9.71371e-07 Force max component initial, final = 0.912367 9.38893e-07 Final line search alpha, max atom move = 1 9.38893e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50921 | 0.50921 | 0.50921 | 0.0 | 81.10 Neigh | 0.039399 | 0.039399 | 0.039399 | 0.0 | 6.27 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 3.15 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.12 Other | | 0.05866 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1246386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246386 -330.33442 -330.33442 -200.91362 73.861148 -91.32927 -585.27275 -330.33442 0 1246400 -330.33724 -330.33724 -22.277764 11.677387 -73.394198 -5.1164815 -330.33724 0 1246500 -330.33768 -330.33768 -10.404238 -9.1730959 -13.202971 -8.8366478 -330.33768 0 1246600 -330.3377 -330.3377 0.28651577 1.3993219 -0.050984675 -0.48878992 -330.3377 0 1246695 -330.3377 -330.3377 -0.012064976 -0.033222822 -0.016429627 0.013457522 -330.3377 0 Loop time of 0.292033 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334421182 -330.337696426 -330.337696426 Force two-norm initial, final = 0.768973 6.73318e-05 Force max component initial, final = 0.725134 4.1144e-05 Final line search alpha, max atom move = 1 4.1144e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22227 | 0.22227 | 0.22227 | 0.0 | 76.11 Neigh | 0.033403 | 0.033403 | 0.033403 | 0.0 | 11.44 Comm | 0.0098894 | 0.0098894 | 0.0098894 | 0.0 | 3.39 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.11 Other | | 0.02608 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1246695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246695 -330.35516 -330.35516 -106.27147 62.59575 -60.991535 -320.41863 -330.35516 0 1246700 -330.35587 -330.35587 -116.35895 -364.23742 183.02491 -167.86436 -330.35587 0 1246800 -330.35637 -330.35637 -2.4455965 -16.301345 7.6846466 1.2799089 -330.35637 0 1246900 -330.35638 -330.35638 2.7013519 3.8345573 4.7658478 -0.49634946 -330.35638 0 1247000 -330.35638 -330.35638 0.00087273553 0.025108391 -0.19299283 0.17050265 -330.35638 0 1247100 -330.35638 -330.35638 -0.0053692477 -0.12950462 -0.086098126 0.199495 -330.35638 0 1247200 -330.35638 -330.35638 -0.0016935611 0.02633712 -0.035692071 0.0042742674 -330.35638 0 1247300 -330.35638 -330.35638 0.00028416536 0.0032574356 0.00081460155 -0.0032195411 -330.35638 0 1247400 -330.35638 -330.35638 -4.1040324e-07 -4.7181261e-05 1.1614852e-05 3.43352e-05 -330.35638 0 1247500 -330.35638 -330.35638 -2.7885797e-09 -1.5211366e-09 -2.0194224e-08 1.3349621e-08 -330.35638 0 1247595 -330.35638 -330.35638 -2.6666599e-09 3.3663108e-10 -2.8858959e-09 -5.4507149e-09 -330.35638 0 Loop time of 0.747971 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355160696 -330.356378495 -330.356378495 Force two-norm initial, final = 0.429378 8.0541e-12 Force max component initial, final = 0.396919 6.7529e-12 Final line search alpha, max atom move = 1 6.7529e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62015 | 0.62015 | 0.62015 | 0.0 | 82.91 Neigh | 0.032216 | 0.032216 | 0.032216 | 0.0 | 4.31 Comm | 0.023099 | 0.023099 | 0.023099 | 0.0 | 3.09 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.13 Other | | 0.07137 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1247595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247595 -330.34925 -330.34925 68.689708 83.924479 -15.201617 137.34626 -330.34925 0 1247600 -330.34951 -330.34951 -127.60932 -83.548165 -230.19252 -69.087257 -330.34951 0 1247700 -330.34965 -330.34965 -1.80029 0.89537623 -2.1042626 -4.1919837 -330.34965 0 1247800 -330.34966 -330.34966 0.12608519 -0.47912288 0.54826796 0.30911048 -330.34966 0 1247900 -330.34966 -330.34966 -0.0059298264 0.056879255 -0.021378347 -0.053290386 -330.34966 0 1248000 -330.34966 -330.34966 0.28634442 0.27027063 0.26660223 0.32216041 -330.34966 0 1248100 -330.34966 -330.34966 -0.00057264785 -0.00069094854 -0.00058157666 -0.00044541834 -330.34966 0 1248200 -330.34966 -330.34966 -2.4457286e-06 -3.4675001e-05 4.846379e-05 -2.1125975e-05 -330.34966 0 1248300 -330.34966 -330.34966 1.3781817e-09 -9.8108898e-08 9.1851664e-08 1.039178e-08 -330.34966 0 1248397 -330.34966 -330.34966 1.9816907e-09 -6.52872e-10 4.8218485e-09 1.7760956e-09 -330.34966 0 Loop time of 0.650063 on 1 procs for 802 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 = -330.34925462 -330.349660463 -330.349660463 Force two-norm initial, final = 0.214362 9.46467e-12 Force max component initial, final = 0.17012 5.97312e-12 Final line search alpha, max atom move = 1 5.97312e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54267 | 0.54267 | 0.54267 | 0.0 | 83.48 Neigh | 0.023279 | 0.023279 | 0.023279 | 0.0 | 3.58 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 3.07 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.06322 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1248397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248397 -330.31465 -330.31465 261.16501 101.10959 27.496469 654.88897 -330.31465 0 1248400 -330.31505 -330.31505 367.52008 305.44428 315.92954 481.18642 -330.31505 0 1248500 -330.31795 -330.31795 2.432773 1.3535697 3.4146106 2.5301386 -330.31795 0 1248600 -330.31797 -330.31797 -0.57718139 1.1589454 -1.8337263 -1.0567633 -330.31797 0 1248700 -330.31797 -330.31797 0.086886675 0.5665648 -0.033089153 -0.27281563 -330.31797 0 1248800 -330.31797 -330.31797 0.028157949 0.02225115 0.018904676 0.043318023 -330.31797 0 1248900 -330.31797 -330.31797 -3.8513464e-05 0.0020100165 0.0016398634 -0.0037654203 -330.31797 0 1249000 -330.31797 -330.31797 0.0020950285 0.0020133726 0.0021446129 0.0021271 -330.31797 0 1249100 -330.31797 -330.31797 -5.7041252e-06 -7.2538044e-05 -3.3935978e-05 8.9361647e-05 -330.31797 0 1249118 -330.31797 -330.31797 -0.00016768478 -0.00017236921 -0.00016758627 -0.00016309888 -330.31797 0 Loop time of 0.611508 on 1 procs for 721 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 = -330.314654296 -330.317966631 -330.317966631 Force two-norm initial, final = 0.854152 3.64769e-07 Force max component initial, final = 0.811206 2.13575e-07 Final line search alpha, max atom move = 1 2.13575e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50318 | 0.50318 | 0.50318 | 0.0 | 82.29 Neigh | 0.030141 | 0.030141 | 0.030141 | 0.0 | 4.93 Comm | 0.019028 | 0.019028 | 0.019028 | 0.0 | 3.11 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.12 Other | | 0.05828 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1249118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249118 -330.2597 -330.2597 340.22165 48.288631 47.434095 924.94223 -330.2597 0 1249200 -330.26573 -330.26573 -12.94348 -15.846747 -13.061557 -9.9221376 -330.26573 0 1249300 -330.26578 -330.26578 2.7101528 5.3685176 1.3111906 1.4507502 -330.26578 0 1249400 -330.26579 -330.26579 -1.1059841 -2.6386037 1.3551101 -2.0344588 -330.26579 0 1249500 -330.26579 -330.26579 -0.052619824 -0.047668717 -0.03527444 -0.074916315 -330.26579 0 1249600 -330.26579 -330.26579 0.00019798534 0.00020967215 0.00018726141 0.00019702245 -330.26579 0 1249700 -330.26579 -330.26579 -9.0702932e-07 -1.2690464e-06 -5.8202199e-06 4.3681784e-06 -330.26579 0 1249708 -330.26579 -330.26579 2.8816785e-07 -1.431838e-06 2.5589041e-07 2.0404511e-06 -330.26579 0 Loop time of 0.504139 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 = -330.259703154 -330.265786385 -330.265786385 Force two-norm initial, final = 1.19496 3.60212e-09 Force max component initial, final = 1.14594 2.52747e-09 Final line search alpha, max atom move = 1 2.52747e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39822 | 0.39822 | 0.39822 | 0.0 | 78.99 Neigh | 0.043188 | 0.043188 | 0.043188 | 0.0 | 8.57 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 3.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.12 Other | | 0.0456 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1249708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249708 -330.19269 -330.19269 363.53274 -15.057807 56.569495 1049.0865 -330.19269 0 1249800 -330.20016 -330.20016 -2.0201581 -0.39683756 -1.6313002 -4.0323365 -330.20016 0 1249900 -330.20018 -330.20018 3.6539823 0.51607764 5.8864906 4.5593786 -330.20018 0 1250000 -330.20019 -330.20019 -0.35071677 -0.14427702 -0.3185467 -0.58932659 -330.20019 0 1250100 -330.20019 -330.20019 0.022668061 0.17777054 -0.039582556 -0.070183799 -330.20019 0 1250200 -330.20019 -330.20019 0.014244439 0.020451732 -0.02967998 0.051961566 -330.20019 0 1250300 -330.20019 -330.20019 0.00083537316 0.0017277503 0.00016005209 0.00061831709 -330.20019 0 1250400 -330.20019 -330.20019 0.0017451898 -0.0027862429 0.0010246569 0.0069971555 -330.20019 0 1250500 -330.20019 -330.20019 2.6439037e-08 -7.8583707e-08 8.497779e-08 7.2923027e-08 -330.20019 0 1250600 -330.20019 -330.20019 2.2052406e-09 -1.0911081e-09 5.1688207e-09 2.5380091e-09 -330.20019 0 1250638 -330.20019 -330.20019 1.3134969e-09 -2.4939311e-10 2.8418365e-09 1.3480473e-09 -330.20019 0 Loop time of 0.810054 on 1 procs for 930 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 = -330.192693384 -330.200187078 -330.200187078 Force two-norm initial, final = 1.35384 5.73813e-12 Force max component initial, final = 1.30006 3.52253e-12 Final line search alpha, max atom move = 1 3.52253e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65369 | 0.65369 | 0.65369 | 0.0 | 80.70 Neigh | 0.05328 | 0.05328 | 0.05328 | 0.0 | 6.58 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 3.20 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.12 Other | | 0.07597 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 125 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 : 1250638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250638 -330.12036 -330.12036 362.86363 -60.200797 61.947976 1086.8437 -330.12036 0 1250700 -330.12795 -330.12795 -2.636423 -27.190794 1.06895 18.212575 -330.12795 0 1250800 -330.12812 -330.12812 -2.0063776 -1.514809 -3.7159309 -0.78839288 -330.12812 0 1250900 -330.12813 -330.12813 -0.18958179 -0.21494161 -0.097522607 -0.25628116 -330.12813 0 1251000 -330.12813 -330.12813 -0.007639016 -0.14097938 0.11122142 0.0068409156 -330.12813 0 1251100 -330.12813 -330.12813 -0.0071814008 -0.0080844696 -0.0065793653 -0.0068803676 -330.12813 0 1251123 -330.12813 -330.12813 0.0023683755 0.0020041047 0.0023867072 0.0027143145 -330.12813 0 Loop time of 0.414201 on 1 procs for 485 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 = -330.120360448 -330.128127912 -330.128127912 Force two-norm initial, final = 1.40398 7.29244e-06 Force max component initial, final = 1.34719 3.36374e-06 Final line search alpha, max atom move = 1 3.36374e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32609 | 0.32609 | 0.32609 | 0.0 | 78.73 Neigh | 0.036819 | 0.036819 | 0.036819 | 0.0 | 8.89 Comm | 0.013539 | 0.013539 | 0.013539 | 0.0 | 3.27 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.11 Other | | 0.03721 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251123 -330.04829 -330.04829 352.20206 -77.945954 66.999499 1067.5526 -330.04829 0 1251200 -330.05545 -330.05545 4.6970923 2.4376624 10.291024 1.3625907 -330.05545 0 1251300 -330.05555 -330.05555 1.7175032 -0.97970318 5.3643568 0.7678561 -330.05555 0 1251400 -330.05555 -330.05555 -0.84625039 -0.79907277 -1.2592471 -0.4804313 -330.05555 0 1251500 -330.05555 -330.05555 0.35508649 -0.069357107 0.75168365 0.38293293 -330.05555 0 1251600 -330.05555 -330.05555 0.10704251 -0.11364005 0.098774635 0.33599293 -330.05555 0 1251700 -330.05555 -330.05555 0.14762112 0.021784556 -0.091765329 0.51284414 -330.05555 0 1251800 -330.05555 -330.05555 0.11168976 0.40568721 -0.24185675 0.17123881 -330.05555 0 1251900 -330.05555 -330.05555 -0.01049523 -0.010156334 -0.012574419 -0.0087549371 -330.05555 0 1252000 -330.05555 -330.05555 -0.00017989422 0.00039911804 -0.00029669802 -0.00064210268 -330.05555 0 1252100 -330.05555 -330.05555 1.6404882e-08 4.2741861e-06 -1.4392092e-06 -2.7857623e-06 -330.05555 0 1252188 -330.05555 -330.05555 -6.3474465e-08 -3.941403e-08 -4.3916731e-09 -1.4661769e-07 -330.05555 0 Loop time of 0.89388 on 1 procs for 1065 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.048290894 -330.055550437 -330.055550437 Force two-norm initial, final = 1.37985 2.12909e-10 Force max component initial, final = 1.32362 1.81749e-10 Final line search alpha, max atom move = 1 1.81749e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74161 | 0.74161 | 0.74161 | 0.0 | 82.97 Neigh | 0.038548 | 0.038548 | 0.038548 | 0.0 | 4.31 Comm | 0.027565 | 0.027565 | 0.027565 | 0.0 | 3.08 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.12 Other | | 0.08487 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 97 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252188 -330.09371 -330.09371 -177.02395 -49.240048 11.830109 -493.66191 -330.09371 0 1252200 -330.09525 -330.09525 160.37399 208.83832 150.65807 121.6256 -330.09525 0 1252300 -330.09544 -330.09544 0.79657348 11.163579 -8.1702785 -0.60358043 -330.09544 0 1252400 -330.09546 -330.09546 -0.19696223 -0.11194354 0.41270314 -0.8916463 -330.09546 0 1252500 -330.09546 -330.09546 -0.19999047 -0.065911064 -0.52003372 -0.014026617 -330.09546 0 1252600 -330.09546 -330.09546 0.00031602625 0.00073540537 -0.012580916 0.01279359 -330.09546 0 1252700 -330.09546 -330.09546 3.8791218e-05 -6.6099663e-05 0.00010748167 7.4991648e-05 -330.09546 0 1252800 -330.09546 -330.09546 -0.00010887555 -0.00012752585 -8.441576e-05 -0.00011468503 -330.09546 0 1252898 -330.09546 -330.09546 8.9187352e-06 7.7994145e-06 1.6932465e-05 2.0243262e-06 -330.09546 0 Loop time of 0.614834 on 1 procs for 710 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.093711761 -330.095459481 -330.095459481 Force two-norm initial, final = 0.638207 2.37282e-08 Force max component initial, final = 0.612234 2.09949e-08 Final line search alpha, max atom move = 1 2.09949e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49528 | 0.49528 | 0.49528 | 0.0 | 80.55 Neigh | 0.039769 | 0.039769 | 0.039769 | 0.0 | 6.47 Comm | 0.019853 | 0.019853 | 0.019853 | 0.0 | 3.23 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.12 Other | | 0.05911 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252898 -330.0227 -330.0227 324.00606 -81.839022 84.591839 969.26536 -330.0227 0 1252900 -330.02329 -330.02329 -17.78508 28.225386 40.664844 -122.24547 -330.02329 0 1253000 -330.02862 -330.02862 19.485717 29.599994 11.804198 17.052959 -330.02862 0 1253100 -330.02863 -330.02863 5.2553876 5.430866 3.2386866 7.0966102 -330.02863 0 1253200 -330.02863 -330.02863 -0.59058444 -0.28955388 -0.94252126 -0.53967818 -330.02863 0 1253300 -330.02863 -330.02863 -0.48265565 -0.85405647 -0.35342928 -0.2404812 -330.02863 0 1253400 -330.02863 -330.02863 -0.17646681 -0.26516349 -0.099286309 -0.16495062 -330.02863 0 1253500 -330.02863 -330.02863 -0.11213683 -0.070820128 -0.1120741 -0.15351626 -330.02863 0 1253600 -330.02863 -330.02863 -0.10906344 -0.10236344 -0.11752719 -0.1072997 -330.02863 0 1253700 -330.02863 -330.02863 -0.028476627 -0.091286077 0.0040956505 0.0017605467 -330.02863 0 1253800 -330.02863 -330.02863 -0.00025971211 -0.00094131186 -0.00074957947 0.00091175499 -330.02863 0 1253900 -330.02863 -330.02863 5.762185e-07 -1.64193e-05 -1.9526312e-05 3.7674267e-05 -330.02863 0 1253931 -330.02863 -330.02863 1.5514992e-05 -4.7963041e-05 4.973411e-05 4.4773908e-05 -330.02863 0 Loop time of 0.8535 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.022698984 -330.028634989 -330.028634989 Force two-norm initial, final = 1.2556 1.06199e-07 Force max component initial, final = 1.2019 6.16836e-08 Final line search alpha, max atom move = 1 6.16836e-08 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70938 | 0.70938 | 0.70938 | 0.0 | 83.11 Neigh | 0.032322 | 0.032322 | 0.032322 | 0.0 | 3.79 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 3.18 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.12 Other | | 0.08339 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253931 -329.96334 -329.96334 300.8431 -63.809135 85.099855 881.23859 -329.96334 0 1254000 -329.9681 -329.9681 7.0792935 39.440691 19.116867 -37.319677 -329.9681 0 1254100 -329.96814 -329.96814 -0.15433502 -0.44439967 -0.29118495 0.27257955 -329.96814 0 1254200 -329.96814 -329.96814 -0.4886889 -0.19178487 -0.98449585 -0.28978599 -329.96814 0 1254300 -329.96814 -329.96814 -0.0039140786 0.114843 -0.076509399 -0.050075837 -329.96814 0 1254400 -329.96814 -329.96814 0.0048643395 0.00036352198 0.0075013416 0.0067281549 -329.96814 0 1254500 -329.96814 -329.96814 -0.00014230471 -0.00016330793 -0.0001112832 -0.00015232299 -329.96814 0 1254600 -329.96814 -329.96814 5.5724617e-06 6.2181535e-06 6.2107035e-06 4.288528e-06 -329.96814 0 1254700 -329.96814 -329.96814 -1.4569551e-07 -1.8911416e-07 -1.5385705e-07 -9.4115316e-08 -329.96814 0 1254800 -329.96814 -329.96814 -8.9824241e-10 -1.943223e-09 5.742992e-10 -1.3258034e-09 -329.96814 0 1254864 -329.96814 -329.96814 9.8499322e-09 9.4986757e-09 9.8477779e-09 1.0203343e-08 -329.96814 0 Loop time of 0.783893 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963344895 -329.968141784 -329.968141784 Force two-norm initial, final = 1.1405 2.13145e-11 Force max component initial, final = 1.09301 1.26537e-11 Final line search alpha, max atom move = 1 1.26537e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65007 | 0.65007 | 0.65007 | 0.0 | 82.93 Neigh | 0.030639 | 0.030639 | 0.030639 | 0.0 | 3.91 Comm | 0.024731 | 0.024731 | 0.024731 | 0.0 | 3.15 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.12 Other | | 0.07737 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254864 -329.9128 -329.9128 262.51352 -51.295025 78.12274 760.71286 -329.9128 0 1254900 -329.91617 -329.91617 34.942447 38.465236 17.5243 48.837804 -329.91617 0 1255000 -329.91631 -329.91631 -0.60460607 -1.1250902 -1.1003435 0.41161549 -329.91631 0 1255100 -329.91631 -329.91631 -1.0798734 -0.41398194 -1.8682357 -0.95740258 -329.91631 0 1255200 -329.91631 -329.91631 -0.29461861 -0.55288213 -0.039249896 -0.29172379 -329.91631 0 1255300 -329.91631 -329.91631 0.57353523 0.37090738 0.70040345 0.64929488 -329.91631 0 1255400 -329.91631 -329.91631 0.031397304 0.042841135 0.045737714 0.0056130644 -329.91631 0 1255500 -329.91631 -329.91631 0.0014796978 0.038178886 -0.11062808 0.076888285 -329.91631 0 1255600 -329.91631 -329.91631 -0.056054722 -0.013016846 -0.090375384 -0.064771936 -329.91631 0 1255700 -329.91631 -329.91631 -0.0012488519 -0.0011326406 -0.0015203275 -0.0010935876 -329.91631 0 1255800 -329.91631 -329.91631 -4.5667357e-09 -3.0998656e-06 -3.9246228e-06 7.0107881e-06 -329.91631 0 1255900 -329.91631 -329.91631 5.3565606e-08 4.0267231e-09 1.2438245e-07 3.2287646e-08 -329.91631 0 1255941 -329.91631 -329.91631 -5.4258485e-08 -3.747544e-08 -5.7674749e-08 -6.7625267e-08 -329.91631 0 Loop time of 0.933453 on 1 procs for 1077 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 = -329.912798179 -329.91631077 -329.91631077 Force two-norm initial, final = 0.983944 1.19836e-10 Force max component initial, final = 0.943744 8.38881e-11 Final line search alpha, max atom move = 1 8.38881e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76687 | 0.76687 | 0.76687 | 0.0 | 82.15 Neigh | 0.04397 | 0.04397 | 0.04397 | 0.0 | 4.71 Comm | 0.029686 | 0.029686 | 0.029686 | 0.0 | 3.18 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.03 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.12 Other | | 0.09157 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255941 -329.87186 -329.87186 212.28675 -44.776336 64.049467 617.58713 -329.87186 0 1256000 -329.87409 -329.87409 8.7623255 10.082224 8.6482866 7.556466 -329.87409 0 1256100 -329.87414 -329.87414 -0.63803245 -0.5951424 -0.010797741 -1.3081572 -329.87414 0 1256200 -329.87414 -329.87414 -1.0003293 0.68151902 -1.439331 -2.2431759 -329.87414 0 1256300 -329.87414 -329.87414 -1.9266382 -1.7050236 -2.4737327 -1.6011585 -329.87414 0 1256400 -329.87414 -329.87414 -0.57999106 -1.101887 0.08005468 -0.71814085 -329.87414 0 1256500 -329.87414 -329.87414 -0.075245352 -0.14755343 -0.028546519 -0.049636111 -329.87414 0 1256600 -329.87414 -329.87414 -0.0090265469 -0.0025013515 -0.013823602 -0.010754687 -329.87414 0 1256690 -329.87414 -329.87414 -0.00015813469 0.00076043678 -0.0009188647 -0.00031597616 -329.87414 0 Loop time of 0.623788 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.871857165 -329.874142859 -329.874142859 Force two-norm initial, final = 0.798524 2.15845e-06 Force max component initial, final = 0.766347 1.14038e-06 Final line search alpha, max atom move = 1 1.14038e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52185 | 0.52185 | 0.52185 | 0.0 | 83.66 Neigh | 0.021026 | 0.021026 | 0.021026 | 0.0 | 3.37 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 3.09 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.12 Other | | 0.06076 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 53 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 : 1256690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256690 -329.84082 -329.84082 161.64363 -27.191993 47.345308 464.77758 -329.84082 0 1256700 -329.84187 -329.84187 -36.013069 -233.2581 -42.55128 167.77017 -329.84187 0 1256800 -329.8421 -329.8421 -0.4971874 2.3250828 1.4039974 -5.2206425 -329.8421 0 1256900 -329.84211 -329.84211 -1.4629401 -0.31695524 -1.8722221 -2.199643 -329.84211 0 1257000 -329.84211 -329.84211 -0.13505752 0.07764386 -0.15146407 -0.33135235 -329.84211 0 1257100 -329.84211 -329.84211 0.047847592 0.057798779 0.03097128 0.054772718 -329.84211 0 1257183 -329.84211 -329.84211 -0.00078782203 -0.0017132275 -0.0010424332 0.00039219465 -329.84211 0 Loop time of 0.4311 on 1 procs for 493 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 = -329.840822867 -329.842106875 -329.842106875 Force two-norm initial, final = 0.599887 7.34151e-06 Force max component initial, final = 0.576832 2.25161e-06 Final line search alpha, max atom move = 1 2.25161e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35083 | 0.35083 | 0.35083 | 0.0 | 81.38 Neigh | 0.024319 | 0.024319 | 0.024319 | 0.0 | 5.64 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 3.17 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.12 Other | | 0.04163 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1257183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257183 -329.8203 -329.8203 112.68294 -0.078646952 30.857092 307.27038 -329.8203 0 1257200 -329.82081 -329.82081 -91.057899 -143.76936 -54.023323 -75.381009 -329.82081 0 1257300 -329.82086 -329.82086 0.36899693 0.47473001 0.42645361 0.20580716 -329.82086 0 1257400 -329.82086 -329.82086 -0.0029989434 0.0017436215 0.062854453 -0.073594905 -329.82086 0 1257500 -329.82086 -329.82086 -0.081921579 -0.052309163 -0.079041721 -0.11441385 -329.82086 0 1257569 -329.82086 -329.82086 -0.00062890609 -5.5516813e-05 -0.0014225465 -0.00040865501 -329.82086 0 Loop time of 0.332218 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.820299037 -329.82085962 -329.82085962 Force two-norm initial, final = 0.395646 4.31713e-06 Force max component initial, final = 0.381404 1.76595e-06 Final line search alpha, max atom move = 1 1.76595e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27921 | 0.27921 | 0.27921 | 0.0 | 84.04 Neigh | 0.0090837 | 0.0090837 | 0.0090837 | 0.0 | 2.73 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 3.08 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.12 Other | | 0.03321 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1257569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257569 -329.81104 -329.81104 55.814981 10.764623 14.656391 142.02393 -329.81104 0 1257600 -329.81115 -329.81115 1.8403778 2.8696339 1.7401139 0.91138544 -329.81115 0 1257700 -329.81116 -329.81116 1.290724 0.68779321 0.61732049 2.5670584 -329.81116 0 1257800 -329.81116 -329.81116 -0.34683855 0.27650355 -0.67300917 -0.64401002 -329.81116 0 1257900 -329.81116 -329.81116 -0.017273516 0.25765596 -0.35374149 0.044264973 -329.81116 0 1258000 -329.81116 -329.81116 -0.020700564 -0.043346209 0.036391356 -0.055146838 -329.81116 0 1258100 -329.81116 -329.81116 -0.0035306179 0.0018306543 -0.0056082324 -0.0068142756 -329.81116 0 1258180 -329.81116 -329.81116 -0.040167891 -0.022984217 -0.049350621 -0.048168836 -329.81116 0 Loop time of 0.536156 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.811035087 -329.811160651 -329.811160651 Force two-norm initial, final = 0.183452 9.20581e-05 Force max component initial, final = 0.176307 6.12669e-05 Final line search alpha, max atom move = 1 6.12669e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44734 | 0.44734 | 0.44734 | 0.0 | 83.43 Neigh | 0.01781 | 0.01781 | 0.01781 | 0.0 | 3.32 Comm | 0.016732 | 0.016732 | 0.016732 | 0.0 | 3.12 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.12 Other | | 0.05353 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1258180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258180 -329.81335 -329.81335 -10.99074 -2.4870609 -1.7843866 -28.700772 -329.81335 0 1258200 -329.81337 -329.81337 -1.4644674 -1.624344 -0.76485212 -2.0042059 -329.81337 0 1258300 -329.81338 -329.81338 0.20702378 0.42728037 -0.680798 0.87458896 -329.81338 0 1258400 -329.81338 -329.81338 -0.23923835 -0.29381907 -0.43054005 0.0066440587 -329.81338 0 1258500 -329.81338 -329.81338 0.12132203 0.25455537 0.25096355 -0.14155282 -329.81338 0 1258600 -329.81338 -329.81338 0.00032990808 -8.031249e-05 -0.0023999166 0.0034699533 -329.81338 0 1258700 -329.81338 -329.81338 1.5583093e-05 1.9921378e-05 -5.5975893e-05 8.2803795e-05 -329.81338 0 1258800 -329.81338 -329.81338 4.7324635e-06 -1.048576e-05 7.1817218e-06 1.7501429e-05 -329.81338 0 1258900 -329.81338 -329.81338 4.6175746e-09 3.8073791e-08 -2.342307e-08 -7.97997e-10 -329.81338 0 1258912 -329.81338 -329.81338 6.1139433e-10 2.325023e-08 2.7831354e-09 -2.4199182e-08 -329.81338 0 Loop time of 0.603829 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.813353782 -329.813376332 -329.813376332 Force two-norm initial, final = 0.0411556 5.14671e-11 Force max component initial, final = 0.0356307 3.00421e-11 Final line search alpha, max atom move = 1 3.00421e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51989 | 0.51989 | 0.51989 | 0.0 | 86.10 Neigh | 0.0035901 | 0.0035901 | 0.0035901 | 0.0 | 0.59 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 2.99 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.14 Other | | 0.06124 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 10 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 : 1258912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258912 -329.82701 -329.82701 -72.468863 -7.4961985 -17.761252 -192.14914 -329.82701 0 1259000 -329.82728 -329.82728 1.318288 3.2317875 0.97280023 -0.24972368 -329.82728 0 1259100 -329.82728 -329.82728 0.71336877 0.20852267 2.0216396 -0.090055944 -329.82728 0 1259200 -329.82728 -329.82728 0.5733581 -0.397532 0.75154202 1.3660643 -329.82728 0 1259300 -329.82728 -329.82728 -0.055839326 -0.033490942 -0.08197436 -0.052052676 -329.82728 0 1259339 -329.82728 -329.82728 0.0007572814 -0.0095037928 -0.0032709112 0.015046548 -329.82728 0 Loop time of 0.351173 on 1 procs for 427 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 = -329.82701445 -329.827278149 -329.827278149 Force two-norm initial, final = 0.249095 2.35454e-05 Force max component initial, final = 0.238542 1.86795e-05 Final line search alpha, max atom move = 1 1.86795e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29527 | 0.29527 | 0.29527 | 0.0 | 84.08 Neigh | 0.010757 | 0.010757 | 0.010757 | 0.0 | 3.06 Comm | 0.010791 | 0.010791 | 0.010791 | 0.0 | 3.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.12 Other | | 0.03387 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1259339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259339 -329.85135 -329.85135 -121.63692 11.137693 -33.431645 -342.6168 -329.85135 0 1259400 -329.85213 -329.85213 0.32797323 7.5137552 -15.352027 8.8221918 -329.85213 0 1259500 -329.85214 -329.85214 0.38022502 1.4005207 -0.31358544 0.053739817 -329.85214 0 1259600 -329.85214 -329.85214 0.42711317 0.84300281 0.048077633 0.39025905 -329.85214 0 1259700 -329.85214 -329.85214 0.016970214 0.0068607287 0.017679926 0.026369988 -329.85214 0 1259800 -329.85214 -329.85214 0.0015466935 0.0023399847 -0.001139298 0.0034393939 -329.85214 0 1259900 -329.85214 -329.85214 0.00025625243 0.00012010342 0.00036388139 0.00028477247 -329.85214 0 1260000 -329.85214 -329.85214 1.1847117e-07 1.200646e-06 -7.1516538e-07 -1.3006715e-07 -329.85214 0 1260100 -329.85214 -329.85214 5.9120677e-10 5.8973015e-08 6.0244291e-08 -1.1744369e-07 -329.85214 0 1260200 -329.85214 -329.85214 1.2172844e-09 -1.9640168e-09 3.6931043e-10 5.2465595e-09 -329.85214 0 1260229 -329.85214 -329.85214 -2.594809e-09 -2.0546813e-09 -3.1720324e-09 -2.5577132e-09 -329.85214 0 Loop time of 0.751006 on 1 procs for 890 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 = -329.851348788 -329.852143575 -329.852143575 Force two-norm initial, final = 0.442899 6.07712e-12 Force max component initial, final = 0.425311 3.93721e-12 Final line search alpha, max atom move = 1 3.93721e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62956 | 0.62956 | 0.62956 | 0.0 | 83.83 Neigh | 0.023757 | 0.023757 | 0.023757 | 0.0 | 3.16 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 3.07 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.11 Other | | 0.07359 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1260229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260229 -329.88563 -329.88563 -168.26351 30.669535 -49.296402 -486.16365 -329.88563 0 1260300 -329.88721 -329.88721 -0.60250171 -1.3260971 -9.6237369 9.1423289 -329.88721 0 1260400 -329.88722 -329.88722 -0.45246002 -0.37887267 0.65142175 -1.6299291 -329.88722 0 1260500 -329.88722 -329.88722 -0.18511423 0.043521384 -0.33558222 -0.26328186 -329.88722 0 1260600 -329.88722 -329.88722 0.079133433 0.085240796 0.081938473 0.070221031 -329.88722 0 1260700 -329.88722 -329.88722 -0.065311548 -0.00045198073 -0.14702818 -0.048454481 -329.88722 0 1260800 -329.88722 -329.88722 -0.00097563105 -0.0018849533 0.0002093322 -0.001251272 -329.88722 0 1260900 -329.88722 -329.88722 0.00017184123 0.00018047224 0.00012824524 0.00020680622 -329.88722 0 1261000 -329.88722 -329.88722 -1.5054448e-07 -1.5851502e-07 -1.2943852e-07 -1.636799e-07 -329.88722 0 1261015 -329.88722 -329.88722 -9.4993561e-09 -1.0692532e-08 -1.4156086e-08 -3.6494505e-09 -329.88722 0 Loop time of 0.643336 on 1 procs for 786 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 = -329.885629439 -329.887224191 -329.887224191 Force two-norm initial, final = 0.628789 3.10228e-11 Force max component initial, final = 0.603438 1.75684e-11 Final line search alpha, max atom move = 1 1.75684e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54136 | 0.54136 | 0.54136 | 0.0 | 84.15 Neigh | 0.019337 | 0.019337 | 0.019337 | 0.0 | 3.01 Comm | 0.01955 | 0.01955 | 0.01955 | 0.0 | 3.04 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.12 Other | | 0.06214 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1261015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261015 -329.92955 -329.92955 -218.72171 34.293223 -64.280327 -626.17802 -329.92955 0 1261100 -329.93219 -329.93219 10.292095 5.3385366 14.388846 11.148901 -329.93219 0 1261200 -329.93222 -329.93222 0.35725809 3.2912696 -2.9779598 0.75846452 -329.93222 0 1261300 -329.93222 -329.93222 -0.12511739 0.10533114 -0.20049768 -0.28018564 -329.93222 0 1261400 -329.93222 -329.93222 0.0034287587 0.0060702649 0.0059924298 -0.0017764186 -329.93222 0 1261500 -329.93222 -329.93222 -0.0050250613 -0.0031124794 -0.0049045497 -0.0070581546 -329.93222 0 1261558 -329.93222 -329.93222 -2.2070876e-05 -2.7663361e-05 -3.9716108e-05 1.1668421e-06 -329.93222 0 Loop time of 0.47939 on 1 procs for 543 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 = -329.929554801 -329.932224159 -329.932224159 Force two-norm initial, final = 0.808961 9.67963e-08 Force max component initial, final = 0.777111 4.928e-08 Final line search alpha, max atom move = 1 4.928e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38705 | 0.38705 | 0.38705 | 0.0 | 80.74 Neigh | 0.031177 | 0.031177 | 0.031177 | 0.0 | 6.50 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 3.19 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.12 Other | | 0.04521 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1261558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261558 -329.98306 -329.98306 -264.66539 34.309228 -74.424814 -753.88059 -329.98306 0 1261600 -329.98681 -329.98681 15.472207 47.093182 -0.62190538 -0.05465717 -329.98681 0 1261700 -329.98698 -329.98698 -16.436367 -15.480192 -18.18221 -15.646699 -329.98698 0 1261800 -329.98699 -329.98699 0.00029803082 0.35910556 0.61480059 -0.97301206 -329.98699 0 1261900 -329.98699 -329.98699 -0.25393236 -0.20446855 -0.243343 -0.31398553 -329.98699 0 1262000 -329.98699 -329.98699 -0.044253313 0.13009197 -0.11573639 -0.14711552 -329.98699 0 1262098 -329.98699 -329.98699 0.049333383 0.054850054 0.054334754 0.038815342 -329.98699 0 Loop time of 0.479902 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 = -329.983056675 -329.986987916 -329.986987916 Force two-norm initial, final = 0.972631 0.000110301 Force max component initial, final = 0.93541 6.80331e-05 Final line search alpha, max atom move = 1 6.80331e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3859 | 0.3859 | 0.3859 | 0.0 | 80.41 Neigh | 0.032376 | 0.032376 | 0.032376 | 0.0 | 6.75 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 3.19 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.13 Other | | 0.0456 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1262098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262098 -330.04533 -330.04533 -293.625 47.222609 -76.435945 -851.66166 -330.04533 0 1262100 -330.04578 -330.04578 -65.89526 -102.90613 -111.00801 16.228361 -330.04578 0 1262200 -330.05046 -330.05046 -4.0691797 3.1580252 -11.889251 -3.4763138 -330.05046 0 1262300 -330.05048 -330.05048 0.2729209 0.30879793 0.25368454 0.25628022 -330.05048 0 1262400 -330.05048 -330.05048 0.063608044 -0.0049271997 -0.0052215196 0.20097285 -330.05048 0 1262500 -330.05048 -330.05048 -0.001477348 0.20729865 -0.19755439 -0.014176302 -330.05048 0 1262600 -330.05048 -330.05048 -1.1269782e-05 0.00015274858 -3.876945e-05 -0.00014778847 -330.05048 0 1262700 -330.05048 -330.05048 1.5531191e-06 -3.3425829e-06 7.0668226e-06 9.3511767e-07 -330.05048 0 1262752 -330.05048 -330.05048 -6.55672e-07 -5.1007733e-07 -1.036089e-06 -4.2084969e-07 -330.05048 0 Loop time of 0.549887 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.045329555 -330.050479136 -330.050479136 Force two-norm initial, final = 1.09837 1.61384e-09 Force max component initial, final = 1.05648 1.28495e-09 Final line search alpha, max atom move = 1 1.28495e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4513 | 0.4513 | 0.4513 | 0.0 | 82.07 Neigh | 0.028112 | 0.028112 | 0.028112 | 0.0 | 5.11 Comm | 0.017259 | 0.017259 | 0.017259 | 0.0 | 3.14 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.12 Other | | 0.0524 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1262752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262752 -330.11392 -330.11392 -303.6297 65.458589 -72.518343 -903.82934 -330.11392 0 1262800 -330.1198 -330.1198 -43.427503 -64.988027 -23.570128 -41.724354 -330.1198 0 1262900 -330.11997 -330.11997 -0.49180454 0.63127256 -0.48129529 -1.6253909 -330.11997 0 1263000 -330.11997 -330.11997 -0.08817308 0.26021162 -0.22304552 -0.30168535 -330.11997 0 1263100 -330.11997 -330.11997 -0.13006105 -0.26223099 -0.30536406 0.17741191 -330.11997 0 1263200 -330.11997 -330.11997 0.19367132 -0.22617808 0.24729369 0.55989836 -330.11997 0 1263300 -330.11997 -330.11997 0.054923254 0.17679316 0.038096394 -0.050119788 -330.11997 0 1263400 -330.11997 -330.11997 0.051348616 -0.095263342 0.12879444 0.12051475 -330.11997 0 1263500 -330.11997 -330.11997 0.00036296553 -0.0051128717 -0.0053693807 0.011571149 -330.11997 0 1263541 -330.11997 -330.11997 0.00037896619 -0.0007650802 0.00044097394 0.0014610048 -330.11997 0 Loop time of 0.670189 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.113917448 -330.119969502 -330.119969502 Force two-norm initial, final = 1.16678 8.49678e-06 Force max component initial, final = 1.1209 2.2373e-06 Final line search alpha, max atom move = 1 2.2373e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54744 | 0.54744 | 0.54744 | 0.0 | 81.68 Neigh | 0.037201 | 0.037201 | 0.037201 | 0.0 | 5.55 Comm | 0.021032 | 0.021032 | 0.021032 | 0.0 | 3.14 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.12 Other | | 0.06358 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 1263541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263541 -330.18452 -330.18452 -298.79132 72.138474 -66.540348 -901.97208 -330.18452 0 1263600 -330.19079 -330.19079 -0.91045403 -5.7755262 1.442222 1.6019421 -330.19079 0 1263700 -330.19093 -330.19093 -2.2303388 0.6822642 -0.88918448 -6.4840963 -330.19093 0 1263800 -330.19093 -330.19093 -0.18424134 0.85965116 -0.4157129 -0.99666229 -330.19093 0 1263900 -330.19093 -330.19093 0.22788431 0.097304854 -0.60500132 1.1913494 -330.19093 0 1264000 -330.19093 -330.19093 -0.11797566 -0.16835096 -0.11726722 -0.068308804 -330.19093 0 1264100 -330.19093 -330.19093 -0.023541543 -0.10534523 0.092868469 -0.058147864 -330.19093 0 1264200 -330.19093 -330.19093 -0.005496426 -0.0035555495 -0.010238835 -0.0026948939 -330.19093 0 1264300 -330.19093 -330.19093 -4.5647826e-06 7.6717454e-05 -5.04123e-05 -3.9999502e-05 -330.19093 0 1264400 -330.19093 -330.19093 -1.7596762e-06 -1.2594007e-06 -1.9959093e-06 -2.0237187e-06 -330.19093 0 1264500 -330.19093 -330.19093 -7.5108296e-10 -6.229387e-09 5.310812e-09 -1.3346739e-09 -330.19093 0 1264509 -330.19093 -330.19093 2.4265171e-09 1.0109363e-09 2.2531201e-09 4.0154948e-09 -330.19093 0 Loop time of 0.776601 on 1 procs for 968 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 = -330.184516431 -330.190930156 -330.190930156 Force two-norm initial, final = 1.16619 6.92521e-12 Force max component initial, final = 1.11831 4.97975e-12 Final line search alpha, max atom move = 1 4.97975e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65252 | 0.65252 | 0.65252 | 0.0 | 84.02 Neigh | 0.025709 | 0.025709 | 0.025709 | 0.0 | 3.31 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 3.04 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.11 Other | | 0.0737 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 74 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264509 -330.25119 -330.25119 -280.38804 60.013677 -59.808518 -841.36929 -330.25119 0 1264600 -330.25718 -330.25718 -28.687568 -13.206594 -31.495764 -41.360346 -330.25718 0 1264700 -330.25724 -330.25724 1.801245 1.6335272 2.9376963 0.83251135 -330.25724 0 1264800 -330.25724 -330.25724 0.44393946 0.58426646 1.2347152 -0.48716324 -330.25724 0 1264900 -330.25724 -330.25724 0.011764304 -0.014471699 0.05277484 -0.0030102286 -330.25724 0 1264991 -330.25724 -330.25724 -0.0060513149 -0.0075420252 0.02703134 -0.037643259 -330.25724 0 Loop time of 0.422992 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251193205 -330.257236598 -330.257236598 Force two-norm initial, final = 1.08893 6.01347e-05 Force max component initial, final = 1.0429 4.66712e-05 Final line search alpha, max atom move = 1 4.66712e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32165 | 0.32165 | 0.32165 | 0.0 | 76.04 Neigh | 0.049743 | 0.049743 | 0.049743 | 0.0 | 11.76 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 3.43 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.11 Other | | 0.03658 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 120 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 : 1264991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264991 -330.30678 -330.30678 -243.27141 31.244047 -51.453719 -709.60454 -330.30678 0 1265000 -330.31045 -330.31045 -62.288657 -55.124407 -124.92452 -6.81704 -330.31045 0 1265100 -330.31151 -330.31151 -2.4842753 6.8004236 -24.79461 10.54136 -330.31151 0 1265200 -330.31154 -330.31154 -0.33748991 -0.57587216 -0.65093004 0.21433248 -330.31154 0 1265300 -330.31154 -330.31154 -0.022734634 0.25604365 -0.19537645 -0.1288711 -330.31154 0 1265400 -330.31154 -330.31154 0.00089762747 0.0011044899 0.00097898606 0.0006094065 -330.31154 0 1265500 -330.31154 -330.31154 1.209519e-05 1.2581164e-07 3.0601371e-05 5.5583884e-06 -330.31154 0 1265600 -330.31154 -330.31154 -2.4348915e-08 -2.376576e-08 -3.765692e-08 -1.1624066e-08 -330.31154 0 1265700 -330.31154 -330.31154 -8.0910229e-09 -1.2383586e-08 -1.0624957e-08 -1.2645258e-09 -330.31154 0 1265703 -330.31154 -330.31154 1.1303553e-09 -2.9858015e-10 2.300926e-09 1.38872e-09 -330.31154 0 Loop time of 0.57922 on 1 procs for 712 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 = -330.306779882 -330.311535973 -330.311535973 Force two-norm initial, final = 0.918774 4.61318e-12 Force max component initial, final = 0.87937 2.85087e-12 Final line search alpha, max atom move = 1 2.85087e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46704 | 0.46704 | 0.46704 | 0.0 | 80.63 Neigh | 0.040016 | 0.040016 | 0.040016 | 0.0 | 6.91 Comm | 0.018556 | 0.018556 | 0.018556 | 0.0 | 3.20 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.11 Other | | 0.0528 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1265703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265703 -330.34373 -330.34373 -172.01528 -1.2037089 -37.799064 -477.04306 -330.34373 0 1265800 -330.34623 -330.34623 -0.81890489 -1.0191832 -2.7661483 1.3286168 -330.34623 0 1265900 -330.34625 -330.34625 -0.22698839 -1.5869113 0.45690416 0.44904196 -330.34625 0 1266000 -330.34625 -330.34625 0.24469857 -0.71540247 1.1959869 0.25351132 -330.34625 0 1266100 -330.34625 -330.34625 -0.014565532 0.0092725076 0.032981351 -0.085950456 -330.34625 0 1266200 -330.34625 -330.34625 -0.015238188 -0.073353061 -0.034150454 0.061788953 -330.34625 0 1266300 -330.34625 -330.34625 -0.0058348088 -0.0013710719 -0.013558135 -0.0025752197 -330.34625 0 1266400 -330.34625 -330.34625 -0.0038318375 -0.0031499416 -0.0047134621 -0.0036321088 -330.34625 0 1266500 -330.34625 -330.34625 -2.9842511e-06 6.8092195e-05 6.1283471e-05 -0.00013832842 -330.34625 0 1266592 -330.34625 -330.34625 2.706466e-09 -1.6247993e-08 2.2425677e-08 1.9417141e-09 -330.34625 0 Loop time of 0.721749 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343732409 -330.34624823 -330.34624823 Force two-norm initial, final = 0.619028 5.25024e-11 Force max component initial, final = 0.591044 2.77805e-11 Final line search alpha, max atom move = 1 2.77805e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60357 | 0.60357 | 0.60357 | 0.0 | 83.63 Neigh | 0.026355 | 0.026355 | 0.026355 | 0.0 | 3.65 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 3.08 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.12 Other | | 0.06861 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266592 -330.35601 -330.35601 -43.807407 -12.11418 -11.378269 -107.92977 -330.35601 0 1266600 -330.35626 -330.35626 31.927107 45.814093 31.254086 18.713142 -330.35626 0 1266700 -330.35635 -330.35635 1.6719427 -1.5991321 5.5374738 1.0774866 -330.35635 0 1266800 -330.35636 -330.35636 -0.25549744 1.0089253 -0.11024354 -1.6651741 -330.35636 0 1266900 -330.35636 -330.35636 0.051841443 0.027915915 0.062757036 0.064851376 -330.35636 0 1267000 -330.35636 -330.35636 0.0011793467 0.0067818103 -0.0049530104 0.0017092404 -330.35636 0 1267100 -330.35636 -330.35636 6.6122995e-06 -6.5791184e-05 7.8911854e-05 6.7162283e-06 -330.35636 0 1267180 -330.35636 -330.35636 -3.8681569e-07 2.6286551e-07 -1.1795695e-06 -2.4374303e-07 -330.35636 0 Loop time of 0.464081 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356007659 -330.356359526 -330.356359526 Force two-norm initial, final = 0.150155 1.88113e-09 Force max component initial, final = 0.1337 1.46114e-09 Final line search alpha, max atom move = 1 1.46114e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38632 | 0.38632 | 0.38632 | 0.0 | 83.24 Neigh | 0.019395 | 0.019395 | 0.019395 | 0.0 | 4.18 Comm | 0.014224 | 0.014224 | 0.014224 | 0.0 | 3.06 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.13 Other | | 0.04344 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1267180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267180 -330.33979 -330.33979 148.30246 5.7314094 35.610194 403.56577 -330.33979 0 1267200 -330.34108 -330.34108 -13.949835 -1.7513675 14.377547 -54.475685 -330.34108 0 1267300 -330.34119 -330.34119 0.1439087 0.59199807 0.1975237 -0.35779567 -330.34119 0 1267400 -330.34119 -330.34119 0.11143405 0.3740865 -0.92072065 0.88093631 -330.34119 0 1267500 -330.34119 -330.34119 -0.017558079 0.088579611 -0.12444131 -0.016812537 -330.34119 0 1267600 -330.34119 -330.34119 -0.00018747152 -0.00015200381 -0.00022502998 -0.00018538076 -330.34119 0 1267700 -330.34119 -330.34119 -6.5505819e-09 -2.8607527e-08 1.2381828e-08 -3.4260468e-09 -330.34119 0 1267800 -330.34119 -330.34119 1.6417066e-08 8.9699464e-09 2.0686198e-08 1.9595054e-08 -330.34119 0 1267806 -330.34119 -330.34119 4.1627542e-09 4.5818243e-09 4.695431e-09 3.2110073e-09 -330.34119 0 Loop time of 0.529842 on 1 procs for 626 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 = -330.33979128 -330.341190406 -330.341190406 Force two-norm initial, final = 0.523381 1.03872e-11 Force max component initial, final = 0.4999 5.81689e-12 Final line search alpha, max atom move = 1 5.81689e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42782 | 0.42782 | 0.42782 | 0.0 | 80.75 Neigh | 0.020478 | 0.020478 | 0.020478 | 0.0 | 3.86 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 3.00 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.0649 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1267806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267806 -330.29982 -330.29982 257.77382 -22.330735 70.424943 725.22725 -330.29982 0 1267900 -330.30373 -330.30373 -14.783522 -21.584376 2.2397825 -25.005971 -330.30373 0 1268000 -330.30374 -330.30374 -1.5151948 -1.6348236 -4.4648433 1.5540826 -330.30374 0 1268100 -330.30374 -330.30374 -0.14146952 -0.24962551 0.0090403913 -0.18382343 -330.30374 0 1268200 -330.30374 -330.30374 -0.065240846 -0.059542417 -0.082141207 -0.054038915 -330.30374 0 1268300 -330.30374 -330.30374 -0.0015777206 -0.0013298152 -0.0024523583 -0.00095098845 -330.30374 0 1268400 -330.30374 -330.30374 -0.00058497148 -0.0014464708 -0.00017667763 -0.000131766 -330.30374 0 1268500 -330.30374 -330.30374 -8.8686828e-06 -9.6671257e-06 -7.4199212e-06 -9.5190015e-06 -330.30374 0 1268600 -330.30374 -330.30374 -1.1805013e-08 1.3259853e-08 -3.085818e-08 -1.7816713e-08 -330.30374 0 1268631 -330.30374 -330.30374 -2.4115603e-09 -4.5852801e-10 -4.0475559e-09 -2.728597e-09 -330.30374 0 Loop time of 0.737836 on 1 procs for 825 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 = -330.299823706 -330.303741188 -330.303741188 Force two-norm initial, final = 0.939706 1.20854e-11 Force max component initial, final = 0.898447 5.01507e-12 Final line search alpha, max atom move = 1 5.01507e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61872 | 0.61872 | 0.61872 | 0.0 | 83.86 Neigh | 0.0283 | 0.0283 | 0.0283 | 0.0 | 3.84 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 2.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.11 Other | | 0.06803 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1268631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268631 -330.24503 -330.24503 303.43547 -62.757793 91.643367 881.42084 -330.24503 0 1268700 -330.25045 -330.25045 11.658504 12.022303 18.010271 4.9429371 -330.25045 0 1268800 -330.25053 -330.25053 -0.58935766 -4.3527639 -2.8685189 5.4532098 -330.25053 0 1268900 -330.25053 -330.25053 -0.033503627 -0.47485516 0.31238894 0.061955339 -330.25053 0 1269000 -330.25053 -330.25053 -0.34594932 -0.37665293 -0.1993572 -0.46183784 -330.25053 0 1269100 -330.25053 -330.25053 -0.034449981 -0.025452633 -0.0031538639 -0.074743445 -330.25053 0 1269200 -330.25053 -330.25053 -0.00050069483 -0.00056199923 -0.00027965761 -0.00066042764 -330.25053 0 1269260 -330.25053 -330.25053 -0.00013786844 -0.00017051955 -4.9923743e-05 -0.00019316202 -330.25053 0 Loop time of 0.541302 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.245032829 -330.250531512 -330.250531512 Force two-norm initial, final = 1.14499 5.16573e-07 Force max component initial, final = 1.09214 2.3929e-07 Final line search alpha, max atom move = 1 2.3929e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43742 | 0.43742 | 0.43742 | 0.0 | 80.81 Neigh | 0.035059 | 0.035059 | 0.035059 | 0.0 | 6.48 Comm | 0.017293 | 0.017293 | 0.017293 | 0.0 | 3.19 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.11 Other | | 0.05082 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1269260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269260 -330.18259 -330.18259 317.19349 -91.462234 103.15426 939.88845 -330.18259 0 1269300 -330.1884 -330.1884 11.754134 25.195081 -7.9964151 18.063736 -330.1884 0 1269400 -330.18862 -330.18862 1.3878525 0.58429945 0.22084705 3.3584109 -330.18862 0 1269500 -330.18862 -330.18862 1.5581227 -0.069969696 1.9027808 2.841557 -330.18862 0 1269600 -330.18862 -330.18862 0.50059868 0.19206358 1.3608611 -0.051128643 -330.18862 0 1269700 -330.18862 -330.18862 0.017210704 0.031581131 0.037861463 -0.017810481 -330.18862 0 1269767 -330.18862 -330.18862 0.0098980388 0.0019029312 0.021597785 0.0061934004 -330.18862 0 Loop time of 0.456172 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.182593351 -330.188620186 -330.188620186 Force two-norm initial, final = 1.22366 3.34245e-05 Force max component initial, final = 1.16483 2.67711e-05 Final line search alpha, max atom move = 1 2.67711e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36649 | 0.36649 | 0.36649 | 0.0 | 80.34 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 6.82 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 3.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.11 Other | | 0.04311 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1269767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269767 -330.11839 -330.11839 313.07214 -100.85667 107.16896 932.90413 -330.11839 0 1269800 -330.12392 -330.12392 3.291795 -48.268999 75.639294 -17.494911 -330.12392 0 1269900 -330.12414 -330.12414 -2.5637561 -1.5040651 3.298586 -9.4857893 -330.12414 0 1270000 -330.12414 -330.12414 -0.30833117 -0.15745014 0.66155486 -1.4290982 -330.12414 0 1270100 -330.12415 -330.12415 -0.55097436 -0.18020502 0.5640462 -2.0367643 -330.12415 0 1270200 -330.12415 -330.12415 0.017421453 -0.047551627 0.014235125 0.085580861 -330.12415 0 1270300 -330.12415 -330.12415 -0.01257167 -0.040467533 -0.11189948 0.11465201 -330.12415 0 1270400 -330.12415 -330.12415 -0.022018128 -0.011086625 -0.0024982861 -0.052469473 -330.12415 0 1270500 -330.12415 -330.12415 0.0091308479 0.0012316242 0.011093033 0.015067886 -330.12415 0 1270600 -330.12415 -330.12415 7.1551892e-07 2.3418531e-06 7.8879701e-07 -9.8409335e-07 -330.12415 0 1270700 -330.12415 -330.12415 2.1933988e-09 -5.4363236e-10 2.6039721e-09 4.5198566e-09 -330.12415 0 1270719 -330.12415 -330.12415 -3.4338091e-09 5.3816968e-09 -5.0201781e-09 -1.0662946e-08 -330.12415 0 Loop time of 0.761502 on 1 procs for 952 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.118391013 -330.124145363 -330.124145363 Force two-norm initial, final = 1.21564 2.06214e-11 Force max component initial, final = 1.15643 1.32153e-11 Final line search alpha, max atom move = 1 1.32153e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63142 | 0.63142 | 0.63142 | 0.0 | 82.92 Neigh | 0.033458 | 0.033458 | 0.033458 | 0.0 | 4.39 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 3.12 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.12 Other | | 0.07175 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1270719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270719 -330.0571 -330.0571 298.35679 -89.558213 106.07926 878.54931 -330.0571 0 1270800 -330.06203 -330.06203 -2.848329 -20.59697 6.4963037 5.5556792 -330.06203 0 1270900 -330.06207 -330.06207 3.4249769 6.0167861 2.5898712 1.6682733 -330.06207 0 1271000 -330.06207 -330.06207 -0.3543428 -0.54489897 0.11076178 -0.62889121 -330.06207 0 1271100 -330.06207 -330.06207 -0.25420947 -0.27292368 -0.6087595 0.11905478 -330.06207 0 1271200 -330.06207 -330.06207 0.17915005 -0.2215774 0.35627966 0.4027479 -330.06207 0 1271300 -330.06207 -330.06207 0.011472872 -0.20458485 0.018823781 0.22017969 -330.06207 0 1271400 -330.06207 -330.06207 -0.044158806 -0.063227757 -0.06631174 -0.0029369219 -330.06207 0 1271500 -330.06207 -330.06207 4.0696765e-05 -0.00034592765 -0.00053977927 0.0010077972 -330.06207 0 1271600 -330.06207 -330.06207 -2.738221e-06 3.9401669e-05 9.1943691e-07 -4.8535769e-05 -330.06207 0 1271700 -330.06207 -330.06207 3.8119166e-07 8.3627223e-08 5.2799393e-07 5.3195384e-07 -330.06207 0 1271749 -330.06207 -330.06207 -8.8967633e-10 -1.6169261e-09 -5.7905578e-09 4.738455e-09 -330.06207 0 Loop time of 0.844025 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057095154 -330.062069094 -330.062069094 Force two-norm initial, final = 1.14398 1.15958e-11 Force max component initial, final = 1.08929 7.18087e-12 Final line search alpha, max atom move = 1 7.18087e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69728 | 0.69728 | 0.69728 | 0.0 | 82.61 Neigh | 0.038522 | 0.038522 | 0.038522 | 0.0 | 4.56 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 3.13 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.11 Other | | 0.08064 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 1271749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271749 -330.00223 -330.00223 273.25866 -67.24281 99.792367 787.22643 -330.00223 0 1271800 -330.00607 -330.00607 -37.290079 -47.230577 -31.55441 -33.085249 -330.00607 0 1271900 -330.00614 -330.00614 0.95709364 4.4964372 1.0741404 -2.6992966 -330.00614 0 1272000 -330.00615 -330.00615 0.069575773 0.2094539 -0.21348155 0.21275497 -330.00615 0 1272100 -330.00615 -330.00615 0.07162223 0.075742721 0.05166878 0.08745519 -330.00615 0 1272200 -330.00615 -330.00615 0.007735764 0.0059388131 -0.00092254031 0.018191019 -330.00615 0 1272251 -330.00615 -330.00615 -0.0041959236 -0.0054217386 -0.0036293979 -0.0035366343 -330.00615 0 Loop time of 0.430628 on 1 procs for 502 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.00223032 -330.006145343 -330.006145343 Force two-norm initial, final = 1.02353 1.59207e-05 Force max component initial, final = 0.976281 6.72621e-06 Final line search alpha, max atom move = 1 6.72621e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35154 | 0.35154 | 0.35154 | 0.0 | 81.64 Neigh | 0.023438 | 0.023438 | 0.023438 | 0.0 | 5.44 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 3.17 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.11 Other | | 0.04144 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272251 -329.95599 -329.95599 234.07288 -50.156455 86.221761 666.15333 -329.95599 0 1272300 -329.9587 -329.9587 -65.309184 -90.012635 -47.912625 -58.002292 -329.9587 0 1272400 -329.95875 -329.95875 -0.25738041 -0.48209388 0.44972476 -0.73977211 -329.95875 0 1272500 -329.95875 -329.95875 0.013860682 0.02015148 0.013297149 0.0081334175 -329.95875 0 1272600 -329.95875 -329.95875 0.14852475 0.17422225 0.12512795 0.14622405 -329.95875 0 1272700 -329.95875 -329.95875 -0.00024019484 0.0010603218 0.00082091064 -0.002601817 -329.95875 0 1272800 -329.95875 -329.95875 -5.4470569e-06 1.6632531e-05 -3.709798e-05 4.124279e-06 -329.95875 0 1272900 -329.95875 -329.95875 -1.051694e-08 -9.3493648e-08 -7.1599098e-08 1.3354192e-07 -329.95875 0 1272936 -329.95875 -329.95875 -4.8001816e-10 5.0480977e-09 -2.1257956e-09 -4.3623565e-09 -329.95875 0 Loop time of 0.752614 on 1 procs for 685 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 = -329.955990237 -329.958751413 -329.958751413 Force two-norm initial, final = 0.865051 1.28017e-11 Force max component initial, final = 0.826309 6.26361e-12 Final line search alpha, max atom move = 1 6.26361e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61836 | 0.61836 | 0.61836 | 0.0 | 82.16 Neigh | 0.041743 | 0.041743 | 0.041743 | 0.0 | 5.55 Comm | 0.025971 | 0.025971 | 0.025971 | 0.0 | 3.45 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.06569 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 53 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 : 1272936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272936 -329.91935 -329.91935 185.52265 -36.409059 66.952684 526.02434 -329.91935 0 1273000 -329.92103 -329.92103 -1.2343642 -2.9827187 0.72342179 -1.4437957 -329.92103 0 1273100 -329.92105 -329.92105 1.6239137 -0.16367167 -0.71793184 5.7533446 -329.92105 0 1273200 -329.92105 -329.92105 0.17247161 0.14332841 0.049562015 0.32452439 -329.92105 0 1273300 -329.92105 -329.92105 0.037767594 0.045283196 0.037873288 0.030146298 -329.92105 0 1273400 -329.92105 -329.92105 -0.00016505216 -0.0023817262 0.0042109442 -0.0023243744 -329.92105 0 1273442 -329.92105 -329.92105 -0.001706636 -0.00075926688 -0.0021436347 -0.0022170065 -329.92105 0 Loop time of 0.425174 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.919350752 -329.921051821 -329.921051821 Force two-norm initial, final = 0.682035 4.05514e-06 Force max component initial, final = 0.652614 2.75037e-06 Final line search alpha, max atom move = 1 2.75037e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34152 | 0.34152 | 0.34152 | 0.0 | 80.33 Neigh | 0.029604 | 0.029604 | 0.029604 | 0.0 | 6.96 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 3.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.12 Other | | 0.03968 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 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 : 1273442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273442 -329.89291 -329.89291 136.8392 -13.640631 46.426855 377.73139 -329.89291 0 1273500 -329.89376 -329.89376 8.2962409 10.756054 7.9347662 6.1979024 -329.89376 0 1273600 -329.89378 -329.89378 -1.4050095 -1.3861076 -1.6953421 -1.1335787 -329.89378 0 1273700 -329.89378 -329.89378 -0.098433313 0.13830201 -0.33380356 -0.099798393 -329.89378 0 1273800 -329.89378 -329.89378 0.018790091 0.11074891 0.23454091 -0.28891955 -329.89378 0 1273900 -329.89378 -329.89378 -1.3760319e-05 -0.00054433033 0.0012626768 -0.00075962746 -329.89378 0 1274000 -329.89378 -329.89378 0.001119669 0.00095167109 0.0011148086 0.0012925272 -329.89378 0 1274100 -329.89378 -329.89378 2.6666745e-06 -9.7717186e-05 0.00015354144 -4.7824227e-05 -329.89378 0 1274200 -329.89378 -329.89378 -1.8571688e-06 -1.8381115e-06 -1.9050174e-06 -1.8283774e-06 -329.89378 0 1274300 -329.89378 -329.89378 1.6904244e-08 5.542416e-09 1.4269167e-08 3.0901148e-08 -329.89378 0 1274333 -329.89378 -329.89378 -3.1265681e-09 -1.7139902e-10 -1.4296559e-09 -7.7786493e-09 -329.89378 0 Loop time of 0.974367 on 1 procs for 891 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 = -329.892912247 -329.893780223 -329.893780223 Force two-norm initial, final = 0.488233 1.30327e-11 Force max component initial, final = 0.468706 9.65175e-12 Final line search alpha, max atom move = 1 9.65175e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83266 | 0.83266 | 0.83266 | 0.0 | 85.46 Neigh | 0.031482 | 0.031482 | 0.031482 | 0.0 | 3.23 Comm | 0.033535 | 0.033535 | 0.033535 | 0.0 | 3.44 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.07563 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1274333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274333 -329.87746 -329.87746 85.521095 7.0631069 26.721234 222.77894 -329.87746 0 1274400 -329.87776 -329.87776 2.9670018 5.0424396 -0.76739797 4.6259639 -329.87776 0 1274500 -329.87776 -329.87776 2.0222055 2.854963 1.2083982 2.0032553 -329.87776 0 1274600 -329.87776 -329.87776 0.0033245485 -0.020468211 -0.014084031 0.044525887 -329.87776 0 1274700 -329.87776 -329.87776 5.0599792e-05 0.001013118 -5.8794583e-05 -0.00080252403 -329.87776 0 1274751 -329.87776 -329.87776 1.7601908e-05 -0.00034481091 -0.0006483844 0.001046001 -329.87776 0 Loop time of 0.357679 on 1 procs for 418 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.877460311 -329.877760521 -329.877760521 Force two-norm initial, final = 0.287455 1.59158e-06 Force max component initial, final = 0.276467 1.29806e-06 Final line search alpha, max atom move = 1 1.29806e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29575 | 0.29575 | 0.29575 | 0.0 | 82.69 Neigh | 0.015083 | 0.015083 | 0.015083 | 0.0 | 4.22 Comm | 0.011278 | 0.011278 | 0.011278 | 0.0 | 3.15 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.12 Other | | 0.03504 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274751 -329.8736 -329.8736 23.796049 4.6900509 7.4314903 59.266605 -329.8736 0 1274800 -329.87363 -329.87363 -1.5764064 -3.3430301 0.83463545 -2.2208246 -329.87363 0 1274900 -329.87363 -329.87363 -0.25401241 -0.18309727 -0.13559992 -0.44334003 -329.87363 0 1275000 -329.87363 -329.87363 -0.085962898 -0.095659121 -0.12025047 -0.0419791 -329.87363 0 1275100 -329.87363 -329.87363 -0.0068352768 -0.00525427 -0.006220071 -0.0090314893 -329.87363 0 1275200 -329.87363 -329.87363 1.6581385e-06 -8.5179035e-07 -9.1564904e-06 1.4982696e-05 -329.87363 0 1275300 -329.87363 -329.87363 -4.5555705e-08 -9.5190582e-08 -9.6492242e-08 5.501571e-08 -329.87363 0 1275366 -329.87363 -329.87363 3.1703381e-08 2.3938897e-08 3.5601117e-09 6.7611135e-08 -329.87363 0 Loop time of 0.621965 on 1 procs for 615 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 = -329.873601312 -329.873630987 -329.873630987 Force two-norm initial, final = 0.0773516 8.94769e-11 Force max component initial, final = 0.073555 8.39109e-11 Final line search alpha, max atom move = 1 8.39109e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5248 | 0.5248 | 0.5248 | 0.0 | 84.38 Neigh | 0.010698 | 0.010698 | 0.010698 | 0.0 | 1.72 Comm | 0.015327 | 0.015327 | 0.015327 | 0.0 | 2.46 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.10 Other | | 0.07044 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275366 -329.88137 -329.88137 -41.204019 -6.8938015 -11.794771 -104.92349 -329.88137 0 1275400 -329.88147 -329.88147 -0.14195267 2.299142 -2.6901398 -0.034860263 -329.88147 0 1275500 -329.88147 -329.88147 -0.79985315 2.005383 -1.4851369 -2.9198056 -329.88147 0 1275600 -329.88147 -329.88147 -0.3222618 -1.3674503 0.60910914 -0.20844426 -329.88147 0 1275700 -329.88147 -329.88147 -0.13463241 0.42498297 -0.69302606 -0.13585414 -329.88147 0 1275800 -329.88147 -329.88147 -0.021073815 -0.0061032615 -0.048806232 -0.0083119504 -329.88147 0 1275866 -329.88147 -329.88147 -0.00029332493 -0.0028137325 -0.0037317741 0.0056655318 -329.88147 0 Loop time of 0.432325 on 1 procs for 500 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 = -329.881369084 -329.881468855 -329.881468855 Force two-norm initial, final = 0.138056 1.1699e-05 Force max component initial, final = 0.130222 7.03156e-06 Final line search alpha, max atom move = 1 7.03156e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36318 | 0.36318 | 0.36318 | 0.0 | 84.01 Neigh | 0.018132 | 0.018132 | 0.018132 | 0.0 | 4.19 Comm | 0.012165 | 0.012165 | 0.012165 | 0.0 | 2.81 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.11 Other | | 0.03828 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275866 -329.90027 -329.90027 -96.48202 0.84434172 -31.020185 -259.27022 -329.90027 0 1275900 -329.90073 -329.90073 -1.2511677 -0.013371507 -1.8144297 -1.9257018 -329.90073 0 1276000 -329.90075 -329.90075 0.0082891688 -1.1072783 1.8508461 -0.71870028 -329.90075 0 1276100 -329.90075 -329.90075 0.070511509 0.11924825 0.11741016 -0.025123885 -329.90075 0 1276200 -329.90075 -329.90075 -0.12601047 -0.017943833 -0.17744309 -0.1826445 -329.90075 0 1276300 -329.90075 -329.90075 0.0019459668 -0.00058133513 0.03006089 -0.023641655 -329.90075 0 1276400 -329.90075 -329.90075 0.0010045828 0.0008647694 0.0011750783 0.00097390057 -329.90075 0 1276500 -329.90075 -329.90075 2.7130549e-06 -8.5560781e-05 6.1007094e-05 3.2692851e-05 -329.90075 0 1276600 -329.90075 -329.90075 -7.5556664e-06 -1.7356221e-06 9.0024872e-07 -2.1831626e-05 -329.90075 0 1276700 -329.90075 -329.90075 -1.8045063e-09 -2.4898931e-08 -2.428187e-10 1.9728231e-08 -329.90075 0 1276733 -329.90075 -329.90075 1.9152139e-08 1.6121773e-08 6.2094847e-09 3.512516e-08 -329.90075 0 Loop time of 0.707392 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900267663 -329.900754815 -329.900754815 Force two-norm initial, final = 0.336763 4.89177e-11 Force max component initial, final = 0.321772 4.35934e-11 Final line search alpha, max atom move = 1 4.35934e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59734 | 0.59734 | 0.59734 | 0.0 | 84.44 Neigh | 0.016116 | 0.016116 | 0.016116 | 0.0 | 2.28 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 3.09 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.12 Other | | 0.07102 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1276733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276733 -329.92953 -329.92953 -144.83544 20.759531 -50.75745 -404.5084 -329.92953 0 1276800 -329.93066 -329.93066 2.6750545 -2.4118643 14.848568 -4.4115399 -329.93066 0 1276900 -329.93068 -329.93068 -0.55113004 0.38167199 -2.4856613 0.45059917 -329.93068 0 1277000 -329.93068 -329.93068 -0.0036785233 -0.0016257112 0.084309526 -0.093719385 -329.93068 0 1277100 -329.93068 -329.93068 0.00033100277 -0.0015277937 0.0027840519 -0.00026324987 -329.93068 0 1277200 -329.93068 -329.93068 0.0010624129 -0.0016685765 0.0069327733 -0.002076958 -329.93068 0 1277300 -329.93068 -329.93068 0.00016874637 5.930233e-05 -0.0018006147 0.0022475515 -329.93068 0 1277400 -329.93068 -329.93068 0.00015414293 0.00016335508 0.00016984639 0.00012922733 -329.93068 0 1277500 -329.93068 -329.93068 4.7502216e-08 -3.141126e-07 -1.7410374e-06 2.1976566e-06 -329.93068 0 1277572 -329.93068 -329.93068 -7.2108151e-08 -3.4671302e-08 -1.1238567e-07 -6.9267476e-08 -329.93068 0 Loop time of 0.832687 on 1 procs for 839 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 = -329.929534479 -329.930682595 -329.930682595 Force two-norm initial, final = 0.525091 1.69991e-10 Force max component initial, final = 0.501979 1.39449e-10 Final line search alpha, max atom move = 1 1.39449e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69503 | 0.69503 | 0.69503 | 0.0 | 83.47 Neigh | 0.019395 | 0.019395 | 0.019395 | 0.0 | 2.33 Comm | 0.040694 | 0.040694 | 0.040694 | 0.0 | 4.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.11 Other | | 0.07654 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1277572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277572 -329.96859 -329.96859 -194.59058 31.556607 -70.399966 -544.92838 -329.96859 0 1277600 -329.97054 -329.97054 -9.3309639 19.71326 -39.514939 -8.1912128 -329.97054 0 1277700 -329.97067 -329.97067 0.6613875 0.79083952 0.76988576 0.42343723 -329.97067 0 1277800 -329.97067 -329.97067 -0.057306883 -0.095208354 -0.1165382 0.039825904 -329.97067 0 1277900 -329.97067 -329.97067 -0.0015374702 0.0059376769 -0.0032928751 -0.0072572124 -329.97067 0 1277964 -329.97067 -329.97067 -3.5850723e-05 -3.10178e-05 -3.9908234e-05 -3.6626135e-05 -329.97067 0 Loop time of 0.323509 on 1 procs for 392 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 = -329.968591248 -329.970665989 -329.970665989 Force two-norm initial, final = 0.706962 9.4645e-08 Force max component initial, final = 0.676148 4.95102e-08 Final line search alpha, max atom move = 1 4.95102e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26286 | 0.26286 | 0.26286 | 0.0 | 81.25 Neigh | 0.018489 | 0.018489 | 0.018489 | 0.0 | 5.72 Comm | 0.010451 | 0.010451 | 0.010451 | 0.0 | 3.23 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.12 Other | | 0.03124 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3537 ave 3537 max 3537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1277964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277964 -330.01706 -330.01706 -241.42115 36.940069 -86.325349 -674.87817 -330.01706 0 1278000 -330.02013 -330.02013 41.796029 -4.8182197 154.73524 -24.52893 -330.02013 0 1278100 -330.02025 -330.02025 -6.0892664 5.7971629 -3.0316946 -21.033267 -330.02025 0 1278200 -330.02026 -330.02026 2.5445816 -0.050968948 3.0716393 4.6130744 -330.02026 0 1278300 -330.02026 -330.02026 -0.016560582 0.092155792 0.038362159 -0.1801997 -330.02026 0 1278331 -330.02026 -330.02026 0.020052167 0.04136955 0.047386853 -0.028599902 -330.02026 0 Loop time of 0.346087 on 1 procs for 367 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 = -330.017059209 -330.020262971 -330.020262971 Force two-norm initial, final = 0.874475 0.000127492 Force max component initial, final = 0.837245 5.87758e-05 Final line search alpha, max atom move = 1 5.87758e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24602 | 0.24602 | 0.24602 | 0.0 | 71.09 Neigh | 0.057828 | 0.057828 | 0.057828 | 0.0 | 16.71 Comm | 0.012898 | 0.012898 | 0.012898 | 0.0 | 3.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.10 Other | | 0.02891 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 146 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 : 1278331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278331 -330.07395 -330.07395 -273.79362 52.211733 -94.677264 -778.91534 -330.07395 0 1278400 -330.07824 -330.07824 14.698297 38.644766 -13.315095 18.765221 -330.07824 0 1278500 -330.0783 -330.0783 0.68436226 -0.1167415 1.8258962 0.34393207 -330.0783 0 1278600 -330.0783 -330.0783 0.42048859 0.37991148 0.61066812 0.27088618 -330.0783 0 1278700 -330.0783 -330.0783 0.521845 0.27521705 0.78487961 0.50543833 -330.0783 0 1278800 -330.0783 -330.0783 -0.041527428 0.073651989 0.13029406 -0.32852833 -330.0783 0 1278861 -330.0783 -330.0783 0.007464917 -0.0029525747 0.0037062062 0.02164112 -330.0783 0 Loop time of 0.440153 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 = -330.073953407 -330.078299054 -330.078299054 Force two-norm initial, final = 1.00881 2.78518e-05 Force max component initial, final = 0.966105 2.68457e-05 Final line search alpha, max atom move = 1 2.68457e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34987 | 0.34987 | 0.34987 | 0.0 | 79.49 Neigh | 0.033982 | 0.033982 | 0.033982 | 0.0 | 7.72 Comm | 0.014687 | 0.014687 | 0.014687 | 0.0 | 3.34 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.10 Other | | 0.04108 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1278861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278861 -330.13686 -330.13686 -288.44011 72.253638 -96.276249 -841.29773 -330.13686 0 1278900 -330.14193 -330.14193 53.161588 54.916128 50.953131 53.615504 -330.14193 0 1279000 -330.1421 -330.1421 -4.4290394 -13.201405 7.0722048 -7.1579179 -330.1421 0 1279100 -330.14211 -330.14211 -0.25096004 0.28122749 0.12528499 -1.1593926 -330.14211 0 1279200 -330.14211 -330.14211 -0.075412022 -0.16638151 -0.081676188 0.021821632 -330.14211 0 1279300 -330.14211 -330.14211 -0.0032010212 -0.0022075064 -0.0027809347 -0.0046146226 -330.14211 0 1279400 -330.14211 -330.14211 -9.9665318e-05 0.0006093484 0.0002518567 -0.001160201 -330.14211 0 1279500 -330.14211 -330.14211 1.7087886e-06 1.0518278e-05 -1.3853897e-05 8.4619851e-06 -330.14211 0 1279600 -330.14211 -330.14211 -3.307297e-07 -3.9985682e-07 -2.7091107e-07 -3.214212e-07 -330.14211 0 1279612 -330.14211 -330.14211 -7.4000892e-07 -7.2317472e-07 -7.8477703e-07 -7.1207502e-07 -330.14211 0 Loop time of 0.655699 on 1 procs for 751 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 = -330.136863568 -330.142107109 -330.142107109 Force two-norm initial, final = 1.09051 1.61806e-09 Force max component initial, final = 1.04323 9.7293e-10 Final line search alpha, max atom move = 1 9.7293e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53115 | 0.53115 | 0.53115 | 0.0 | 81.01 Neigh | 0.042013 | 0.042013 | 0.042013 | 0.0 | 6.41 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 3.18 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.12 Other | | 0.06077 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1279612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279612 -330.2017 -330.2017 -286.97204 82.956211 -93.4795 -850.39284 -330.2017 0 1279700 -330.20729 -330.20729 -0.2527599 -5.3318659 -10.49543 15.069016 -330.20729 0 1279800 -330.20735 -330.20735 2.1717577 2.4753507 5.0638694 -1.0239469 -330.20735 0 1279900 -330.20735 -330.20735 0.39720227 0.39933868 0.74639523 0.045872914 -330.20735 0 1280000 -330.20735 -330.20735 -0.21087059 -0.15877858 -0.18869207 -0.28514112 -330.20735 0 1280100 -330.20736 -330.20736 -0.018582941 -0.025126603 -0.013082011 -0.017540211 -330.20736 0 1280163 -330.20736 -330.20736 0.0012323739 0.0019895328 0.0038916648 -0.0021840758 -330.20736 0 Loop time of 0.609185 on 1 procs for 551 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 = -330.20170026 -330.207355017 -330.207355017 Force two-norm initial, final = 1.10407 6.19765e-06 Force max component initial, final = 1.05425 4.8236e-06 Final line search alpha, max atom move = 1 4.8236e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50752 | 0.50752 | 0.50752 | 0.0 | 83.31 Neigh | 0.043733 | 0.043733 | 0.043733 | 0.0 | 7.18 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 2.43 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.0425 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 1280163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280163 -330.26276 -330.26276 -268.18958 79.129225 -86.202648 -797.49533 -330.26276 0 1280200 -330.26788 -330.26788 6.7924053 -19.653772 22.888459 17.142528 -330.26788 0 1280300 -330.2681 -330.2681 0.019962582 0.083411428 -1.0059108 0.98238707 -330.2681 0 1280400 -330.26811 -330.26811 -0.54916642 -0.41898309 -0.33543942 -0.89307676 -330.26811 0 1280500 -330.26811 -330.26811 0.48064269 0.66069442 0.73116963 0.050064023 -330.26811 0 1280600 -330.26811 -330.26811 0.063970721 0.4113134 -0.10219021 -0.11721102 -330.26811 0 1280700 -330.26811 -330.26811 0.0033817542 0.020301903 -0.024445717 0.014289076 -330.26811 0 1280727 -330.26811 -330.26811 -0.0011863791 -0.0086625652 -0.0039769696 0.0090803975 -330.26811 0 Loop time of 0.483887 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262756086 -330.268109742 -330.268109742 Force two-norm initial, final = 1.03698 1.65269e-05 Force max component initial, final = 0.988429 1.1257e-05 Final line search alpha, max atom move = 1 1.1257e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39585 | 0.39585 | 0.39585 | 0.0 | 81.81 Neigh | 0.024675 | 0.024675 | 0.024675 | 0.0 | 5.10 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 3.18 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.12 Other | | 0.04731 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1280727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280727 -330.31293 -330.31293 -226.60516 62.962329 -72.754813 -670.023 -330.31293 0 1280800 -330.31703 -330.31703 -24.848255 -31.454555 0.12752242 -43.217733 -330.31703 0 1280900 -330.31709 -330.31709 -4.9940942 -1.6768245 -2.2071872 -11.098271 -330.31709 0 1281000 -330.31709 -330.31709 -1.5837743 0.039558955 -3.7715364 -1.0193453 -330.31709 0 1281100 -330.31709 -330.31709 0.031649908 -0.34400249 0.095070586 0.34388163 -330.31709 0 1281200 -330.31709 -330.31709 -0.051697103 -0.089683301 -0.094176514 0.028768506 -330.31709 0 1281300 -330.31709 -330.31709 -0.0087975928 -0.0075608653 -0.025633894 0.0068019811 -330.31709 0 1281400 -330.31709 -330.31709 -0.00014956918 0.00062218152 -0.00061278473 -0.00045810435 -330.31709 0 1281500 -330.31709 -330.31709 -1.2275866e-05 -1.3614515e-05 -1.0825042e-05 -1.2388041e-05 -330.31709 0 1281600 -330.31709 -330.31709 -5.7782017e-08 -9.6104962e-08 -3.1663383e-08 -4.5577706e-08 -330.31709 0 1281616 -330.31709 -330.31709 -1.2117085e-09 3.2282872e-09 7.1111305e-09 -1.3974543e-08 -330.31709 0 Loop time of 0.679753 on 1 procs for 889 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.312926059 -330.317092324 -330.317092324 Force two-norm initial, final = 0.87235 2.06801e-11 Force max component initial, final = 0.830252 1.73201e-11 Final line search alpha, max atom move = 1 1.73201e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55735 | 0.55735 | 0.55735 | 0.0 | 81.99 Neigh | 0.037878 | 0.037878 | 0.037878 | 0.0 | 5.57 Comm | 0.021331 | 0.021331 | 0.021331 | 0.0 | 3.14 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.11 Other | | 0.06232 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 98 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 : 1281616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281616 -330.34454 -330.34454 -149.8915 42.460702 -51.39279 -440.74241 -330.34454 0 1281700 -330.34661 -330.34661 -23.059393 -12.973179 -14.514095 -41.690904 -330.34661 0 1281800 -330.34665 -330.34665 -2.040852 0.2750179 -2.9233037 -3.4742703 -330.34665 0 1281900 -330.34665 -330.34665 -1.1618946 -1.994011 -0.14593777 -1.345735 -330.34665 0 1282000 -330.34665 -330.34665 -0.12216509 0.33482434 -0.10331779 -0.59800181 -330.34665 0 1282100 -330.34665 -330.34665 -0.079786768 0.20861521 0.010923649 -0.45889917 -330.34665 0 1282200 -330.34665 -330.34665 -0.013119462 -0.044256387 0.044069468 -0.039171468 -330.34665 0 1282300 -330.34665 -330.34665 -0.0078778019 -0.0075493276 -0.011484496 -0.0045995823 -330.34665 0 1282400 -330.34665 -330.34665 -5.5449187e-07 -7.2372246e-05 5.7722892e-05 1.2985878e-05 -330.34665 0 1282500 -330.34665 -330.34665 -3.68025e-07 -4.5592996e-08 -5.1048773e-06 4.0463953e-06 -330.34665 0 1282600 -330.34665 -330.34665 1.6193778e-08 3.1359574e-08 2.6048937e-08 -8.8271783e-09 -330.34665 0 1282610 -330.34665 -330.34665 3.53139e-08 3.9503749e-08 4.0421101e-08 2.6016848e-08 -330.34665 0 Loop time of 0.815986 on 1 procs for 994 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 = -330.344536562 -330.346651729 -330.346651729 Force two-norm initial, final = 0.576025 9.07233e-11 Force max component initial, final = 0.546035 5.00724e-11 Final line search alpha, max atom move = 1 5.00724e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64656 | 0.64656 | 0.64656 | 0.0 | 79.24 Neigh | 0.063584 | 0.063584 | 0.063584 | 0.0 | 7.79 Comm | 0.029426 | 0.029426 | 0.029426 | 0.0 | 3.61 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.11 Other | | 0.07532 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 141 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 : 1282610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282610 -330.35131 -330.35131 -14.575396 39.295867 -18.834783 -64.187272 -330.35131 0 1282700 -330.35158 -330.35158 -0.091171711 -0.84229092 0.93714623 -0.36837044 -330.35158 0 1282800 -330.35159 -330.35159 0.63399566 1.7398115 0.43138261 -0.26920711 -330.35159 0 1282900 -330.35159 -330.35159 0.16495313 0.14013639 0.078999039 0.27572396 -330.35159 0 1283000 -330.35159 -330.35159 -0.50723843 -0.15335152 -0.72209386 -0.64626991 -330.35159 0 1283100 -330.35159 -330.35159 0.0091879361 0.025547794 0.042423964 -0.04040795 -330.35159 0 1283200 -330.35159 -330.35159 0.044043858 0.021111589 0.03769537 0.073324617 -330.35159 0 1283300 -330.35159 -330.35159 0.010304669 -0.0040677342 -0.0071281682 0.042109908 -330.35159 0 1283400 -330.35159 -330.35159 -0.0019866265 -0.0059373412 -0.0052411693 0.005218631 -330.35159 0 1283500 -330.35159 -330.35159 -0.00063892747 -0.00062854744 -0.00064029989 -0.00064793509 -330.35159 0 1283600 -330.35159 -330.35159 -2.8532118e-05 -9.7427612e-05 4.4539786e-05 -3.2708528e-05 -330.35159 0 1283700 -330.35159 -330.35159 3.5085758e-07 3.0843987e-07 3.9407838e-07 3.500545e-07 -330.35159 0 1283741 -330.35159 -330.35159 -4.3402383e-08 -3.650144e-08 -7.865117e-08 -1.5054539e-08 -330.35159 0 Loop time of 0.870438 on 1 procs for 1131 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 = -330.35131373 -330.351586827 -330.351586827 Force two-norm initial, final = 0.111986 1.0996e-10 Force max component initial, final = 0.07951 9.7428e-11 Final line search alpha, max atom move = 1 9.7428e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7402 | 0.7402 | 0.7402 | 0.0 | 85.04 Neigh | 0.015936 | 0.015936 | 0.015936 | 0.0 | 1.83 Comm | 0.026731 | 0.026731 | 0.026731 | 0.0 | 3.07 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.12 Other | | 0.08627 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1283741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283741 -330.32929 -330.32929 186.15907 62.584258 24.33746 471.55548 -330.32929 0 1283800 -330.33109 -330.33109 6.8950484 31.232465 -20.754252 10.206932 -330.33109 0 1283900 -330.33114 -330.33114 -0.57405173 -0.36644769 0.1700337 -1.5257412 -330.33114 0 1284000 -330.33114 -330.33114 -0.16700788 -0.17912652 -0.111813 -0.21008412 -330.33114 0 1284100 -330.33114 -330.33114 0.00041223496 0.001441118 -0.0017997721 0.001595359 -330.33114 0 1284200 -330.33114 -330.33114 2.4966247e-05 -0.00020714644 -0.00023083825 0.00051288344 -330.33114 0 1284300 -330.33114 -330.33114 1.0365207e-07 -9.2222624e-07 8.3126367e-07 4.0191876e-07 -330.33114 0 1284400 -330.33114 -330.33114 8.6490651e-09 3.0816819e-09 9.887022e-09 1.2978492e-08 -330.33114 0 1284474 -330.33114 -330.33114 -5.6543942e-09 -1.1883803e-08 -1.9267471e-09 -3.152632e-09 -330.33114 0 Loop time of 0.638342 on 1 procs for 733 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 = -330.329288011 -330.331143061 -330.331143061 Force two-norm initial, final = 0.614467 1.66998e-11 Force max component initial, final = 0.584114 1.47238e-11 Final line search alpha, max atom move = 1 1.47238e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53207 | 0.53207 | 0.53207 | 0.0 | 83.35 Neigh | 0.028381 | 0.028381 | 0.028381 | 0.0 | 4.45 Comm | 0.019048 | 0.019048 | 0.019048 | 0.0 | 2.98 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.11 Other | | 0.05804 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284474 -330.2837 -330.2837 292.99653 26.109547 50.089134 802.79092 -330.2837 0 1284500 -330.28815 -330.28815 -1.0963378 5.9331029 19.993297 -29.215413 -330.28815 0 1284600 -330.28841 -330.28841 1.626302 0.57531157 1.5573156 2.7462789 -330.28841 0 1284700 -330.28841 -330.28841 -1.8309865 -2.4371825 -3.035133 -0.020644005 -330.28841 0 1284800 -330.28841 -330.28841 -0.10503833 -0.045105217 -0.3173026 0.047292811 -330.28841 0 1284900 -330.28841 -330.28841 -0.028396664 -0.025744756 -0.025858353 -0.033586884 -330.28841 0 1285000 -330.28841 -330.28841 -9.8049393e-05 -0.00027169904 -0.00066582139 0.00064337225 -330.28841 0 1285100 -330.28841 -330.28841 -7.6874278e-07 -4.3651194e-07 -8.2682634e-07 -1.0428901e-06 -330.28841 0 1285169 -330.28841 -330.28841 7.0883219e-08 7.9380455e-08 6.546913e-08 6.7800072e-08 -330.28841 0 Loop time of 0.850559 on 1 procs for 695 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 = -330.283696218 -330.288413235 -330.288413235 Force two-norm initial, final = 1.03719 1.67754e-10 Force max component initial, final = 0.994558 9.8382e-11 Final line search alpha, max atom move = 1 9.8382e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7114 | 0.7114 | 0.7114 | 0.0 | 83.64 Neigh | 0.035519 | 0.035519 | 0.035519 | 0.0 | 4.18 Comm | 0.021 | 0.021 | 0.021 | 0.0 | 2.47 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.09 Other | | 0.08177 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1285169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285169 -330.22354 -330.22354 332.32061 -28.953935 64.287558 961.62821 -330.22354 0 1285200 -330.22969 -330.22969 65.393015 94.354125 30.223272 71.601648 -330.22969 0 1285300 -330.22997 -330.22997 1.0395174 3.6296147 -0.91014168 0.39907913 -330.22997 0 1285400 -330.22998 -330.22998 -0.29505229 -0.32346812 -0.25284257 -0.30884618 -330.22998 0 1285500 -330.22998 -330.22998 -0.53986157 -0.025495983 -0.6847944 -0.90929434 -330.22998 0 1285600 -330.22998 -330.22998 -0.0096436978 -0.0092661054 -0.0082475986 -0.011417389 -330.22998 0 1285610 -330.22998 -330.22998 -0.010185298 -0.012220143 -0.023649224 0.0053134734 -330.22998 0 Loop time of 0.553267 on 1 procs for 441 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 = -330.223541345 -330.229977946 -330.229977946 Force two-norm initial, final = 1.24267 3.59792e-05 Force max component initial, final = 1.19159 2.93106e-05 Final line search alpha, max atom move = 1 2.93106e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43923 | 0.43923 | 0.43923 | 0.0 | 79.39 Neigh | 0.027635 | 0.027635 | 0.027635 | 0.0 | 4.99 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 4.32 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.09 Other | | 0.06185 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1285610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285610 -330.15596 -330.15596 341.9361 -69.93506 73.636075 1022.1073 -330.15596 0 1285700 -330.16294 -330.16294 13.789594 5.0222678 10.714912 25.631601 -330.16294 0 1285800 -330.16296 -330.16296 2.42342 2.3928851 2.6733657 2.2040093 -330.16296 0 1285900 -330.16296 -330.16296 0.010041864 0.021362885 -0.17258965 0.18135236 -330.16296 0 1286000 -330.16296 -330.16296 0.87085471 0.72995757 1.107339 0.77526751 -330.16296 0 1286079 -330.16296 -330.16296 -0.0018560417 -0.0018099619 0.00073849836 -0.0044966615 -330.16296 0 Loop time of 0.600344 on 1 procs for 469 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 = -330.155956305 -330.162964964 -330.162964964 Force two-norm initial, final = 1.3231 1.23643e-05 Force max component initial, final = 1.26682 5.57196e-06 Final line search alpha, max atom move = 1 5.57196e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46231 | 0.46231 | 0.46231 | 0.0 | 77.01 Neigh | 0.040124 | 0.040124 | 0.040124 | 0.0 | 6.68 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 2.44 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.08255 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 1286079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286079 -330.08687 -330.08687 337.06494 -87.341914 80.29729 1018.2395 -330.08687 0 1286100 -330.09309 -330.09309 -81.477391 -160.1488 -29.956386 -54.326984 -330.09309 0 1286200 -330.09359 -330.09359 -3.4580188 -1.0826569 -5.467864 -3.8235353 -330.09359 0 1286300 -330.0936 -330.0936 6.253117 7.0216615 8.2305653 3.5071241 -330.0936 0 1286400 -330.0936 -330.0936 -0.0074462099 -0.0023851292 -0.014446145 -0.0055073558 -330.0936 0 1286500 -330.0936 -330.0936 -0.0016027525 -0.001527211 -0.0015901437 -0.0016909028 -330.0936 0 1286600 -330.0936 -330.0936 -7.8368249e-07 -1.9233704e-05 3.0674822e-05 -1.3792165e-05 -330.0936 0 1286700 -330.0936 -330.0936 -6.3421509e-07 -6.3716561e-07 -4.2525321e-07 -8.4022645e-07 -330.0936 0 1286785 -330.0936 -330.0936 3.7667082e-08 3.3755776e-08 3.9824282e-08 3.9421187e-08 -330.0936 0 Loop time of 0.849428 on 1 procs for 706 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 = -330.086868224 -330.093601206 -330.093601206 Force two-norm initial, final = 1.31942 1.06717e-10 Force max component initial, final = 1.26232 4.93808e-11 Final line search alpha, max atom move = 1 4.93808e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68421 | 0.68421 | 0.68421 | 0.0 | 80.55 Neigh | 0.041852 | 0.041852 | 0.041852 | 0.0 | 4.93 Comm | 0.040134 | 0.040134 | 0.040134 | 0.0 | 4.72 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.09 Other | | 0.0823 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286785 -330.13438 -330.13438 -187.39988 -47.452941 3.5690114 -518.3157 -330.13438 0 1286800 -330.13617 -330.13617 -1.9732145 -6.8136541 23.579161 -22.685151 -330.13617 0 1286900 -330.13636 -330.13636 0.31784346 -0.093604764 1.1975212 -0.15038611 -330.13636 0 1287000 -330.13636 -330.13636 -0.0072108662 -0.057490094 0.29560236 -0.25974487 -330.13636 0 1287100 -330.13636 -330.13636 -0.61711008 -0.63381521 -0.17586543 -1.0416496 -330.13636 0 1287200 -330.13636 -330.13636 0.0096241207 0.018022739 0.0091461382 0.0017034847 -330.13636 0 1287231 -330.13636 -330.13636 -0.035145143 -0.039532394 -0.047830898 -0.018072138 -330.13636 0 Loop time of 0.508702 on 1 procs for 446 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 = -330.134380651 -330.136360317 -330.136360317 Force two-norm initial, final = 0.67002 8.09987e-05 Force max component initial, final = 0.642719 5.92979e-05 Final line search alpha, max atom move = 1 5.92979e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40426 | 0.40426 | 0.40426 | 0.0 | 79.47 Neigh | 0.046586 | 0.046586 | 0.046586 | 0.0 | 9.16 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 2.80 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.11 Other | | 0.04295 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 1287231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287231 -330.06604 -330.06604 311.80655 -92.443591 99.807823 928.05543 -330.06604 0 1287300 -330.07152 -330.07152 -7.7873077 -21.317321 -16.635315 14.590713 -330.07152 0 1287400 -330.0716 -330.0716 1.9611251 -0.99355486 4.7315966 2.1453336 -330.0716 0 1287500 -330.0716 -330.0716 -0.31253027 0.26627911 -0.84585639 -0.35801354 -330.0716 0 1287600 -330.0716 -330.0716 0.0061768691 0.041440887 -0.045740301 0.022830021 -330.0716 0 1287700 -330.0716 -330.0716 -0.015644605 -0.021803917 -0.0094044185 -0.015725479 -330.0716 0 1287800 -330.0716 -330.0716 -6.0502502e-07 4.1336467e-07 1.9396592e-06 -4.1680989e-06 -330.0716 0 1287900 -330.0716 -330.0716 5.3640894e-07 5.6385163e-07 5.4977023e-07 4.9560496e-07 -330.0716 0 1288000 -330.0716 -330.0716 -4.9986986e-09 -3.345033e-10 -5.5181238e-09 -9.1434688e-09 -330.0716 0 1288010 -330.0716 -330.0716 4.7777984e-09 7.3151208e-09 5.4840927e-09 1.5341818e-09 -330.0716 0 Loop time of 0.722145 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.066039478 -330.071598888 -330.071598888 Force two-norm initial, final = 1.20666 1.3816e-11 Force max component initial, final = 1.15063 9.07352e-12 Final line search alpha, max atom move = 1 9.07352e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58781 | 0.58781 | 0.58781 | 0.0 | 81.40 Neigh | 0.03747 | 0.03747 | 0.03747 | 0.0 | 5.19 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 3.23 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.13 Other | | 0.07249 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1288010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288010 -330.00737 -330.00737 291.36057 -73.197844 97.813915 849.46564 -330.00737 0 1288100 -330.0119 -330.0119 -0.44441843 3.5697329 3.3089224 -8.2119106 -330.0119 0 1288200 -330.01193 -330.01193 3.0887498 5.3993232 2.7057634 1.1611626 -330.01193 0 1288300 -330.01193 -330.01193 0.043887263 0.0044549329 -0.11521093 0.24241779 -330.01193 0 1288362 -330.01193 -330.01193 0.012524089 0.013179744 0.021396481 0.002996043 -330.01193 0 Loop time of 0.363718 on 1 procs for 352 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 = -330.00737356 -330.011926939 -330.011926939 Force two-norm initial, final = 1.10318 4.90815e-05 Force max component initial, final = 1.05343 2.65391e-05 Final line search alpha, max atom move = 1 2.65391e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27523 | 0.27523 | 0.27523 | 0.0 | 75.67 Neigh | 0.041598 | 0.041598 | 0.041598 | 0.0 | 11.44 Comm | 0.012461 | 0.012461 | 0.012461 | 0.0 | 3.43 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03394 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288362 -329.95681 -329.95681 257.39459 -54.627482 88.964546 737.84671 -329.95681 0 1288400 -329.96008 -329.96008 -4.0094494 5.8351251 -10.180399 -7.6830744 -329.96008 0 1288500 -329.96018 -329.96018 0.74192461 -2.6356362 -9.5313314 14.392741 -329.96018 0 1288600 -329.96019 -329.96019 0.70249239 0.12683976 1.0053659 0.97527147 -329.96019 0 1288700 -329.96019 -329.96019 0.15347775 0.28587192 0.057106925 0.11745442 -329.96019 0 1288800 -329.96019 -329.96019 0.055355077 0.12841108 -0.12649985 0.164154 -329.96019 0 1288900 -329.96019 -329.96019 0.21410022 0.1696186 0.25320892 0.21947314 -329.96019 0 1289000 -329.96019 -329.96019 0.038106918 0.056180681 0.072209231 -0.014069158 -329.96019 0 1289100 -329.96019 -329.96019 -0.076043343 -0.16819776 0.11114331 -0.17107557 -329.96019 0 1289200 -329.96019 -329.96019 -0.017089248 -0.041584612 -0.0113316 0.0016484677 -329.96019 0 1289300 -329.96019 -329.96019 -0.0016994084 -0.0011282755 -0.0022471422 -0.0017228073 -329.96019 0 1289306 -329.96019 -329.96019 -0.0001414503 -0.00089270287 0.00040588808 6.2463894e-05 -329.96019 0 Loop time of 0.863913 on 1 procs for 944 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.956810619 -329.960186674 -329.960186674 Force two-norm initial, final = 0.95716 1.31233e-06 Force max component initial, final = 0.915218 1.10766e-06 Final line search alpha, max atom move = 1 1.10766e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70462 | 0.70462 | 0.70462 | 0.0 | 81.56 Neigh | 0.044691 | 0.044691 | 0.044691 | 0.0 | 5.17 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 3.21 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.12 Other | | 0.08568 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289306 -329.91563 -329.91563 210.37449 -43.613146 72.774226 601.9624 -329.91563 0 1289400 -329.91784 -329.91784 -4.6396468 -4.4422882 -2.9713271 -6.5053251 -329.91784 0 1289500 -329.91784 -329.91784 0.24051964 0.30510237 0.26670979 0.14974677 -329.91784 0 1289600 -329.91784 -329.91784 0.20386897 0.34738405 0.048389607 0.21583326 -329.91784 0 1289700 -329.91784 -329.91784 -0.40142107 -0.7157623 -0.42629393 -0.062207002 -329.91784 0 1289800 -329.91784 -329.91784 0.0018787276 0.0031003871 0.0034137172 -0.0008779215 -329.91784 0 1289868 -329.91784 -329.91784 2.3851098e-05 3.6672388e-05 7.868743e-06 2.7012163e-05 -329.91784 0 Loop time of 0.515617 on 1 procs for 562 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 = -329.91562599 -329.91784324 -329.91784324 Force two-norm initial, final = 0.780177 1.34073e-07 Force max component initial, final = 0.746823 4.55095e-08 Final line search alpha, max atom move = 1 4.55095e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42147 | 0.42147 | 0.42147 | 0.0 | 81.74 Neigh | 0.025638 | 0.025638 | 0.025638 | 0.0 | 4.97 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 3.18 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.12 Other | | 0.05141 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1289868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289868 -329.88436 -329.88436 160.58577 -26.082334 53.470368 454.36926 -329.88436 0 1289900 -329.88555 -329.88555 -1.5739162 -2.2001148 24.473344 -26.994978 -329.88555 0 1290000 -329.8856 -329.8856 7.5898861 3.9054116 5.530402 13.333845 -329.8856 0 1290100 -329.88561 -329.88561 0.21846281 0.16520522 -0.053801885 0.54398509 -329.88561 0 1290200 -329.88561 -329.88561 0.25495511 0.31121584 0.40119169 0.052457785 -329.88561 0 1290300 -329.88561 -329.88561 0.020217801 0.019194148 -0.19842474 0.23988399 -329.88561 0 1290400 -329.88561 -329.88561 0.029281664 0.07105124 -0.048906277 0.065700029 -329.88561 0 1290500 -329.88561 -329.88561 0.010838493 -0.0025575661 0.023166814 0.011906231 -329.88561 0 1290600 -329.88561 -329.88561 0.0013223835 0.0066923559 -0.004875079 0.0021498736 -329.88561 0 1290700 -329.88561 -329.88561 1.0763564e-06 2.480953e-05 2.8865537e-05 -5.0445999e-05 -329.88561 0 1290742 -329.88561 -329.88561 -3.2556974e-09 4.4751275e-08 -4.1527578e-08 -1.2990789e-08 -329.88561 0 Loop time of 1.04991 on 1 procs for 874 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 = -329.884356091 -329.885605972 -329.885605972 Force two-norm initial, final = 0.587619 1.27316e-10 Force max component initial, final = 0.56381 5.55409e-11 Final line search alpha, max atom move = 1 5.55409e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90154 | 0.90154 | 0.90154 | 0.0 | 85.87 Neigh | 0.031646 | 0.031646 | 0.031646 | 0.0 | 3.01 Comm | 0.025359 | 0.025359 | 0.025359 | 0.0 | 2.42 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.09 Other | | 0.09021 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1290742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290742 -329.86366 -329.86366 111.64478 -0.60882626 34.475891 301.06728 -329.86366 0 1290800 -329.8642 -329.8642 0.94557103 7.3304275 -2.8199673 -1.6737471 -329.8642 0 1290900 -329.86421 -329.86421 -0.58198744 -1.774078 -0.8375517 0.86566738 -329.86421 0 1291000 -329.86421 -329.86421 -0.054073475 -0.41912924 0.5737517 -0.31684288 -329.86421 0 1291100 -329.86421 -329.86421 0.0069293505 0.036632627 -0.026120725 0.01027615 -329.86421 0 1291200 -329.86421 -329.86421 -0.0043627155 -0.010796693 0.010213776 -0.01250523 -329.86421 0 1291300 -329.86421 -329.86421 -0.0025077718 -0.00221841 -0.0029334523 -0.002371453 -329.86421 0 1291400 -329.86421 -329.86421 -0.00042479939 -0.00071924503 -0.00040858041 -0.00014657272 -329.86421 0 1291500 -329.86421 -329.86421 -1.5422447e-07 7.0172819e-07 -9.8599618e-07 -1.7840544e-07 -329.86421 0 1291600 -329.86421 -329.86421 4.1232889e-10 2.2726812e-09 1.7564999e-09 -2.7921944e-09 -329.86421 0 1291629 -329.86421 -329.86421 1.3146365e-09 1.3662598e-09 1.1732754e-09 1.4043742e-09 -329.86421 0 Loop time of 0.972061 on 1 procs for 887 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 = -329.86366391 -329.864208549 -329.864208549 Force two-norm initial, final = 0.388238 3.47149e-12 Force max component initial, final = 0.373635 1.74283e-12 Final line search alpha, max atom move = 1 1.74283e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84432 | 0.84432 | 0.84432 | 0.0 | 86.86 Neigh | 0.018801 | 0.018801 | 0.018801 | 0.0 | 1.93 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 2.58 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.10 Other | | 0.08275 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291629 -329.85431 -329.85431 55.039256 9.4702876 16.095778 139.5517 -329.85431 0 1291700 -329.85443 -329.85443 0.49803161 0.53847361 0.78346358 0.17215765 -329.85443 0 1291800 -329.85443 -329.85443 0.17843985 0.12775794 0.26384899 0.14371263 -329.85443 0 1291900 -329.85443 -329.85443 0.12078156 0.30140646 0.25186159 -0.19092338 -329.85443 0 1292000 -329.85443 -329.85443 0.00074850296 0.0028316909 0.009156035 -0.009742217 -329.85443 0 1292100 -329.85443 -329.85443 0.00079581307 0.0005920753 0.00086089524 0.00093446869 -329.85443 0 1292200 -329.85443 -329.85443 4.7279222e-05 4.3103295e-05 5.2947019e-05 4.5787351e-05 -329.85443 0 1292300 -329.85443 -329.85443 8.6643385e-07 1.4133492e-06 4.8825019e-07 6.9770212e-07 -329.85443 0 1292377 -329.85443 -329.85443 8.674824e-08 2.8983472e-08 1.2376635e-07 1.0749489e-07 -329.85443 0 Loop time of 0.589479 on 1 procs for 748 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 = -329.854309778 -329.854430215 -329.854430215 Force two-norm initial, final = 0.180237 2.19333e-10 Force max component initial, final = 0.173205 1.53622e-10 Final line search alpha, max atom move = 1 1.53622e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49715 | 0.49715 | 0.49715 | 0.0 | 84.34 Neigh | 0.017165 | 0.017165 | 0.017165 | 0.0 | 2.91 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 3.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.12 Other | | 0.05637 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1292377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292377 -329.85662 -329.85662 -10.815192 -2.4630124 -2.258369 -27.724196 -329.85662 0 1292400 -329.85664 -329.85664 3.4817522 1.1027977 6.3491233 2.9933356 -329.85664 0 1292500 -329.85664 -329.85664 1.2295452 -0.077545205 1.9000915 1.8660893 -329.85664 0 1292600 -329.85664 -329.85664 0.20596148 0.11088846 0.26822862 0.23876736 -329.85664 0 1292700 -329.85664 -329.85664 0.25456672 0.48939405 0.15128614 0.12301999 -329.85664 0 1292800 -329.85664 -329.85664 0.25750694 0.19422292 0.55761056 0.020687338 -329.85664 0 1292900 -329.85664 -329.85664 0.17574101 0.27778929 0.12089821 0.12853554 -329.85664 0 1293000 -329.85664 -329.85664 0.043265198 0.01513856 0.043589306 0.071067728 -329.85664 0 1293089 -329.85664 -329.85664 -0.032816928 -0.054600908 -0.068113733 0.024263858 -329.85664 0 Loop time of 0.532753 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856616271 -329.856639557 -329.856639557 Force two-norm initial, final = 0.0404282 0.000118126 Force max component initial, final = 0.0344117 8.4543e-05 Final line search alpha, max atom move = 1 8.4543e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46089 | 0.46089 | 0.46089 | 0.0 | 86.51 Neigh | 0.0038939 | 0.0038939 | 0.0038939 | 0.0 | 0.73 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.94 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.12 Other | | 0.05158 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1293089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293089 -329.87032 -329.87032 -71.838856 -6.1964632 -20.520048 -188.80006 -329.87032 0 1293100 -329.87056 -329.87056 19.634729 -30.500022 64.474696 24.929512 -329.87056 0 1293200 -329.87059 -329.87059 0.090570002 -1.7607967 -0.76161232 2.794119 -329.87059 0 1293300 -329.87059 -329.87059 0.33539874 0.33074769 0.99314935 -0.31770082 -329.87059 0 1293400 -329.87059 -329.87059 0.64806545 -0.29098632 1.2734173 0.96176534 -329.87059 0 1293500 -329.87059 -329.87059 0.011717312 0.021651644 0.0069444659 0.0065558266 -329.87059 0 1293600 -329.87059 -329.87059 1.4078464e-05 0.00015079299 -0.00022591802 0.00011736042 -329.87059 0 1293700 -329.87059 -329.87059 9.0645197e-06 3.1884193e-06 1.2299005e-05 1.1706135e-05 -329.87059 0 1293800 -329.87059 -329.87059 1.5702891e-09 -1.0457751e-08 2.77837e-09 1.2390248e-08 -329.87059 0 1293900 -329.87059 -329.87059 -7.2718861e-08 -9.3481749e-08 -1.3331892e-07 8.6440834e-09 -329.87059 0 1293918 -329.87059 -329.87059 -1.8739335e-08 -4.3290942e-08 -3.642281e-08 2.3495747e-08 -329.87059 0 Loop time of 0.772017 on 1 procs for 829 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 = -329.870321137 -329.870587346 -329.870587346 Force two-norm initial, final = 0.245522 7.64084e-11 Force max component initial, final = 0.23434 5.37294e-11 Final line search alpha, max atom move = 1 5.37294e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65873 | 0.65873 | 0.65873 | 0.0 | 85.33 Neigh | 0.02106 | 0.02106 | 0.02106 | 0.0 | 2.73 Comm | 0.019965 | 0.019965 | 0.019965 | 0.0 | 2.59 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.10 Other | | 0.07128 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1293918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293918 -329.89474 -329.89474 -121.86851 11.515016 -38.749322 -338.37122 -329.89474 0 1294000 -329.89552 -329.89552 5.4802635 6.1404162 4.2118078 6.0885665 -329.89552 0 1294100 -329.89554 -329.89554 0.58602411 5.1060772 -0.26289123 -3.0851137 -329.89554 0 1294200 -329.89554 -329.89554 -0.042318184 0.083495645 -0.099170871 -0.11127933 -329.89554 0 1294300 -329.89554 -329.89554 0.01606394 -0.157388 -0.06152071 0.26710052 -329.89554 0 1294400 -329.89554 -329.89554 3.9621275e-05 0.00061977727 -0.0015191615 0.0010182481 -329.89554 0 1294482 -329.89554 -329.89554 9.4023691e-05 0.00021807703 6.6583135e-06 5.7335728e-05 -329.89554 0 Loop time of 0.451461 on 1 procs for 564 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 = -329.89473972 -329.895539228 -329.895539228 Force two-norm initial, final = 0.438604 2.87475e-07 Force max component initial, final = 0.419961 2.70623e-07 Final line search alpha, max atom move = 1 2.70623e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3732 | 0.3732 | 0.3732 | 0.0 | 82.67 Neigh | 0.027339 | 0.027339 | 0.027339 | 0.0 | 6.06 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 2.98 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.10 Other | | 0.03694 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294482 -329.92915 -329.92915 -170.11077 28.731555 -57.52962 -481.53425 -329.92915 0 1294500 -329.93065 -329.93065 -23.10368 -34.745017 -19.452556 -15.113466 -329.93065 0 1294600 -329.93075 -329.93075 1.0766077 2.658399 -3.6034319 4.1748562 -329.93075 0 1294700 -329.93075 -329.93075 0.18790837 0.14395642 0.44044243 -0.020673737 -329.93075 0 1294800 -329.93075 -329.93075 0.5156953 0.83717107 0.26452171 0.44539313 -329.93075 0 1294900 -329.93075 -329.93075 -0.17052185 0.16286571 -0.21335592 -0.46107535 -329.93075 0 1295000 -329.93075 -329.93075 -0.050070929 -0.05457037 -0.047503197 -0.048139219 -329.93075 0 1295100 -329.93075 -329.93075 -0.0014809703 0.0066188132 -0.032947234 0.021885509 -329.93075 0 1295176 -329.93075 -329.93075 -0.026645003 -0.018315213 -0.023727257 -0.03789254 -329.93075 0 Loop time of 0.525891 on 1 procs for 694 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 = -329.929151702 -329.930754007 -329.930754007 Force two-norm initial, final = 0.624236 6.12221e-05 Force max component initial, final = 0.597579 4.70269e-05 Final line search alpha, max atom move = 1 4.70269e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43993 | 0.43993 | 0.43993 | 0.0 | 83.65 Neigh | 0.020319 | 0.020319 | 0.020319 | 0.0 | 3.86 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 3.13 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.04848 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1295176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295176 -329.97319 -329.97319 -220.39707 33.255032 -74.970804 -619.47545 -329.97319 0 1295200 -329.97568 -329.97568 29.450525 24.070757 29.847206 34.433612 -329.97568 0 1295300 -329.97585 -329.97585 3.4003343 4.8280775 4.8750185 0.49790689 -329.97585 0 1295400 -329.97585 -329.97585 -0.79331568 -0.046626201 -0.78061398 -1.5527069 -329.97585 0 1295500 -329.97585 -329.97585 -0.62305267 -0.25681771 -0.4556058 -1.1567345 -329.97585 0 1295600 -329.97585 -329.97585 -0.14151836 -0.065320166 -0.13952123 -0.2197137 -329.97585 0 1295700 -329.97585 -329.97585 0.032679407 0.046857974 0.03366746 0.017512788 -329.97585 0 1295800 -329.97585 -329.97585 -0.00032201051 -0.00042158634 -0.00046309219 -8.1352996e-05 -329.97585 0 1295900 -329.97585 -329.97585 2.3042699e-07 1.8342179e-06 2.1709046e-06 -3.3138416e-06 -329.97585 0 1296000 -329.97585 -329.97585 3.0591206e-08 7.9161699e-08 -9.830549e-08 1.1091741e-07 -329.97585 0 1296055 -329.97585 -329.97585 -8.4013948e-09 -1.3732234e-08 -4.7762238e-09 -6.6957264e-09 -329.97585 0 Loop time of 0.681763 on 1 procs for 879 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 = -329.973188919 -329.975851738 -329.975851738 Force two-norm initial, final = 0.802134 4.30972e-11 Force max component initial, final = 0.768647 1.7034e-11 Final line search alpha, max atom move = 1 1.7034e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56832 | 0.56832 | 0.56832 | 0.0 | 83.36 Neigh | 0.02759 | 0.02759 | 0.02759 | 0.0 | 4.05 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 3.10 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.12 Other | | 0.06366 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1296055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296055 -330.02646 -330.02646 -262.61911 39.714556 -86.530957 -741.04093 -330.02646 0 1296100 -330.03022 -330.03022 1.587478 -25.220309 0.42742077 29.555322 -330.03022 0 1296200 -330.03032 -330.03032 -0.44852029 0.23720311 -0.36491853 -1.2178454 -330.03032 0 1296300 -330.03032 -330.03032 -0.86240703 -0.096342229 -1.6899602 -0.80091863 -330.03032 0 1296400 -330.03032 -330.03032 -0.74785074 -1.1475675 -0.2366321 -0.85935263 -330.03032 0 1296500 -330.03032 -330.03032 0.14177548 -0.38664428 0.090358167 0.72161254 -330.03032 0 1296600 -330.03032 -330.03032 -0.076473572 -0.0973291 -0.081417056 -0.050674562 -330.03032 0 1296700 -330.03032 -330.03032 0.00042271708 0.008887297 0.0010664045 -0.0086855503 -330.03032 0 1296800 -330.03032 -330.03032 -2.247222e-05 -0.00012197908 -0.0001612318 0.00021579423 -330.03032 0 1296900 -330.03032 -330.03032 -1.0698221e-06 7.6969456e-07 -3.2119481e-06 -7.672128e-07 -330.03032 0 1297000 -330.03032 -330.03032 -9.0667456e-08 -6.4408653e-08 -1.583603e-07 -4.9233414e-08 -330.03032 0 1297066 -330.03032 -330.03032 -4.4691088e-09 -6.517618e-09 -1.193891e-08 5.0492016e-09 -330.03032 0 Loop time of 0.772749 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.026456776 -330.030317284 -330.030317284 Force two-norm initial, final = 0.958471 1.83863e-11 Force max component initial, final = 0.919304 1.48077e-11 Final line search alpha, max atom move = 1 1.48077e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64526 | 0.64526 | 0.64526 | 0.0 | 83.50 Neigh | 0.031775 | 0.031775 | 0.031775 | 0.0 | 4.11 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 3.10 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.12 Other | | 0.07069 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 85 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 : 1297066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297066 -330.08755 -330.08755 -287.10053 57.811136 -89.964327 -829.14841 -330.08755 0 1297100 -330.09227 -330.09227 -29.776198 -18.246914 -48.523499 -22.558181 -330.09227 0 1297200 -330.0925 -330.0925 -1.457379 -0.98914259 -0.81077386 -2.5722204 -330.0925 0 1297300 -330.09251 -330.09251 -1.0694954 -0.8519912 -0.076561195 -2.2799338 -330.09251 0 1297400 -330.09251 -330.09251 -1.3513457 -0.38083733 -1.93104 -1.7421598 -330.09251 0 1297500 -330.09251 -330.09251 -0.086644159 -0.15373795 -0.15614047 0.049945946 -330.09251 0 1297600 -330.09251 -330.09251 7.648455e-05 0.00014542356 0.0001170493 -3.3019212e-05 -330.09251 0 1297604 -330.09251 -330.09251 -1.517044e-05 -0.00045595633 6.4896458e-05 0.00034554855 -330.09251 0 Loop time of 0.429576 on 1 procs for 538 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 = -330.087550613 -330.09250942 -330.09250942 Force two-norm initial, final = 1.07241 8.90105e-07 Force max component initial, final = 1.02837 5.65263e-07 Final line search alpha, max atom move = 1 5.65263e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34515 | 0.34515 | 0.34515 | 0.0 | 80.35 Neigh | 0.031653 | 0.031653 | 0.031653 | 0.0 | 7.37 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 3.25 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.11 Other | | 0.03822 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1297604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297604 -330.15342 -330.15342 -294.03833 75.320533 -87.793916 -869.6416 -330.15342 0 1297700 -330.15909 -330.15909 7.2827331 23.926754 8.9963224 -11.074877 -330.15909 0 1297800 -330.15912 -330.15912 -2.6363597 -6.0816363 -0.98576282 -0.84168005 -330.15912 0 1297900 -330.15912 -330.15912 0.063532095 0.57169749 0.59191583 -0.97301703 -330.15912 0 1298000 -330.15912 -330.15912 -0.12450668 0.015641555 -0.25372867 -0.13543292 -330.15912 0 1298100 -330.15912 -330.15912 -0.016194949 0.0069334816 -0.11280827 0.057289936 -330.15912 0 1298200 -330.15912 -330.15912 0.0031144706 0.0051161945 0.012358306 -0.0081310889 -330.15912 0 1298300 -330.15912 -330.15912 0.00023610062 -0.0009370745 0.00024766433 0.001397712 -330.15912 0 1298375 -330.15912 -330.15912 1.2224987e-07 5.1140239e-06 6.220112e-06 -1.0967386e-05 -330.15912 0 Loop time of 0.585562 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 = -330.153419162 -330.1591196 -330.1591196 Force two-norm initial, final = 1.12616 3.69498e-08 Force max component initial, final = 1.07832 1.36019e-08 Final line search alpha, max atom move = 1 1.36019e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48035 | 0.48035 | 0.48035 | 0.0 | 82.03 Neigh | 0.03363 | 0.03363 | 0.03363 | 0.0 | 5.74 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 3.15 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.12 Other | | 0.05231 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298375 -330.21931 -330.21931 -285.35913 79.682058 -82.252763 -853.50669 -330.21931 0 1298400 -330.22481 -330.22481 -24.56499 76.480057 -37.459511 -112.71552 -330.22481 0 1298500 -330.22515 -330.22515 1.0942317 -1.8258934 -10.975954 16.084543 -330.22515 0 1298600 -330.22516 -330.22516 -0.28183711 0.83970136 -0.93865702 -0.74655566 -330.22516 0 1298700 -330.22516 -330.22516 0.016837608 0.05608828 0.068639566 -0.074215022 -330.22516 0 1298800 -330.22516 -330.22516 -0.065456854 -0.067156516 -0.056169858 -0.073044187 -330.22516 0 1298900 -330.22516 -330.22516 6.7661492e-06 1.0050961e-05 -4.139321e-06 1.4386808e-05 -330.22516 0 1299000 -330.22516 -330.22516 1.1516829e-06 6.6033879e-06 -1.9288451e-06 -1.219494e-06 -330.22516 0 1299100 -330.22516 -330.22516 8.8623339e-10 3.0518196e-08 3.8032125e-08 -6.5891621e-08 -330.22516 0 1299107 -330.22516 -330.22516 -5.0437478e-09 -1.5234276e-09 -1.2978119e-09 -1.2310004e-08 -330.22516 0 Loop time of 0.602252 on 1 procs for 732 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.219307383 -330.225160657 -330.225160657 Force two-norm initial, final = 1.10701 2.14938e-11 Force max component initial, final = 1.05805 1.52635e-11 Final line search alpha, max atom move = 1 1.52635e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49212 | 0.49212 | 0.49212 | 0.0 | 81.71 Neigh | 0.034797 | 0.034797 | 0.034797 | 0.0 | 5.78 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 3.16 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.12 Other | | 0.05546 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1299107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299107 -330.2789 -330.2789 -259.08121 68.522936 -72.863692 -772.90287 -330.2789 0 1299200 -330.28409 -330.28409 -9.7562368 -15.965918 -2.7353592 -10.567433 -330.28409 0 1299300 -330.28411 -330.28411 -0.0257455 -0.10407275 -0.13508188 0.16191812 -330.28411 0 1299400 -330.28411 -330.28411 -0.074802288 -0.087789161 -0.074582545 -0.06203516 -330.28411 0 1299500 -330.28411 -330.28411 5.0392703e-06 -3.6128789e-05 -0.00015619261 0.00020743921 -330.28411 0 1299600 -330.28411 -330.28411 6.0512926e-07 5.2710736e-07 6.4712117e-07 6.4115926e-07 -330.28411 0 1299688 -330.28411 -330.28411 -2.555106e-09 -9.2239412e-10 -5.9908689e-09 -7.5205484e-10 -330.28411 0 Loop time of 0.465261 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.278896714 -330.284112113 -330.284112113 Force two-norm initial, final = 1.00359 1.29372e-11 Force max component initial, final = 0.957897 7.4235e-12 Final line search alpha, max atom move = 1 7.4235e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38198 | 0.38198 | 0.38198 | 0.0 | 82.10 Neigh | 0.025423 | 0.025423 | 0.025423 | 0.0 | 5.46 Comm | 0.014602 | 0.014602 | 0.014602 | 0.0 | 3.14 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.11 Other | | 0.04264 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299688 -330.32472 -330.32472 -207.83023 45.712838 -58.468109 -610.73542 -330.32472 0 1299700 -330.32777 -330.32777 191.1455 114.99214 420.38805 38.056304 -330.32777 0 1299800 -330.32836 -330.32836 -13.861629 -20.646885 -4.6175418 -16.32046 -330.32836 0 1299900 -330.32837 -330.32837 -0.72529292 -0.40340963 1.5151719 -3.287641 -330.32837 0 1300000 -330.32837 -330.32837 -0.6470842 -0.39225515 -0.54096118 -1.0080363 -330.32837 0 1300100 -330.32837 -330.32837 0.75588505 -0.13568063 0.87858492 1.5247508 -330.32837 0 1300200 -330.32837 -330.32837 0.0553835 0.11267847 0.063406212 -0.0099341797 -330.32837 0 1300300 -330.32837 -330.32837 0.00031317694 0.00090728541 -0.00061326635 0.00064551176 -330.32837 0 1300400 -330.32837 -330.32837 -2.3191954e-07 3.6400969e-08 7.0621868e-08 -8.0278146e-07 -330.32837 0 1300470 -330.32837 -330.32837 1.9983644e-09 1.7407828e-09 1.0086239e-08 -5.8319281e-09 -330.32837 0 Loop time of 0.641809 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324722871 -330.328369927 -330.328369927 Force two-norm initial, final = 0.793755 1.55577e-11 Force max component initial, final = 0.756749 1.24958e-11 Final line search alpha, max atom move = 1 1.24958e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52838 | 0.52838 | 0.52838 | 0.0 | 82.33 Neigh | 0.032884 | 0.032884 | 0.032884 | 0.0 | 5.12 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 3.15 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.12 Other | | 0.05944 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1300470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300470 -330.34941 -330.34941 -116.40449 23.730975 -36.635906 -336.30855 -330.34941 0 1300500 -330.35067 -330.35067 11.184737 41.358803 4.7336649 -12.538258 -330.35067 0 1300600 -330.35077 -330.35077 -1.5232837 1.6758901 -8.0617758 1.8160346 -330.35077 0 1300700 -330.35078 -330.35078 0.53318676 1.4097369 2.34391 -2.1540866 -330.35078 0 1300800 -330.35078 -330.35078 -1.2486149 -0.38821559 -0.65186996 -2.7057593 -330.35078 0 1300900 -330.35078 -330.35078 0.14715143 0.18739968 0.21639438 0.037660244 -330.35078 0 1301000 -330.35078 -330.35078 0.040249302 0.055466833 0.077116538 -0.011835466 -330.35078 0 1301100 -330.35078 -330.35078 0.073533438 0.14063868 -0.12074182 0.20070345 -330.35078 0 1301200 -330.35078 -330.35078 -0.0056423347 -0.10025872 0.21758886 -0.13425714 -330.35078 0 1301224 -330.35078 -330.35078 8.5317689e-05 -0.003807751 -0.0075134076 0.011577112 -330.35078 0 Loop time of 0.607505 on 1 procs for 754 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 = -330.349413469 -330.350777255 -330.350777255 Force two-norm initial, final = 0.439612 1.95128e-05 Force max component initial, final = 0.416635 1.4344e-05 Final line search alpha, max atom move = 1 1.4344e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48324 | 0.48324 | 0.48324 | 0.0 | 79.55 Neigh | 0.050415 | 0.050415 | 0.050415 | 0.0 | 8.30 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 3.26 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.11 Other | | 0.05318 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 126 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 : 1301224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301224 -330.34752 -330.34752 50.088631 33.667993 -0.36614377 116.96404 -330.34752 0 1301300 -330.34785 -330.34785 -1.4716707 -2.3282343 -4.2987522 2.2119744 -330.34785 0 1301400 -330.34786 -330.34786 0.70821718 0.66228593 0.71248693 0.74987869 -330.34786 0 1301500 -330.34786 -330.34786 -0.68122754 -0.031686023 -0.93974148 -1.0722551 -330.34786 0 1301600 -330.34786 -330.34786 0.26314473 0.11834666 0.34837862 0.32270891 -330.34786 0 1301700 -330.34786 -330.34786 0.0025111485 -0.022584767 0.010025576 0.020092636 -330.34786 0 1301800 -330.34786 -330.34786 0.00052057812 0.00098575793 0.0006099843 -3.4007852e-05 -330.34786 0 1301900 -330.34786 -330.34786 7.0171524e-06 1.6374478e-05 1.6477523e-06 3.0292268e-06 -330.34786 0 1302000 -330.34786 -330.34786 -4.3462286e-09 -2.5033333e-08 -9.1073933e-09 2.1102041e-08 -330.34786 0 1302100 -330.34786 -330.34786 6.272662e-10 9.4791884e-09 -5.6786996e-09 -1.9186902e-09 -330.34786 0 1302113 -330.34786 -330.34786 -3.6903844e-09 -5.1969132e-09 3.0470008e-10 -6.1789402e-09 -330.34786 0 Loop time of 0.671714 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347522295 -330.347863165 -330.347863165 Force two-norm initial, final = 0.16637 1.01604e-11 Force max component initial, final = 0.144884 7.6537e-12 Final line search alpha, max atom move = 1 7.6537e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56527 | 0.56527 | 0.56527 | 0.0 | 84.15 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 3.36 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 3.01 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Other | | 0.06271 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1302113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302113 -330.31744 -330.31744 225.3423 37.498494 39.059086 599.46932 -330.31744 0 1302200 -330.3202 -330.3202 0.45460719 -2.9617928 2.1953555 2.1302589 -330.3202 0 1302300 -330.32023 -330.32023 -0.34044323 0.70405797 0.70586068 -2.4312483 -330.32023 0 1302400 -330.32024 -330.32024 -0.24968392 -0.40517309 -0.1944373 -0.14944136 -330.32024 0 1302500 -330.32024 -330.32024 -0.017335553 0.11666382 -0.13966586 -0.029004618 -330.32024 0 1302600 -330.32024 -330.32024 0.0022428727 0.0025179988 0.0030255109 0.0011851085 -330.32024 0 1302700 -330.32024 -330.32024 1.3419978e-05 0.00011400176 -5.183833e-05 -2.1903501e-05 -330.32024 0 1302800 -330.32024 -330.32024 3.1681119e-07 1.7623655e-06 -6.3678244e-07 -1.7514949e-07 -330.32024 0 1302860 -330.32024 -330.32024 -1.4696998e-07 -4.8880896e-07 6.6906585e-08 -1.9007576e-08 -330.32024 0 Loop time of 0.598525 on 1 procs for 747 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 = -330.317435507 -330.320236775 -330.320236775 Force two-norm initial, final = 0.775913 6.8677e-10 Force max component initial, final = 0.742594 6.05699e-10 Final line search alpha, max atom move = 1 6.05699e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48997 | 0.48997 | 0.48997 | 0.0 | 81.86 Neigh | 0.034526 | 0.034526 | 0.034526 | 0.0 | 5.77 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 3.16 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.05436 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1302860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302860 -330.26728 -330.26728 301.15816 -9.165899 61.278455 851.36192 -330.26728 0 1302900 -330.27238 -330.27238 50.321396 59.105691 38.809037 53.049459 -330.27238 0 1303000 -330.27249 -330.27249 1.2906157 1.6927845 2.4188728 -0.23981016 -330.27249 0 1303100 -330.27249 -330.27249 0.13720165 0.20720618 0.15755085 0.046847913 -330.27249 0 1303200 -330.27249 -330.27249 0.0065802784 0.07151352 0.048056092 -0.099828778 -330.27249 0 1303300 -330.27249 -330.27249 0.00400224 0.0052509113 0.0031479756 0.0036078332 -330.27249 0 1303400 -330.27249 -330.27249 7.9699481e-07 7.0397236e-07 9.1571918e-07 7.7129288e-07 -330.27249 0 1303477 -330.27249 -330.27249 -2.2126579e-08 2.5654033e-08 -3.928145e-08 -5.275232e-08 -330.27249 0 Loop time of 0.509555 on 1 procs for 617 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 = -330.267275309 -330.272492954 -330.272492954 Force two-norm initial, final = 1.10028 9.97514e-11 Force max component initial, final = 1.0548 6.53444e-11 Final line search alpha, max atom move = 1 6.53444e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41181 | 0.41181 | 0.41181 | 0.0 | 80.82 Neigh | 0.033958 | 0.033958 | 0.033958 | 0.0 | 6.66 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 3.23 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.11 Other | | 0.04664 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1303477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303477 -330.20524 -330.20524 328.9921 -56.313916 75.207591 968.08261 -330.20524 0 1303500 -330.21132 -330.21132 -14.624539 -48.5234 0.16353279 4.4862501 -330.21132 0 1303600 -330.21168 -330.21168 -0.04057125 -1.9114276 2.3490557 -0.55934182 -330.21168 0 1303700 -330.2117 -330.2117 0.58331866 1.8368201 1.4147624 -1.5016265 -330.2117 0 1303800 -330.2117 -330.2117 0.45183109 0.55073916 0.34500136 0.45975274 -330.2117 0 1303900 -330.2117 -330.2117 -0.13728501 -0.072903034 -0.11397842 -0.22497357 -330.2117 0 1304000 -330.2117 -330.2117 -0.031348748 0.048090633 -0.091924001 -0.050212877 -330.2117 0 1304075 -330.2117 -330.2117 0.042722071 -0.0042087883 0.036749195 0.095625806 -330.2117 0 Loop time of 0.471907 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.205241124 -330.211701774 -330.211701774 Force two-norm initial, final = 1.25339 0.000151724 Force max component initial, final = 1.19967 0.000118474 Final line search alpha, max atom move = 1 0.000118474 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37777 | 0.37777 | 0.37777 | 0.0 | 80.05 Neigh | 0.036721 | 0.036721 | 0.036721 | 0.0 | 7.78 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 3.19 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.11 Other | | 0.04173 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1304075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304075 -330.13804 -330.13804 333.66528 -85.159747 84.293079 1001.8625 -330.13804 0 1304100 -330.14431 -330.14431 1.1294779 -8.3217259 1.0336774 10.676482 -330.14431 0 1304200 -330.14471 -330.14471 -0.74030448 -0.40999567 -0.38630794 -1.4246098 -330.14471 0 1304300 -330.14471 -330.14471 -0.30189006 0.24057773 -0.48767768 -0.65857024 -330.14471 0 1304400 -330.14471 -330.14471 -0.52761626 -1.0072839 -0.37613562 -0.19942924 -330.14471 0 1304500 -330.14472 -330.14472 0.38156934 0.37503865 0.39219484 0.37747454 -330.14472 0 1304600 -330.14472 -330.14472 -0.0037759158 -0.0011583207 -0.0040584905 -0.0061109361 -330.14472 0 1304700 -330.14472 -330.14472 -0.0074137881 -0.0092824346 -0.010283061 -0.0026758687 -330.14472 0 1304800 -330.14472 -330.14472 -0.00047240078 -0.00030072827 -0.00049186519 -0.00062460888 -330.14472 0 1304845 -330.14472 -330.14472 6.6077707e-06 6.228902e-06 6.9681557e-06 6.6262543e-06 -330.14472 0 Loop time of 0.598809 on 1 procs for 770 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 = -330.138035081 -330.144715401 -330.144715401 Force two-norm initial, final = 1.29938 1.58263e-08 Force max component initial, final = 1.24181 8.63868e-09 Final line search alpha, max atom move = 1 8.63868e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49426 | 0.49426 | 0.49426 | 0.0 | 82.54 Neigh | 0.029701 | 0.029701 | 0.029701 | 0.0 | 4.96 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 3.14 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.11 Other | | 0.05522 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1304845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304845 -330.07111 -330.07111 325.62033 -91.048798 89.502049 978.40774 -330.07111 0 1304900 -330.07719 -330.07719 41.444975 22.611231 42.628287 59.095408 -330.07719 0 1305000 -330.07729 -330.07729 -0.53082027 -0.46482262 -1.0322682 -0.095369965 -330.07729 0 1305100 -330.07729 -330.07729 -0.005171559 0.31739673 -0.4745075 0.1415961 -330.07729 0 1305200 -330.07729 -330.07729 0.01115772 0.10094321 0.061704239 -0.12917428 -330.07729 0 1305300 -330.07729 -330.07729 0.0061573437 0.087217438 -0.13149707 0.062751662 -330.07729 0 1305400 -330.07729 -330.07729 0.00012764583 0.0011862064 -0.0015601182 0.00075684933 -330.07729 0 1305500 -330.07729 -330.07729 4.7028728e-05 0.00038346067 0.00086522686 -0.0011076013 -330.07729 0 1305600 -330.07729 -330.07729 1.6099933e-06 2.8113552e-06 -5.6357986e-06 7.6544232e-06 -330.07729 0 1305700 -330.07729 -330.07729 3.1463329e-08 5.1194491e-08 3.0629518e-08 1.2565977e-08 -330.07729 0 1305706 -330.07729 -330.07729 8.1730911e-09 1.8138078e-08 -2.0021136e-08 2.6402331e-08 -330.07729 0 Loop time of 0.672462 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.071110088 -330.07729057 -330.07729057 Force two-norm initial, final = 1.26959 4.73879e-11 Force max component initial, final = 1.21302 3.27271e-11 Final line search alpha, max atom move = 1 3.27271e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55963 | 0.55963 | 0.55963 | 0.0 | 83.22 Neigh | 0.027409 | 0.027409 | 0.027409 | 0.0 | 4.08 Comm | 0.021236 | 0.021236 | 0.021236 | 0.0 | 3.16 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.13 Other | | 0.06315 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1305706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305706 -330.00874 -330.00874 308.79135 -77.001665 91.369673 912.00603 -330.00874 0 1305800 -330.01395 -330.01395 -2.8301512 -4.4909325 -4.3039215 0.30440036 -330.01395 0 1305900 -330.01397 -330.01397 -0.1707256 -1.9207167 0.065022156 1.3435177 -330.01397 0 1306000 -330.01397 -330.01397 -0.49854129 -0.2381493 -0.78836239 -0.46911218 -330.01397 0 1306100 -330.01397 -330.01397 -0.048079224 -0.5182139 0.2473326 0.12664362 -330.01397 0 1306200 -330.01397 -330.01397 -0.0081436351 -0.02415764 -0.027949693 0.027676427 -330.01397 0 1306300 -330.01397 -330.01397 -0.005715093 -0.0040875157 -0.0062061886 -0.0068515746 -330.01397 0 1306400 -330.01397 -330.01397 -0.00016870456 -0.00013636337 1.4129292e-05 -0.0003838796 -330.01397 0 1306488 -330.01397 -330.01397 -4.9830409e-07 5.3950632e-07 3.4882335e-07 -2.3832419e-06 -330.01397 0 Loop time of 0.692254 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.008736717 -330.013972043 -330.013972043 Force two-norm initial, final = 1.18251 3.45611e-09 Force max component initial, final = 1.13097 2.95498e-09 Final line search alpha, max atom move = 1 2.95498e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55959 | 0.55959 | 0.55959 | 0.0 | 80.84 Neigh | 0.043247 | 0.043247 | 0.043247 | 0.0 | 6.25 Comm | 0.02235 | 0.02235 | 0.02235 | 0.0 | 3.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.12 Other | | 0.06608 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306488 -329.95395 -329.95395 279.77881 -58.136517 87.477565 809.99539 -329.95395 0 1306500 -329.95753 -329.95753 9.0750507 11.177971 33.757864 -17.710683 -329.95753 0 1306600 -329.95798 -329.95798 11.606124 4.4700798 20.071178 10.277113 -329.95798 0 1306700 -329.958 -329.958 -0.04061626 -1.2481037 0.34745517 0.77879972 -329.958 0 1306800 -329.958 -329.958 -0.075764792 1.0279261 -0.48640328 -0.76881722 -329.958 0 1306900 -329.958 -329.958 -0.27571888 -0.21736887 -0.019976101 -0.58981166 -329.958 0 1307000 -329.958 -329.958 -0.022052779 0.019123973 -0.14061067 0.055328356 -329.958 0 1307100 -329.958 -329.958 -0.022345431 -0.02609607 -0.025795446 -0.015144775 -329.958 0 1307200 -329.958 -329.958 0.0016760496 -0.0013064916 0.0010851151 0.0052495253 -329.958 0 1307300 -329.958 -329.958 2.7103304e-07 -2.0327195e-06 -4.7530127e-08 2.8933487e-06 -329.958 0 1307322 -329.958 -329.958 1.2289987e-06 -5.7974199e-06 4.3729914e-08 9.4406861e-06 -329.958 0 Loop time of 0.785668 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 = -329.953951898 -329.95800066 -329.95800066 Force two-norm initial, final = 1.04921 1.4062e-08 Force max component initial, final = 1.0047 1.17087e-08 Final line search alpha, max atom move = 1 1.17087e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63846 | 0.63846 | 0.63846 | 0.0 | 81.26 Neigh | 0.042737 | 0.042737 | 0.042737 | 0.0 | 5.44 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 3.21 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.12 Other | | 0.07811 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 91 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 : 1307322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307322 -329.90836 -329.90836 235.6353 -48.054862 75.569449 679.39132 -329.90836 0 1307400 -329.91114 -329.91114 3.4033548 1.475133 5.3435608 3.3913708 -329.91114 0 1307500 -329.91116 -329.91116 -0.15285878 -0.18305936 -0.17877749 -0.096739477 -329.91116 0 1307600 -329.91116 -329.91116 0.27874636 0.57979675 0.54251024 -0.28606791 -329.91116 0 1307700 -329.91116 -329.91116 0.14999772 0.39564828 0.15184392 -0.097499038 -329.91116 0 1307800 -329.91116 -329.91116 0.0049985038 -0.010736047 0.021288277 0.0044432815 -329.91116 0 1307900 -329.91116 -329.91116 0.0062760495 0.0090642418 0.0068455948 0.0029183118 -329.91116 0 1308000 -329.91116 -329.91116 0.00030444234 0.00019047658 0.00043908375 0.0002837667 -329.91116 0 1308100 -329.91116 -329.91116 2.0083454e-08 4.4815696e-08 -9.1410722e-10 1.6348773e-08 -329.91116 0 1308198 -329.91116 -329.91116 -2.0437813e-09 -7.9710886e-09 1.6189459e-09 2.207989e-10 -329.91116 0 Loop time of 0.807891 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908357518 -329.911163134 -329.911163134 Force two-norm initial, final = 0.879536 1.60402e-11 Force max component initial, final = 0.842892 9.89235e-12 Final line search alpha, max atom move = 1 9.89235e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66838 | 0.66838 | 0.66838 | 0.0 | 82.73 Neigh | 0.031918 | 0.031918 | 0.031918 | 0.0 | 3.95 Comm | 0.025178 | 0.025178 | 0.025178 | 0.0 | 3.12 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.12 Other | | 0.08131 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1308198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308198 -329.8725 -329.8725 184.69375 -36.796944 58.485498 532.3927 -329.8725 0 1308200 -329.87267 -329.87267 -12.288968 11.611235 17.082665 -65.560803 -329.87267 0 1308300 -329.8742 -329.8742 -2.5871475 -2.7104337 -2.7531104 -2.2978984 -329.8742 0 1308400 -329.8742 -329.8742 -0.009597901 -0.023082921 0.01357238 -0.019283162 -329.8742 0 1308500 -329.8742 -329.8742 -0.068013087 -0.097541301 -0.010249423 -0.096248535 -329.8742 0 1308523 -329.8742 -329.8742 0.060108681 0.020796534 0.082352654 0.077176855 -329.8742 0 Loop time of 0.333826 on 1 procs for 325 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.872499265 -329.874202945 -329.874202945 Force two-norm initial, final = 0.688497 0.000149678 Force max component initial, final = 0.660646 0.000102206 Final line search alpha, max atom move = 1 0.000102206 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25795 | 0.25795 | 0.25795 | 0.0 | 77.27 Neigh | 0.032047 | 0.032047 | 0.032047 | 0.0 | 9.60 Comm | 0.01134 | 0.01134 | 0.01134 | 0.0 | 3.40 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.10 Other | | 0.03206 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308523 -329.84684 -329.84684 135.78775 -12.529889 40.716848 379.17628 -329.84684 0 1308600 -329.84769 -329.84769 4.8295837 5.9209692 5.7355414 2.8322405 -329.84769 0 1308700 -329.8477 -329.8477 0.98792894 2.4559924 1.9849744 -1.4771799 -329.8477 0 1308800 -329.8477 -329.8477 0.42338358 0.32327891 0.30617235 0.6406995 -329.8477 0 1308900 -329.8477 -329.8477 0.018072129 0.13447378 -0.083949996 0.0036926053 -329.8477 0 1309000 -329.8477 -329.8477 -0.0010299683 -0.0015685787 -0.00052132382 -0.0010000022 -329.8477 0 1309079 -329.8477 -329.8477 1.2686262e-05 4.9153354e-06 1.7090424e-05 1.6053028e-05 -329.8477 0 Loop time of 0.520312 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.846841502 -329.847699065 -329.847699065 Force two-norm initial, final = 0.488989 6.92527e-08 Force max component initial, final = 0.470593 2.15687e-08 Final line search alpha, max atom move = 1 2.15687e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42639 | 0.42639 | 0.42639 | 0.0 | 81.95 Neigh | 0.024147 | 0.024147 | 0.024147 | 0.0 | 4.64 Comm | 0.016607 | 0.016607 | 0.016607 | 0.0 | 3.19 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.13 Other | | 0.0524 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1309079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309079 -329.83215 -329.83215 83.890174 8.7761771 23.391569 219.50278 -329.83215 0 1309100 -329.83241 -329.83241 3.1187138 4.9320537 3.4709572 0.95313063 -329.83241 0 1309200 -329.83244 -329.83244 -0.57027238 -0.42506844 -0.059045291 -1.2267034 -329.83244 0 1309300 -329.83244 -329.83244 -0.19674568 -0.18993609 -0.33725174 -0.063049212 -329.83244 0 1309400 -329.83244 -329.83244 -0.17818447 -0.12300997 -0.017606489 -0.39393695 -329.83244 0 1309500 -329.83244 -329.83244 0.0011004173 -0.0045788403 -0.00038568421 0.0082657763 -329.83244 0 1309596 -329.83244 -329.83244 -0.00027524171 -0.00037082903 -0.00035341589 -0.00010148022 -329.83244 0 Loop time of 0.47478 on 1 procs for 517 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.832147768 -329.832436644 -329.832436644 Force two-norm initial, final = 0.2829 8.52713e-07 Force max component initial, final = 0.272456 4.60324e-07 Final line search alpha, max atom move = 1 4.60324e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39131 | 0.39131 | 0.39131 | 0.0 | 82.42 Neigh | 0.020488 | 0.020488 | 0.020488 | 0.0 | 4.32 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 3.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.12 Other | | 0.04735 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1309596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309596 -329.829 -329.829 20.913017 4.8959179 6.2249592 51.618175 -329.829 0 1309600 -329.829 -329.829 -14.667257 -43.868925 -43.512479 43.379632 -329.829 0 1309700 -329.82902 -329.82902 0.32676393 -0.016325582 0.42539679 0.57122058 -329.82902 0 1309800 -329.82902 -329.82902 0.75152438 0.83555935 1.0962301 0.32278366 -329.82902 0 1309900 -329.82902 -329.82902 0.17086231 0.18679551 0.25179729 0.073994119 -329.82902 0 1310000 -329.82902 -329.82902 0.30222486 -0.17837333 0.6251712 0.45987672 -329.82902 0 1310100 -329.82902 -329.82902 3.2590372e-05 0.00040382904 -0.00036829271 6.2234792e-05 -329.82902 0 1310200 -329.82902 -329.82902 7.6229177e-07 -2.0341241e-07 4.2936693e-06 -1.8033815e-06 -329.82902 0 1310300 -329.82902 -329.82902 1.7852323e-08 -3.1885967e-07 -1.3442677e-06 1.7166843e-06 -329.82902 0 1310305 -329.82902 -329.82902 -1.7323734e-07 2.2684095e-07 1.3554653e-06 -2.1020182e-06 -329.82902 0 Loop time of 0.640071 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828995698 -329.829021955 -329.829021955 Force two-norm initial, final = 0.0679087 3.12705e-09 Force max component initial, final = 0.0640754 2.6093e-09 Final line search alpha, max atom move = 1 2.6093e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5449 | 0.5449 | 0.5449 | 0.0 | 85.13 Neigh | 0.008116 | 0.008116 | 0.008116 | 0.0 | 1.27 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 3.03 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.12 Other | | 0.06675 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310305 -329.83739 -329.83739 -44.837399 -7.8713865 -10.919969 -115.72084 -329.83739 0 1310400 -329.8375 -329.8375 -1.9172098 -2.6139673 -1.4807318 -1.6569304 -329.8375 0 1310500 -329.8375 -329.8375 0.23606957 0.89624046 -0.023575202 -0.16445656 -329.8375 0 1310600 -329.8375 -329.8375 -0.42759389 -0.93040319 0.11513618 -0.46751467 -329.8375 0 1310700 -329.8375 -329.8375 -0.015693002 -0.011025099 0.088904851 -0.12495876 -329.8375 0 1310800 -329.8375 -329.8375 -0.00030860842 -0.00074021793 -0.00034810769 0.00016250037 -329.8375 0 1310900 -329.8375 -329.8375 -1.9169503e-05 -1.6126523e-05 -0.00021937552 0.00017799354 -329.8375 0 1311000 -329.8375 -329.8375 -2.2405573e-06 9.1343978e-06 -3.1324238e-05 1.5468169e-05 -329.8375 0 1311084 -329.8375 -329.8375 -1.3444995e-07 -1.272149e-07 -1.6192347e-07 -1.1421149e-07 -329.8375 0 Loop time of 0.692439 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.837393231 -329.837504309 -329.837504309 Force two-norm initial, final = 0.15132 2.95337e-10 Force max component initial, final = 0.143651 2.00996e-10 Final line search alpha, max atom move = 1 2.00996e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57882 | 0.57882 | 0.57882 | 0.0 | 83.59 Neigh | 0.020395 | 0.020395 | 0.020395 | 0.0 | 2.95 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 3.14 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.12 Other | | 0.07048 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1311084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311084 -329.85684 -329.85684 -99.400988 0.98945992 -27.702671 -271.48975 -329.85684 0 1311100 -329.8573 -329.8573 2.4550961 -0.16524571 15.083315 -7.5527806 -329.8573 0 1311200 -329.85735 -329.85735 -0.46337377 8.5808048 0.14038537 -10.111311 -329.85735 0 1311300 -329.85735 -329.85735 0.82002518 1.47373 -0.57648094 1.5628265 -329.85735 0 1311400 -329.85735 -329.85735 0.78133271 1.1059248 1.7302643 -0.49219096 -329.85735 0 1311500 -329.85735 -329.85735 0.0012118917 -0.1586768 -0.41080772 0.5731202 -329.85735 0 1311551 -329.85735 -329.85735 0.098020621 0.083107945 0.088640198 0.12231372 -329.85735 0 Loop time of 0.452782 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856836056 -329.857349108 -329.857349108 Force two-norm initial, final = 0.351451 0.000214808 Force max component initial, final = 0.337002 0.000151832 Final line search alpha, max atom move = 1 0.000151832 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36506 | 0.36506 | 0.36506 | 0.0 | 80.63 Neigh | 0.027539 | 0.027539 | 0.027539 | 0.0 | 6.08 Comm | 0.014752 | 0.014752 | 0.014752 | 0.0 | 3.26 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.12 Other | | 0.04479 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1311551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311551 -329.88655 -329.88655 -146.31954 22.806452 -44.60835 -417.15672 -329.88655 0 1311600 -329.88771 -329.88771 -11.384731 -4.3398402 -1.2842678 -28.530086 -329.88771 0 1311700 -329.88774 -329.88774 0.087944739 -0.86418272 -0.13469596 1.2627129 -329.88774 0 1311800 -329.88774 -329.88774 0.070513829 0.10446006 0.029700686 0.077380743 -329.88774 0 1311900 -329.88774 -329.88774 0.00058663677 0.002619497 -0.00010058824 -0.00075899842 -329.88774 0 1312000 -329.88774 -329.88774 1.3245378e-05 2.0628538e-05 -2.1217419e-05 4.0325016e-05 -329.88774 0 1312100 -329.88774 -329.88774 -1.7975882e-06 -4.6623502e-06 -6.6534368e-07 -6.5070617e-08 -329.88774 0 1312200 -329.88774 -329.88774 -4.0586196e-09 8.1429104e-09 3.2937307e-10 -2.0648142e-08 -329.88774 0 1312252 -329.88774 -329.88774 -1.1637322e-08 -8.7071705e-09 -1.2848933e-08 -1.3355863e-08 -329.88774 0 Loop time of 0.709066 on 1 procs for 701 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 = -329.886552906 -329.887740083 -329.887740083 Force two-norm initial, final = 0.54002 2.81041e-11 Force max component initial, final = 0.517773 1.6578e-11 Final line search alpha, max atom move = 1 1.6578e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57225 | 0.57225 | 0.57225 | 0.0 | 80.71 Neigh | 0.028002 | 0.028002 | 0.028002 | 0.0 | 3.95 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 2.87 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.11 Other | | 0.08755 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1312252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312252 -329.92601 -329.92601 -195.80973 33.239448 -61.679579 -558.98907 -329.92601 0 1312300 -329.92809 -329.92809 11.153358 42.65571 13.565813 -22.76145 -329.92809 0 1312400 -329.92814 -329.92814 -1.9862367 -11.324729 2.1844262 3.1815923 -329.92814 0 1312500 -329.92814 -329.92814 0.87307904 1.0692558 1.2352762 0.3147051 -329.92814 0 1312600 -329.92814 -329.92814 0.015444799 0.11297493 -0.16079279 0.094152256 -329.92814 0 1312700 -329.92814 -329.92814 0.0010005546 -0.0019071745 0.00071007179 0.0041987666 -329.92814 0 1312758 -329.92814 -329.92814 0.00048157491 0.0013297666 -0.0023465769 0.002461535 -329.92814 0 Loop time of 0.483975 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.92600679 -329.928141393 -329.928141393 Force two-norm initial, final = 0.723289 4.62102e-06 Force max component initial, final = 0.693725 3.05506e-06 Final line search alpha, max atom move = 1 3.05506e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38699 | 0.38699 | 0.38699 | 0.0 | 79.96 Neigh | 0.032838 | 0.032838 | 0.032838 | 0.0 | 6.79 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 3.31 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.11 Other | | 0.04744 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3537 ave 3537 max 3537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312758 -329.97504 -329.97504 -244.94024 33.590101 -75.57064 -692.84019 -329.97504 0 1312800 -329.97824 -329.97824 -61.293537 -48.992361 -37.159034 -97.729216 -329.97824 0 1312900 -329.97835 -329.97835 5.4305445 4.8939795 4.8837538 6.5139003 -329.97835 0 1313000 -329.97835 -329.97835 0.28870905 0.46822131 -0.51051427 0.9084201 -329.97835 0 1313100 -329.97835 -329.97835 -0.093310269 -0.06992195 -0.36228733 0.15227848 -329.97835 0 1313200 -329.97835 -329.97835 -0.057934344 -0.048975553 -0.085120942 -0.039706538 -329.97835 0 1313300 -329.97835 -329.97835 -0.0019429941 -0.00024255456 -0.0031943552 -0.0023920725 -329.97835 0 1313400 -329.97835 -329.97835 -0.013222684 -0.0038052752 -0.0066082956 -0.02925448 -329.97835 0 1313500 -329.97835 -329.97835 -0.00044939648 0.0011992232 0.00010842 -0.0026558327 -329.97835 0 1313600 -329.97835 -329.97835 -4.1693256e-06 -4.0453481e-06 -4.2770852e-06 -4.1855435e-06 -329.97835 0 1313661 -329.97835 -329.97835 -1.4340254e-08 -1.2936238e-08 -1.9018427e-08 -1.1066097e-08 -329.97835 0 Loop time of 0.869616 on 1 procs for 903 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 = -329.975036049 -329.97835161 -329.97835161 Force two-norm initial, final = 0.895212 4.00804e-11 Force max component initial, final = 0.859688 2.35935e-11 Final line search alpha, max atom move = 1 2.35935e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72738 | 0.72738 | 0.72738 | 0.0 | 83.64 Neigh | 0.033452 | 0.033452 | 0.033452 | 0.0 | 3.85 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 2.96 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.12 Other | | 0.08187 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313661 -330.03313 -330.03313 -280.9462 42.738376 -81.953674 -803.62331 -330.03313 0 1313700 -330.03748 -330.03748 -39.831748 -83.699193 12.011459 -47.807509 -330.03748 0 1313800 -330.03767 -330.03767 -3.0358363 -3.6036332 -2.5634036 -2.9404722 -330.03767 0 1313900 -330.03767 -330.03767 1.2973469 0.041720299 0.97052413 2.8797964 -330.03767 0 1314000 -330.03767 -330.03767 0.19210132 -0.13877489 0.35380907 0.36126977 -330.03767 0 1314100 -330.03767 -330.03767 -0.26047833 -0.42944043 -0.11623596 -0.2357586 -330.03767 0 1314200 -330.03767 -330.03767 -0.072429845 -0.089105052 -0.076941065 -0.051243417 -330.03767 0 1314300 -330.03767 -330.03767 -0.038975982 -0.085025419 0.0045506591 -0.036453187 -330.03767 0 1314400 -330.03767 -330.03767 0.00062119791 0.0323345 -0.037476781 0.007005875 -330.03767 0 1314500 -330.03767 -330.03767 5.3478535e-05 6.5090882e-05 -0.00015363411 0.00024897884 -330.03767 0 1314572 -330.03767 -330.03767 4.5045225e-05 8.4375459e-05 3.2072469e-05 1.8687747e-05 -330.03767 0 Loop time of 0.839399 on 1 procs for 911 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 = -330.033125122 -330.037674768 -330.037674768 Force two-norm initial, final = 1.0375 1.14687e-07 Force max component initial, final = 0.99693 1.0463e-07 Final line search alpha, max atom move = 1 1.0463e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69478 | 0.69478 | 0.69478 | 0.0 | 82.77 Neigh | 0.030751 | 0.030751 | 0.030751 | 0.0 | 3.66 Comm | 0.02655 | 0.02655 | 0.02655 | 0.0 | 3.16 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.13 Other | | 0.08607 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314572 -330.09839 -330.09839 -297.66151 61.895589 -80.791909 -874.08821 -330.09839 0 1314600 -330.10355 -330.10355 -49.230305 -109.9719 -34.170266 -3.5487432 -330.10355 0 1314700 -330.10394 -330.10394 -2.0647396 -3.5782954 -2.2091888 -0.40673471 -330.10394 0 1314800 -330.10396 -330.10396 1.1281837 0.85176313 2.7027764 -0.1699885 -330.10396 0 1314900 -330.10396 -330.10396 -0.37678922 -0.16978026 -0.40446629 -0.55612111 -330.10396 0 1315000 -330.10396 -330.10396 -0.11436003 -0.15985818 -0.070201816 -0.11302011 -330.10396 0 1315100 -330.10396 -330.10396 -0.0035870043 0.013289866 0.0052753202 -0.029326199 -330.10396 0 1315200 -330.10396 -330.10396 0.00033427574 0.0063290931 -0.0041652769 -0.0011609889 -330.10396 0 1315300 -330.10396 -330.10396 -8.5085807e-05 -0.00013706963 -0.00017594799 5.7760199e-05 -330.10396 0 1315400 -330.10396 -330.10396 -2.5456377e-09 -1.1144384e-08 -7.4139069e-09 1.0921378e-08 -330.10396 0 1315459 -330.10396 -330.10396 -5.6220224e-09 -4.2330797e-09 -9.2494769e-09 -3.3835106e-09 -330.10396 0 Loop time of 0.991684 on 1 procs for 887 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 = -330.098391629 -330.10396265 -330.10396265 Force two-norm initial, final = 1.12902 1.35102e-11 Force max component initial, final = 1.08407 1.14688e-11 Final line search alpha, max atom move = 1 1.14688e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83628 | 0.83628 | 0.83628 | 0.0 | 84.33 Neigh | 0.042003 | 0.042003 | 0.042003 | 0.0 | 4.24 Comm | 0.024365 | 0.024365 | 0.024365 | 0.0 | 2.46 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.09 Other | | 0.08796 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1315459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315459 -330.16716 -330.16716 -297.87718 74.891432 -75.783796 -892.73918 -330.16716 0 1315500 -330.17313 -330.17313 5.7771148 -32.885518 52.045858 -1.8289957 -330.17313 0 1315600 -330.17329 -330.17329 0.90747868 -2.3854177 0.39961955 4.7082342 -330.17329 0 1315700 -330.17329 -330.17329 -0.069591257 -0.98500152 0.2822648 0.49396295 -330.17329 0 1315800 -330.17329 -330.17329 -0.24302048 -0.25417623 -0.3847974 -0.090087811 -330.17329 0 1315900 -330.17329 -330.17329 0.1916934 0.25963465 0.23658128 0.078864283 -330.17329 0 1316000 -330.17329 -330.17329 -0.0051258338 0.13890952 -0.042498548 -0.11178848 -330.17329 0 1316100 -330.17329 -330.17329 0.043031865 0.086483049 0.030779334 0.011833211 -330.17329 0 1316200 -330.17329 -330.17329 -0.007345298 0.021885562 0.05436732 -0.098288776 -330.17329 0 1316300 -330.17329 -330.17329 -0.0024073466 -0.0066358806 -0.017935905 0.017349746 -330.17329 0 1316400 -330.17329 -330.17329 0.0031616485 0.0010799441 0.0044026527 0.0040023487 -330.17329 0 1316458 -330.17329 -330.17329 -6.1183503e-05 -4.2876779e-05 2.9591624e-05 -0.00017026535 -330.17329 0 Loop time of 0.768091 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167161349 -330.173294315 -330.173294315 Force two-norm initial, final = 1.15481 6.17755e-07 Force max component initial, final = 1.10692 2.1116e-07 Final line search alpha, max atom move = 1 2.1116e-07 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63928 | 0.63928 | 0.63928 | 0.0 | 83.23 Neigh | 0.030659 | 0.030659 | 0.030659 | 0.0 | 3.99 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 3.14 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.12 Other | | 0.073 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1316458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316458 -330.23406 -330.23406 -283.6043 71.495552 -68.83612 -853.47234 -330.23406 0 1316500 -330.23988 -330.23988 -5.3326404 -6.4273758 -4.8785223 -4.692023 -330.23988 0 1316600 -330.24009 -330.24009 -1.1109185 -4.3287995 1.4080664 -0.41202232 -330.24009 0 1316700 -330.24009 -330.24009 1.5306055 0.84642127 1.9964678 1.7489275 -330.24009 0 1316800 -330.24009 -330.24009 0.12768351 0.12846908 0.17330185 0.08127961 -330.24009 0 1316900 -330.24009 -330.24009 -0.0073257407 0.04077752 -0.13216119 0.069406448 -330.24009 0 1317000 -330.24009 -330.24009 0.00036494652 0.00054141422 3.0527058e-05 0.00052289828 -330.24009 0 1317100 -330.24009 -330.24009 -9.6591077e-08 -4.3797022e-07 -2.9730091e-07 4.454979e-07 -330.24009 0 1317152 -330.24009 -330.24009 -1.5228243e-07 -6.9490472e-07 -2.4273553e-07 4.8079297e-07 -330.24009 0 Loop time of 0.544699 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.234060541 -330.240088158 -330.240088158 Force two-norm initial, final = 1.10551 1.61467e-09 Force max component initial, final = 1.05796 8.60961e-10 Final line search alpha, max atom move = 1 8.60961e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44209 | 0.44209 | 0.44209 | 0.0 | 81.16 Neigh | 0.03372 | 0.03372 | 0.03372 | 0.0 | 6.19 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 3.21 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.12 Other | | 0.05062 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1317152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317152 -330.29228 -330.29228 -251.93593 51.22961 -59.595109 -747.44228 -330.29228 0 1317200 -330.29721 -330.29721 -4.3084262 3.3884175 -2.2971344 -14.016562 -330.29721 0 1317300 -330.29735 -330.29735 0.74573985 -0.42678057 0.50189487 2.1621053 -330.29735 0 1317400 -330.29735 -330.29735 -0.5437461 -0.95243561 -0.25391232 -0.42489037 -330.29735 0 1317500 -330.29735 -330.29735 -0.76446769 -0.64767364 0.073025746 -1.7187552 -330.29735 0 1317600 -330.29735 -330.29735 -0.22649144 -0.29643364 -0.17794784 -0.20509283 -330.29735 0 1317700 -330.29735 -330.29735 -0.008764438 -0.033894781 -0.025479727 0.033081194 -330.29735 0 1317800 -330.29735 -330.29735 -0.069384658 -0.06662514 -0.085256106 -0.056272727 -330.29735 0 1317900 -330.29735 -330.29735 0.14545764 0.20479236 0.088896545 0.142684 -330.29735 0 1318000 -330.29735 -330.29735 0.00074180136 0.0019673952 0.0024946895 -0.0022366806 -330.29735 0 1318100 -330.29735 -330.29735 9.4068627e-06 5.4968637e-05 -3.7768139e-05 1.102009e-05 -330.29735 0 1318200 -330.29735 -330.29735 8.0684843e-07 3.28191e-06 -2.7039758e-06 1.8426111e-06 -330.29735 0 1318293 -330.29735 -330.29735 -8.6054254e-08 -1.1450025e-07 -1.4624151e-07 2.5790019e-09 -330.29735 0 Loop time of 0.864216 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.292282903 -330.297350633 -330.297350633 Force two-norm initial, final = 0.968769 2.33332e-10 Force max component initial, final = 0.926307 1.81205e-10 Final line search alpha, max atom move = 1 1.81205e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71919 | 0.71919 | 0.71919 | 0.0 | 83.22 Neigh | 0.035147 | 0.035147 | 0.035147 | 0.0 | 4.07 Comm | 0.027051 | 0.027051 | 0.027051 | 0.0 | 3.13 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.12 Other | | 0.08161 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1318293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318293 -330.33422 -330.33422 -191.95518 21.578265 -46.213498 -551.23032 -330.33422 0 1318300 -330.33658 -330.33658 -29.777436 -35.081531 5.9519202 -60.202697 -330.33658 0 1318400 -330.33737 -330.33737 2.4728367 -0.61309164 5.0630201 2.9685817 -330.33737 0 1318500 -330.33737 -330.33737 0.39401339 0.043126516 0.69632002 0.44259362 -330.33737 0 1318600 -330.33737 -330.33737 -0.0060123544 -0.026804214 -0.0029356013 0.011702752 -330.33737 0 1318700 -330.33737 -330.33737 0.0052400828 0.015252315 -0.0026887281 0.0031566614 -330.33737 0 1318723 -330.33737 -330.33737 -0.00052059797 -0.0035027305 0.0031211999 -0.0011802633 -330.33737 0 Loop time of 0.357063 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334224628 -330.337372377 -330.337372377 Force two-norm initial, final = 0.715128 7.00556e-06 Force max component initial, final = 0.682993 4.33834e-06 Final line search alpha, max atom move = 1 4.33834e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2876 | 0.2876 | 0.2876 | 0.0 | 80.55 Neigh | 0.022481 | 0.022481 | 0.022481 | 0.0 | 6.30 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 3.31 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.11 Other | | 0.03467 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1318723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318723 -330.35311 -330.35311 -85.239635 1.494965 -24.09578 -233.11809 -330.35311 0 1318800 -330.35387 -330.35387 -0.99426492 -0.26847475 0.93404001 -3.64836 -330.35387 0 1318900 -330.35388 -330.35388 -1.0890669 -0.47070687 -0.49798488 -2.2985091 -330.35388 0 1319000 -330.35388 -330.35388 1.2278553 1.4959326 2.3078195 -0.1201863 -330.35388 0 1319100 -330.35388 -330.35388 -0.12469657 -0.13561929 -0.15527855 -0.083191867 -330.35388 0 1319200 -330.35388 -330.35388 0.016813067 -0.10814351 -0.28586078 0.44444349 -330.35388 0 1319300 -330.35388 -330.35388 -0.0036722821 0.051908169 -0.012288923 -0.050636092 -330.35388 0 1319400 -330.35388 -330.35388 -0.038189622 -0.014031521 -0.060206069 -0.040331278 -330.35388 0 1319500 -330.35388 -330.35388 -0.0017240841 -0.0018874267 -0.0017593184 -0.001525507 -330.35388 0 1319600 -330.35388 -330.35388 -4.9231981e-06 1.1542571e-05 -1.9323772e-05 -6.9883929e-06 -330.35388 0 1319700 -330.35388 -330.35388 -3.7365882e-07 5.883137e-06 -6.4310978e-06 -5.7301567e-07 -330.35388 0 1319800 -330.35388 -330.35388 -1.7058097e-07 -2.9068621e-08 -3.0824383e-07 -1.7443045e-07 -330.35388 0 1319822 -330.35388 -330.35388 -3.6960737e-08 -1.669671e-08 -8.3152968e-08 -1.1032532e-08 -330.35388 0 Loop time of 0.825449 on 1 procs for 1099 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353105639 -330.353883063 -330.353883063 Force two-norm initial, final = 0.306087 1.37905e-10 Force max component initial, final = 0.28879 1.03003e-10 Final line search alpha, max atom move = 1 1.03003e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69847 | 0.69847 | 0.69847 | 0.0 | 84.62 Neigh | 0.020937 | 0.020937 | 0.020937 | 0.0 | 2.54 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 3.05 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.11 Other | | 0.07968 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1319822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319822 -330.34418 -330.34418 101.68024 19.284384 17.196191 268.56015 -330.34418 0 1319900 -330.34493 -330.34493 -1.3243837 -0.93246575 -2.7521977 -0.28848778 -330.34493 0 1320000 -330.34494 -330.34494 -1.2280259 -1.231427 -1.8026025 -0.6500482 -330.34494 0 1320100 -330.34494 -330.34494 -0.67107033 -1.5552538 -0.80109309 0.3431359 -330.34494 0 1320200 -330.34494 -330.34494 0.1616814 0.96806353 0.80304457 -1.2860639 -330.34494 0 1320300 -330.34494 -330.34494 -0.096395728 -0.23172684 0.13026988 -0.18773023 -330.34494 0 1320400 -330.34494 -330.34494 -0.0062486789 -0.0035144563 -0.0123563 -0.0028752808 -330.34494 0 1320500 -330.34494 -330.34494 7.1330616e-06 3.9128406e-05 -7.2354929e-05 5.4625708e-05 -330.34494 0 1320600 -330.34494 -330.34494 3.7004448e-08 8.3902636e-09 9.8114928e-08 4.5081513e-09 -330.34494 0 1320695 -330.34494 -330.34494 -3.7978413e-08 -3.5192827e-08 -4.3799116e-08 -3.4943295e-08 -330.34494 0 Loop time of 0.655331 on 1 procs for 873 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 = -330.344184539 -330.344943125 -330.344943125 Force two-norm initial, final = 0.351111 8.34429e-11 Force max component initial, final = 0.332666 5.42589e-11 Final line search alpha, max atom move = 1 5.42589e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54846 | 0.54846 | 0.54846 | 0.0 | 83.69 Neigh | 0.022364 | 0.022364 | 0.022364 | 0.0 | 3.41 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 3.12 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.13 Other | | 0.06306 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320695 -330.30891 -330.30891 242.58677 4.0052675 54.294252 669.46078 -330.30891 0 1320700 -330.31123 -330.31123 -143.09899 -150.78611 -266.92693 -11.583922 -330.31123 0 1320800 -330.3123 -330.3123 -2.5633296 -4.8148419 -1.6587029 -1.2164441 -330.3123 0 1320900 -330.3123 -330.3123 -3.0735287 -4.5935353 -5.7459513 1.1189003 -330.3123 0 1321000 -330.31231 -330.31231 -0.45318102 -1.4467511 0.49792669 -0.41071863 -330.31231 0 1321100 -330.31231 -330.31231 0.23543004 0.098989225 0.34121636 0.26608454 -330.31231 0 1321200 -330.31231 -330.31231 0.0050397912 0.0014587585 0.0098169962 0.003843619 -330.31231 0 1321300 -330.31231 -330.31231 -0.00023504767 -0.00090434018 0.0005842232 -0.00038502604 -330.31231 0 1321400 -330.31231 -330.31231 -1.7742633e-09 6.5373471e-06 -6.423434e-06 -1.1923583e-07 -330.31231 0 1321494 -330.31231 -330.31231 1.0050213e-08 1.4749958e-08 1.2022147e-08 3.3785357e-09 -330.31231 0 Loop time of 0.609337 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.308906366 -330.312306759 -330.312306759 Force two-norm initial, final = 0.865853 2.6708e-11 Force max component initial, final = 0.82933 1.82789e-11 Final line search alpha, max atom move = 1 1.82789e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51134 | 0.51134 | 0.51134 | 0.0 | 83.92 Neigh | 0.019792 | 0.019792 | 0.019792 | 0.0 | 3.25 Comm | 0.018895 | 0.018895 | 0.018895 | 0.0 | 3.10 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.12 Other | | 0.05842 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1321494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321494 -330.25632 -330.25632 301.3715 -40.784443 76.563777 868.33518 -330.25632 0 1321500 -330.26007 -330.26007 57.663778 102.35899 -49.48126 120.1136 -330.26007 0 1321600 -330.26167 -330.26167 -5.6562724 -8.7888451 -4.0967937 -4.0831784 -330.26167 0 1321700 -330.2617 -330.2617 -0.99833116 -0.55607212 -0.75801018 -1.6809112 -330.2617 0 1321800 -330.2617 -330.2617 -0.41070495 -0.71595216 -0.31623459 -0.19992808 -330.2617 0 1321900 -330.2617 -330.2617 -0.07538269 -0.21102086 0.23055558 -0.24568279 -330.2617 0 1322000 -330.2617 -330.2617 -0.0052029548 0.0050012289 -0.0088756469 -0.011734446 -330.2617 0 1322100 -330.2617 -330.2617 2.7441601e-05 3.8137529e-05 5.3381089e-05 -9.1938149e-06 -330.2617 0 1322128 -330.2617 -330.2617 -4.4233167e-06 -4.0489259e-05 8.0623342e-05 -5.3404034e-05 -330.2617 0 Loop time of 0.466055 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 = -330.256320578 -330.261700741 -330.261700741 Force two-norm initial, final = 1.12483 1.33507e-07 Force max component initial, final = 1.07588 9.99111e-08 Final line search alpha, max atom move = 1 9.99111e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38245 | 0.38245 | 0.38245 | 0.0 | 82.06 Neigh | 0.025076 | 0.025076 | 0.025076 | 0.0 | 5.38 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 3.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.11 Other | | 0.04295 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1322128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322128 -330.19405 -330.19405 322.21078 -77.654756 90.418422 953.86868 -330.19405 0 1322200 -330.20018 -330.20018 2.9427913 5.2103441 3.3793845 0.23864538 -330.20018 0 1322300 -330.20029 -330.20029 -5.0194803 -6.3034002 -3.8038138 -4.9512268 -330.20029 0 1322400 -330.20029 -330.20029 -0.096207348 -0.1850464 -0.088441377 -0.015134271 -330.20029 0 1322500 -330.20029 -330.20029 -9.6878186e-05 -0.00024904715 3.2871101e-05 -7.4458508e-05 -330.20029 0 1322519 -330.20029 -330.20029 0.00024382189 0.0019750838 0.00091314264 -0.0021567608 -330.20029 0 Loop time of 0.331544 on 1 procs for 391 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 = -330.194047344 -330.200288042 -330.200288042 Force two-norm initial, final = 1.23855 3.9298e-06 Force max component initial, final = 1.18211 2.67223e-06 Final line search alpha, max atom move = 1 2.67223e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25412 | 0.25412 | 0.25412 | 0.0 | 76.65 Neigh | 0.036133 | 0.036133 | 0.036133 | 0.0 | 10.90 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 3.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.12 Other | | 0.02951 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322519 -330.12838 -330.12838 322.6677 -95.715223 97.58518 966.13313 -330.12838 0 1322600 -330.13452 -330.13452 8.1618555 10.173495 6.5995954 7.712476 -330.13452 0 1322700 -330.13457 -330.13457 1.3982116 1.1528141 1.5686413 1.4731793 -330.13457 0 1322800 -330.13457 -330.13457 0.00015030499 0.241791 -0.01166111 -0.22967897 -330.13457 0 1322900 -330.13457 -330.13457 0.030414022 0.037949602 0.025703 0.027589464 -330.13457 0 1323000 -330.13457 -330.13457 0.00012444285 0.00039358008 0.0018056007 -0.0018258522 -330.13457 0 1323100 -330.13457 -330.13457 0.00014364455 -9.3066848e-08 0.00020061927 0.00023040744 -330.13457 0 Loop time of 0.469252 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.128380923 -330.134574403 -330.134574403 Force two-norm initial, final = 1.25627 3.83722e-07 Force max component initial, final = 1.19757 2.85543e-07 Final line search alpha, max atom move = 1 2.85543e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38022 | 0.38022 | 0.38022 | 0.0 | 81.03 Neigh | 0.0296 | 0.0296 | 0.0296 | 0.0 | 6.31 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 3.23 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.04363 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323100 -330.17758 -330.17758 -195.5508 -45.350795 -3.1865265 -538.11508 -330.17758 0 1323200 -330.17977 -330.17977 7.411609 2.8768857 11.718202 7.6397396 -330.17977 0 1323300 -330.17977 -330.17977 -0.1392546 -0.14386008 0.0087259589 -0.2826297 -330.17977 0 1323400 -330.17977 -330.17977 -0.14361418 -0.1005063 -0.26104779 -0.069288458 -330.17977 0 1323500 -330.17977 -330.17977 -0.081401854 -0.30561149 0.60422 -0.54281407 -330.17977 0 1323600 -330.17977 -330.17977 0.0019768174 -0.015303632 0.0025278526 0.018706232 -330.17977 0 1323700 -330.17977 -330.17977 0.15652857 0.17983573 0.17951142 0.11023856 -330.17977 0 1323789 -330.17977 -330.17977 0.0046417667 -0.055533827 0.023534396 0.045924731 -330.17977 0 Loop time of 0.525594 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 = -330.177578257 -330.179771185 -330.179771185 Force two-norm initial, final = 0.695743 9.65411e-05 Force max component initial, final = 0.667173 6.88402e-05 Final line search alpha, max atom move = 1 6.88402e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43979 | 0.43979 | 0.43979 | 0.0 | 83.67 Neigh | 0.019768 | 0.019768 | 0.019768 | 0.0 | 3.76 Comm | 0.016132 | 0.016132 | 0.016132 | 0.0 | 3.07 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.11 Other | | 0.04918 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 1323789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323789 -330.11229 -330.11229 299.1742 -103.98255 117.53604 883.96911 -330.11229 0 1323800 -330.11686 -330.11686 -132.58921 -246.901 -74.286599 -76.580034 -330.11686 0 1323900 -330.11743 -330.11743 3.3012428 2.0391655 4.9881594 2.8764035 -330.11743 0 1324000 -330.11745 -330.11745 0.42798431 1.481102 -0.61839019 0.42124113 -330.11745 0 1324100 -330.11745 -330.11745 -0.052015733 -0.60507446 0.23095077 0.21807649 -330.11745 0 1324200 -330.11745 -330.11745 0.005830802 -0.14181471 -0.06063335 0.21994046 -330.11745 0 1324300 -330.11745 -330.11745 0.00018607533 -0.0028938587 -0.0020045881 0.0054566728 -330.11745 0 1324400 -330.11745 -330.11745 -0.010319407 -0.010117583 -0.0059559429 -0.014884694 -330.11745 0 1324500 -330.11745 -330.11745 0.0086502391 0.0076014124 0.0089893312 0.0093599737 -330.11745 0 1324600 -330.11745 -330.11745 3.0644249e-06 1.3877786e-06 4.8229364e-06 2.9825598e-06 -330.11745 0 1324689 -330.11745 -330.11745 -7.7493866e-10 -8.5379532e-10 -1.3545978e-09 -1.1642282e-10 -330.11745 0 Loop time of 0.947102 on 1 procs for 900 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 = -330.112288138 -330.117451709 -330.117451709 Force two-norm initial, final = 1.15528 4.27172e-12 Force max component initial, final = 1.0958 1.67948e-12 Final line search alpha, max atom move = 1 1.67948e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7765 | 0.7765 | 0.7765 | 0.0 | 81.99 Neigh | 0.041889 | 0.041889 | 0.041889 | 0.0 | 4.42 Comm | 0.025607 | 0.025607 | 0.025607 | 0.0 | 2.70 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.11 Other | | 0.1019 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 1324689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324689 -330.05462 -330.05462 280.28023 -85.206642 111.66115 814.38619 -330.05462 0 1324700 -330.05841 -330.05841 -150.60382 -232.13994 -99.063919 -120.60761 -330.05841 0 1324800 -330.05889 -330.05889 -0.63613522 -0.46030855 0.0096059827 -1.4577031 -330.05889 0 1324900 -330.0589 -330.0589 1.0980239 1.8189181 1.8484615 -0.37330785 -330.0589 0 1325000 -330.0589 -330.0589 0.57415136 1.4613921 0.017815771 0.24324626 -330.0589 0 1325100 -330.0589 -330.0589 0.024152998 -0.074446734 0.11440949 0.032496241 -330.0589 0 1325200 -330.0589 -330.0589 0.022837938 -0.0084657569 0.045178661 0.031800909 -330.0589 0 1325300 -330.0589 -330.0589 -0.0071399022 -0.0095588119 -0.0059610363 -0.0058998584 -330.0589 0 1325400 -330.0589 -330.0589 -3.5433797e-05 -4.1045441e-05 -6.683698e-05 1.5810303e-06 -330.0589 0 1325452 -330.0589 -330.0589 -4.1336182e-05 0.0012232657 0.0016271964 -0.0029744706 -330.0589 0 Loop time of 0.809335 on 1 procs for 763 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 = -330.054616267 -330.058901295 -330.058901295 Force two-norm initial, final = 1.06273 4.47965e-06 Force max component initial, final = 1.00976 3.68756e-06 Final line search alpha, max atom move = 1 3.68756e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67569 | 0.67569 | 0.67569 | 0.0 | 83.49 Neigh | 0.039792 | 0.039792 | 0.039792 | 0.0 | 4.92 Comm | 0.022623 | 0.022623 | 0.022623 | 0.0 | 2.80 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.11 Other | | 0.0702 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1325452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325452 -330.00422 -330.00422 250.03458 -61.22227 100.04161 711.2844 -330.00422 0 1325500 -330.00735 -330.00735 4.5386677 11.344791 8.5278233 -6.2566114 -330.00735 0 1325600 -330.00743 -330.00743 2.7475499 1.1760167 0.95879515 6.1078379 -330.00743 0 1325700 -330.00743 -330.00743 0.073716937 0.37674582 0.078163183 -0.23375819 -330.00743 0 1325800 -330.00743 -330.00743 -0.30121506 -0.42771645 -0.10036631 -0.37556242 -330.00743 0 1325884 -330.00743 -330.00743 -0.00030210917 0.03347593 -0.029197841 -0.0051844163 -330.00743 0 Loop time of 0.46652 on 1 procs for 432 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 = -330.004215992 -330.007429896 -330.007429896 Force two-norm initial, final = 0.92643 5.61983e-05 Force max component initial, final = 0.882112 4.15292e-05 Final line search alpha, max atom move = 1 4.15292e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38494 | 0.38494 | 0.38494 | 0.0 | 82.51 Neigh | 0.029857 | 0.029857 | 0.029857 | 0.0 | 6.40 Comm | 0.013105 | 0.013105 | 0.013105 | 0.0 | 2.81 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.03805 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325884 -329.96286 -329.96286 206.85984 -43.895654 81.681399 582.79376 -329.96286 0 1325900 -329.96478 -329.96478 -6.8183454 -36.131792 80.090916 -64.41416 -329.96478 0 1326000 -329.96497 -329.96497 -1.4476266 0.043967638 -2.3564475 -2.0303999 -329.96497 0 1326100 -329.96499 -329.96499 0.33332429 1.1428494 -0.29037943 0.14750286 -329.96499 0 1326200 -329.96499 -329.96499 0.48558325 0.38767442 0.8791089 0.18996645 -329.96499 0 1326300 -329.96499 -329.96499 -0.13406583 -0.12880174 -0.18265713 -0.090738604 -329.96499 0 1326400 -329.96499 -329.96499 0.029439153 0.027323023 0.02917593 0.031818507 -329.96499 0 1326500 -329.96499 -329.96499 -2.9053584e-05 -2.8248341e-05 -3.0583945e-05 -2.8328467e-05 -329.96499 0 1326600 -329.96499 -329.96499 -2.1597347e-06 -2.6779124e-06 -4.1616039e-06 3.603121e-07 -329.96499 0 1326700 -329.96499 -329.96499 -5.6288276e-08 -8.8974739e-09 -9.2615125e-08 -6.7352228e-08 -329.96499 0 1326728 -329.96499 -329.96499 -3.1598086e-09 -5.8528241e-09 2.2415896e-09 -5.8681911e-09 -329.96499 0 Loop time of 0.957325 on 1 procs for 844 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 = -329.962856172 -329.964986314 -329.964986314 Force two-norm initial, final = 0.757822 1.55437e-11 Force max component initial, final = 0.722904 7.27845e-12 Final line search alpha, max atom move = 1 7.27845e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80162 | 0.80162 | 0.80162 | 0.0 | 83.74 Neigh | 0.039196 | 0.039196 | 0.039196 | 0.0 | 4.09 Comm | 0.035863 | 0.035863 | 0.035863 | 0.0 | 3.75 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.0795 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326728 -329.93137 -329.93137 158.47655 -24.935801 59.785477 440.57997 -329.93137 0 1326800 -329.93256 -329.93256 -29.994052 -33.285176 -59.022014 2.3250354 -329.93256 0 1326900 -329.93257 -329.93257 -0.96233654 0.13516265 -1.930514 -1.0916582 -329.93257 0 1327000 -329.93257 -329.93257 -0.88049383 0.24097806 -0.7844977 -2.0979619 -329.93257 0 1327100 -329.93257 -329.93257 -0.038732288 0.053391627 0.0085721158 -0.17816061 -329.93257 0 1327200 -329.93257 -329.93257 0.0017881093 0.0083257769 -0.0041738108 0.0012123617 -329.93257 0 1327300 -329.93257 -329.93257 0.00016833476 -0.00046857619 0.00079294784 0.00018063263 -329.93257 0 1327400 -329.93257 -329.93257 0.00011996083 0.00040559406 -0.0010228307 0.00097711917 -329.93257 0 1327500 -329.93257 -329.93257 -1.7175003e-07 -1.6222654e-07 -1.6840096e-07 -1.8462259e-07 -329.93257 0 1327526 -329.93257 -329.93257 3.4713024e-07 3.2130336e-07 3.293309e-07 3.9075647e-07 -329.93257 0 Loop time of 0.896312 on 1 procs for 798 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 = -329.931369148 -329.932572983 -329.932572983 Force two-norm initial, final = 0.571387 7.65708e-10 Force max component initial, final = 0.546593 4.84757e-10 Final line search alpha, max atom move = 1 4.84757e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72482 | 0.72482 | 0.72482 | 0.0 | 80.87 Neigh | 0.033602 | 0.033602 | 0.033602 | 0.0 | 3.75 Comm | 0.032027 | 0.032027 | 0.032027 | 0.0 | 3.57 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.10 Other | | 0.1048 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1327526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327526 -329.9105 -329.9105 109.59224 -0.92545589 38.021364 291.68082 -329.9105 0 1327600 -329.91101 -329.91101 -4.7699795 -6.1744829 -9.755587 1.6201314 -329.91101 0 1327700 -329.91102 -329.91102 1.5607805 1.6601387 1.9285187 1.0936842 -329.91102 0 1327800 -329.91102 -329.91102 -0.0057351629 0.20585618 -0.16684312 -0.056218552 -329.91102 0 1327900 -329.91102 -329.91102 -1.4877222e-05 7.4580063e-06 -8.9558425e-05 3.7468752e-05 -329.91102 0 1328000 -329.91102 -329.91102 4.950268e-08 -1.9258791e-06 1.570025e-06 5.0436222e-07 -329.91102 0 1328024 -329.91102 -329.91102 4.0780518e-06 4.4274933e-06 4.9021766e-06 2.9044855e-06 -329.91102 0 Loop time of 0.548989 on 1 procs for 498 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 = -329.910499761 -329.911021651 -329.911021651 Force two-norm initial, final = 0.377015 8.98914e-09 Force max component initial, final = 0.361914 6.08317e-09 Final line search alpha, max atom move = 1 6.08317e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46625 | 0.46625 | 0.46625 | 0.0 | 84.93 Neigh | 0.022044 | 0.022044 | 0.022044 | 0.0 | 4.02 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 2.65 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.04549 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1328024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328024 -329.90102 -329.90102 53.24034 8.0733194 17.122753 134.52495 -329.90102 0 1328100 -329.90113 -329.90113 0.42964375 1.1509575 -1.170173 1.3081467 -329.90113 0 1328200 -329.90113 -329.90113 0.23917772 0.13983659 -0.47495245 1.052649 -329.90113 0 1328300 -329.90113 -329.90113 0.63350616 0.90922838 0.26673596 0.72455413 -329.90113 0 1328400 -329.90113 -329.90113 1.430768 1.662058 0.22316977 2.4070761 -329.90113 0 1328500 -329.90113 -329.90113 -0.0002328528 -0.029185804 0.022201052 0.0062861941 -329.90113 0 1328600 -329.90113 -329.90113 -0.00083312106 -0.0020296738 -0.0013600439 0.00089035453 -329.90113 0 1328700 -329.90113 -329.90113 -0.00019261886 -0.00048779768 -0.00046551308 0.0003754542 -329.90113 0 1328800 -329.90113 -329.90113 -2.4001305e-09 -8.3909746e-08 5.0437388e-08 2.6271967e-08 -329.90113 0 1328851 -329.90113 -329.90113 8.692992e-08 1.319918e-07 2.0792701e-07 -7.9129043e-08 -329.90113 0 Loop time of 0.846948 on 1 procs for 827 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 = -329.90101799 -329.901130898 -329.901130898 Force two-norm initial, final = 0.173886 3.21511e-10 Force max component initial, final = 0.166933 2.58032e-10 Final line search alpha, max atom move = 1 2.58032e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71799 | 0.71799 | 0.71799 | 0.0 | 84.77 Neigh | 0.010317 | 0.010317 | 0.010317 | 0.0 | 1.22 Comm | 0.032339 | 0.032339 | 0.032339 | 0.0 | 3.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.11 Other | | 0.08524 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328851 -329.90325 -329.90325 -11.519659 -2.7643745 -3.4829746 -28.311627 -329.90325 0 1328900 -329.90327 -329.90327 -1.449245 -2.1947797 -1.5884787 -0.56447651 -329.90327 0 1329000 -329.90327 -329.90327 0.097075989 -0.97833671 -0.11700471 1.3865694 -329.90327 0 1329100 -329.90327 -329.90327 -0.11445772 0.22758085 -0.33214079 -0.23881321 -329.90327 0 1329200 -329.90327 -329.90327 -0.039941289 -0.11316028 -0.033854477 0.027190889 -329.90327 0 1329296 -329.90327 -329.90327 -3.8912317e-05 0.00017421264 -0.00065792241 0.00036697281 -329.90327 0 Loop time of 0.477825 on 1 procs for 445 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 = -329.903246234 -329.90327045 -329.90327045 Force two-norm initial, final = 0.0415276 1.02982e-06 Force max component initial, final = 0.0351337 8.16448e-07 Final line search alpha, max atom move = 1 8.16448e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41298 | 0.41298 | 0.41298 | 0.0 | 86.43 Neigh | 0.004554 | 0.004554 | 0.004554 | 0.0 | 0.95 Comm | 0.011227 | 0.011227 | 0.011227 | 0.0 | 2.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.04849 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 10 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 : 1329296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329296 -329.91692 -329.91692 -71.839519 -5.4813311 -24.08467 -185.95256 -329.91692 0 1329300 -329.91703 -329.91703 -172.94963 -294.20893 -212.01154 -12.628412 -329.91703 0 1329400 -329.91719 -329.91719 11.709833 11.447877 8.6939567 14.987666 -329.91719 0 1329500 -329.91719 -329.91719 0.12449615 0.56543561 -0.47574221 0.28379506 -329.91719 0 1329600 -329.91719 -329.91719 -0.0025066692 -0.0059207602 0.0034060839 -0.0050053314 -329.91719 0 1329700 -329.91719 -329.91719 0.0007050224 0.001523655 0.0011525931 -0.00056118094 -329.91719 0 1329767 -329.91719 -329.91719 -1.77287e-05 -1.8409263e-05 -1.5127742e-05 -1.9649095e-05 -329.91719 0 Loop time of 0.468653 on 1 procs for 471 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 = -329.916920441 -329.917189567 -329.917189567 Force two-norm initial, final = 0.242778 5.30593e-08 Force max component initial, final = 0.230758 2.43837e-08 Final line search alpha, max atom move = 1 2.43837e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 84.92 Neigh | 0.016454 | 0.016454 | 0.016454 | 0.0 | 3.51 Comm | 0.012833 | 0.012833 | 0.012833 | 0.0 | 2.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.04079 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1329767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329767 -329.94136 -329.94136 -122.47537 11.148647 -45.082175 -333.49259 -329.94136 0 1329800 -329.94213 -329.94213 6.9641537 14.442132 -6.0661407 12.51647 -329.94213 0 1329900 -329.94217 -329.94217 -2.0954716 -2.3629573 -1.5998628 -2.3235947 -329.94217 0 1330000 -329.94217 -329.94217 0.61454786 0.90354352 -0.32424042 1.2643405 -329.94217 0 1330100 -329.94217 -329.94217 -0.42225035 0.68608313 -0.98489744 -0.96793673 -329.94217 0 1330200 -329.94217 -329.94217 0.42952424 0.14244792 0.65363328 0.49249154 -329.94217 0 1330300 -329.94217 -329.94217 0.020354707 0.015809426 0.025610075 0.019644622 -329.94217 0 1330400 -329.94217 -329.94217 0.00075232255 0.0030631481 -0.002008454 0.0012022735 -329.94217 0 1330500 -329.94217 -329.94217 5.9770782e-05 0.00011882744 -0.00043518865 0.00049567355 -329.94217 0 1330600 -329.94217 -329.94217 -3.5739604e-08 9.7503609e-07 2.5227633e-06 -3.6050182e-06 -329.94217 0 1330620 -329.94217 -329.94217 1.4504816e-08 -1.9174414e-08 3.5251361e-08 2.7437501e-08 -329.94217 0 Loop time of 0.904947 on 1 procs for 853 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 = -329.941363669 -329.942166131 -329.942166131 Force two-norm initial, final = 0.433783 2.65998e-10 Force max component initial, final = 0.413821 7.74985e-11 Final line search alpha, max atom move = 1 7.74985e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76166 | 0.76166 | 0.76166 | 0.0 | 84.17 Neigh | 0.022554 | 0.022554 | 0.022554 | 0.0 | 2.49 Comm | 0.043724 | 0.043724 | 0.043724 | 0.0 | 4.83 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.10 Other | | 0.07587 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1330620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330620 -329.97586 -329.97586 -171.36348 27.336742 -66.523761 -474.90343 -329.97586 0 1330700 -329.97745 -329.97745 20.07278 15.566188 26.939672 17.71248 -329.97745 0 1330800 -329.97746 -329.97746 -0.93365829 -2.8038915 -0.37471741 0.37763408 -329.97746 0 1330900 -329.97746 -329.97746 1.9439524 2.4297185 1.8961412 1.5059974 -329.97746 0 1331000 -329.97746 -329.97746 0.078328262 -0.074608071 0.1529936 0.15659926 -329.97746 0 1331100 -329.97746 -329.97746 -0.016643613 0.15837636 -0.061580284 -0.14672692 -329.97746 0 1331200 -329.97746 -329.97746 -0.005079113 -0.025606608 0.083300804 -0.072931534 -329.97746 0 1331300 -329.97746 -329.97746 0.0020158907 -0.0010453282 -0.0016976558 0.0087906563 -329.97746 0 1331400 -329.97746 -329.97746 -0.002272298 -0.0096798824 0.0042787421 -0.0014157537 -329.97746 0 1331441 -329.97746 -329.97746 9.1670314e-06 7.8667323e-05 -0.00014797607 9.6809842e-05 -329.97746 0 Loop time of 0.878208 on 1 procs for 821 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 = -329.975860421 -329.977461352 -329.977461352 Force two-norm initial, final = 0.617568 1.1463e-06 Force max component initial, final = 0.58923 2.7733e-07 Final line search alpha, max atom move = 1 2.7733e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74277 | 0.74277 | 0.74277 | 0.0 | 84.58 Neigh | 0.028648 | 0.028648 | 0.028648 | 0.0 | 3.26 Comm | 0.03121 | 0.03121 | 0.03121 | 0.0 | 3.55 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.10 Other | | 0.0745 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1331441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331441 -330.01991 -330.01991 -219.66815 35.65398 -85.8589 -608.79953 -330.01991 0 1331500 -330.0225 -330.0225 -20.572197 -37.445421 -25.171635 0.90046427 -330.0225 0 1331600 -330.02254 -330.02254 0.97588948 1.0807403 0.96809111 0.87883702 -330.02254 0 1331700 -330.02254 -330.02254 -0.50259165 -0.011499895 -0.29194125 -1.2043338 -330.02254 0 1331800 -330.02254 -330.02254 0.12868098 0.18667102 0.13205977 0.067312155 -330.02254 0 1331900 -330.02254 -330.02254 0.1222597 0.095013401 0.27046894 0.0012967714 -330.02254 0 1332000 -330.02254 -330.02254 -0.0009029268 -0.0048920443 -0.0031988206 0.0053820845 -330.02254 0 1332100 -330.02254 -330.02254 0.0041411249 0.058527955 -0.0094587343 -0.036645846 -330.02254 0 1332200 -330.02254 -330.02254 -0.0075222005 -0.0073898556 -0.0075175465 -0.0076591993 -330.02254 0 1332300 -330.02254 -330.02254 -1.6385693e-07 -4.162829e-06 2.5099194e-06 1.1613388e-06 -330.02254 0 1332331 -330.02254 -330.02254 1.302231e-08 3.6377243e-08 -2.6158201e-08 2.8847887e-08 -330.02254 0 Loop time of 0.991074 on 1 procs for 890 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 = -330.019910584 -330.022540924 -330.022540924 Force two-norm initial, final = 0.790866 1.94871e-10 Force max component initial, final = 0.755246 5.77512e-11 Final line search alpha, max atom move = 1 5.77512e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82108 | 0.82108 | 0.82108 | 0.0 | 82.85 Neigh | 0.032492 | 0.032492 | 0.032492 | 0.0 | 3.28 Comm | 0.025549 | 0.025549 | 0.025549 | 0.0 | 2.58 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.11 Other | | 0.1107 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1332331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332331 -330.07269 -330.07269 -257.32655 49.681897 -98.941506 -722.72005 -330.07269 0 1332400 -330.07637 -330.07637 16.117816 29.607165 53.226457 -34.480174 -330.07637 0 1332500 -330.07643 -330.07643 4.5267731 4.4287205 4.6523762 4.4992225 -330.07643 0 1332600 -330.07644 -330.07644 -0.52828435 -0.90628286 -1.7575201 1.0789499 -330.07644 0 1332700 -330.07644 -330.07644 -0.020139535 -0.11919017 -0.022692664 0.081464224 -330.07644 0 1332794 -330.07644 -330.07644 -0.0066460208 0.0040013587 -0.014204735 -0.0097346864 -330.07644 0 Loop time of 0.509014 on 1 procs for 463 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 = -330.07268836 -330.076435535 -330.076435535 Force two-norm initial, final = 0.938214 3.6518e-05 Force max component initial, final = 0.896396 1.76146e-05 Final line search alpha, max atom move = 1 1.76146e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40895 | 0.40895 | 0.40895 | 0.0 | 80.34 Neigh | 0.03399 | 0.03399 | 0.03399 | 0.0 | 6.68 Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 2.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.10 Other | | 0.05124 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1332794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332794 -330.13218 -330.13218 -278.41313 70.791922 -105.05403 -800.97727 -330.13218 0 1332800 -330.13578 -330.13578 223.1419 169.02713 301.33538 199.0632 -330.13578 0 1332900 -330.13687 -330.13687 0.62645749 13.679252 -10.104233 -1.6956469 -330.13687 0 1333000 -330.1369 -330.1369 -2.5573219 -2.4934664 -1.1072256 -4.0712737 -330.1369 0 1333100 -330.1369 -330.1369 0.46105265 0.60920923 0.42330017 0.35064855 -330.1369 0 1333200 -330.1369 -330.1369 0.029358086 0.033617145 0.020733105 0.03372401 -330.1369 0 1333204 -330.1369 -330.1369 -0.0028304075 -0.0039173082 -0.002957881 -0.0016160332 -330.1369 0 Loop time of 0.515694 on 1 procs for 410 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 = -330.132175991 -330.136896881 -330.136896881 Force two-norm initial, final = 1.04043 1.10968e-05 Force max component initial, final = 0.993235 4.85544e-06 Final line search alpha, max atom move = 1 4.85544e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38641 | 0.38641 | 0.38641 | 0.0 | 74.93 Neigh | 0.05391 | 0.05391 | 0.05391 | 0.0 | 10.45 Comm | 0.025712 | 0.025712 | 0.025712 | 0.0 | 4.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.10 Other | | 0.04906 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333204 -330.19478 -330.19478 -283.5578 85.481055 -106.11973 -830.03472 -330.19478 0 1333300 -330.20004 -330.20004 -23.96719 -54.277781 3.0399286 -20.663719 -330.20004 0 1333400 -330.20008 -330.20008 -2.1755045 -5.296224 -1.2452457 0.014956056 -330.20008 0 1333500 -330.20008 -330.20008 -1.1400944 -1.0656342 1.1017031 -3.456352 -330.20008 0 1333600 -330.20008 -330.20008 -0.186028 -1.0746768 0.1909551 0.32563767 -330.20008 0 1333700 -330.20008 -330.20008 0.031144904 0.024317996 0.036544743 0.032571973 -330.20008 0 1333717 -330.20008 -330.20008 -0.0039943299 -0.0048202167 -0.0012742615 -0.0058885114 -330.20008 0 Loop time of 0.592669 on 1 procs for 513 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 = -330.194780806 -330.200083825 -330.200083825 Force two-norm initial, final = 1.07989 1.38435e-05 Force max component initial, final = 1.02902 7.30167e-06 Final line search alpha, max atom move = 1 7.30167e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45448 | 0.45448 | 0.45448 | 0.0 | 76.68 Neigh | 0.073351 | 0.073351 | 0.073351 | 0.0 | 12.38 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 2.90 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.04702 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 124 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 : 1333717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333717 -330.2553 -330.2553 -271.46994 86.836154 -102.17773 -799.06825 -330.2553 0 1333800 -330.26047 -330.26047 -25.146223 -16.892727 -24.79728 -33.748662 -330.26047 0 1333900 -330.26054 -330.26054 0.031181631 0.77090562 -0.26652795 -0.41083278 -330.26054 0 1334000 -330.26054 -330.26054 -0.70417712 -1.893432 -0.26612089 0.047021499 -330.26054 0 1334100 -330.26054 -330.26054 -0.072210017 0.28457691 -0.012095453 -0.48911151 -330.26054 0 1334200 -330.26054 -330.26054 -0.0013565145 -0.00092493092 -0.0011267892 -0.0020178232 -330.26054 0 1334300 -330.26054 -330.26054 -9.0432188e-05 -4.7095554e-05 -0.00021503594 -9.1650708e-06 -330.26054 0 1334325 -330.26054 -330.26054 1.8423377e-05 2.845501e-05 2.3553173e-05 3.2619486e-06 -330.26054 0 Loop time of 0.676499 on 1 procs for 608 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 = -330.255296866 -330.260542143 -330.260542143 Force two-norm initial, final = 1.04157 1.48384e-07 Force max component initial, final = 0.990395 3.52504e-08 Final line search alpha, max atom move = 1 3.52504e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53145 | 0.53145 | 0.53145 | 0.0 | 78.56 Neigh | 0.042542 | 0.042542 | 0.042542 | 0.0 | 6.29 Comm | 0.018231 | 0.018231 | 0.018231 | 0.0 | 2.69 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.10 Other | | 0.08346 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1334325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334325 -330.30698 -330.30698 -237.02729 76.284296 -90.844922 -696.52123 -330.30698 0 1334400 -330.31124 -330.31124 35.612525 44.685171 22.888369 39.264036 -330.31124 0 1334500 -330.31133 -330.31133 3.0176555 6.8884118 9.0551288 -6.8905742 -330.31133 0 1334600 -330.31133 -330.31133 -0.11649857 0.02973005 -0.31458076 -0.064644982 -330.31133 0 1334700 -330.31133 -330.31133 -0.0010869998 0.020690646 0.014188974 -0.038140619 -330.31133 0 1334800 -330.31133 -330.31133 5.5507322e-05 0.00020995173 -0.00011557749 7.2147722e-05 -330.31133 0 1334900 -330.31133 -330.31133 -1.5943188e-06 -1.6579526e-06 -1.6982216e-06 -1.4267824e-06 -330.31133 0 1334953 -330.31133 -330.31133 1.2569607e-09 -1.2755479e-08 1.4852954e-09 1.5041066e-08 -330.31133 0 Loop time of 0.65955 on 1 procs for 628 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306983939 -330.311333794 -330.311333794 Force two-norm initial, final = 0.909689 3.04145e-11 Force max component initial, final = 0.8631 1.86422e-11 Final line search alpha, max atom move = 1 1.86422e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5325 | 0.5325 | 0.5325 | 0.0 | 80.74 Neigh | 0.047214 | 0.047214 | 0.047214 | 0.0 | 7.16 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.71 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.06119 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1334953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334953 -330.34215 -330.34215 -169.6691 60.037398 -69.468793 -499.5759 -330.34215 0 1335000 -330.34464 -330.34464 15.455191 51.426353 11.277288 -16.338067 -330.34464 0 1335100 -330.34471 -330.34471 7.7423917 7.5509315 7.8659474 7.8102962 -330.34471 0 1335200 -330.34471 -330.34471 -0.17565482 -0.28032016 -0.12907796 -0.11756636 -330.34471 0 1335300 -330.34471 -330.34471 -0.13593632 -0.14583506 -0.1586681 -0.10330581 -330.34471 0 1335400 -330.34471 -330.34471 -0.033255697 -0.20297044 0.062707401 0.040495944 -330.34471 0 1335500 -330.34471 -330.34471 -0.0022619624 -0.011577781 0.0031587235 0.0016331702 -330.34471 0 1335508 -330.34471 -330.34471 -0.013169157 -0.027604668 0.0010940471 -0.01299685 -330.34471 0 Loop time of 0.608579 on 1 procs for 555 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 = -330.342152294 -330.344712282 -330.344712282 Force two-norm initial, final = 0.655289 3.89503e-05 Force max component initial, final = 0.618929 3.41865e-05 Final line search alpha, max atom move = 1 3.41865e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49308 | 0.49308 | 0.49308 | 0.0 | 81.02 Neigh | 0.037121 | 0.037121 | 0.037121 | 0.0 | 6.10 Comm | 0.027988 | 0.027988 | 0.027988 | 0.0 | 4.60 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.04965 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1335508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335508 -330.35388 -330.35388 -51.67887 52.745653 -36.156985 -171.62528 -330.35388 0 1335600 -330.35438 -330.35438 2.6767556 3.4170352 8.7323997 -4.119168 -330.35438 0 1335700 -330.35438 -330.35438 0.89046247 0.49643206 1.1196111 1.0553442 -330.35438 0 1335800 -330.35438 -330.35438 -0.30314388 -1.5358223 0.3727272 0.25366344 -330.35438 0 1335900 -330.35438 -330.35438 -0.013814416 -0.014384847 -0.022444797 -0.0046136042 -330.35438 0 1336000 -330.35438 -330.35438 -1.5916959e-05 -0.00052260991 0.0017631912 -0.0012883321 -330.35438 0 1336019 -330.35438 -330.35438 4.8766702e-05 3.9393544e-05 -0.00010613155 0.00021303811 -330.35438 0 Loop time of 0.554179 on 1 procs for 511 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 = -330.353879106 -330.354384455 -330.354384455 Force two-norm initial, final = 0.239885 7.51625e-07 Force max component initial, final = 0.212595 2.63914e-07 Final line search alpha, max atom move = 1 2.63914e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45612 | 0.45612 | 0.45612 | 0.0 | 82.31 Neigh | 0.027303 | 0.027303 | 0.027303 | 0.0 | 4.93 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 2.53 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.10 Other | | 0.05611 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1336019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336019 -330.33722 -330.33722 152.26705 83.873778 10.009478 362.9179 -330.33722 0 1336100 -330.33844 -330.33844 4.0280219 -5.4106076 6.3151934 11.17948 -330.33844 0 1336200 -330.33846 -330.33846 1.7937993 1.2149497 0.31401295 3.8524352 -330.33846 0 1336300 -330.33846 -330.33846 1.3837913 2.9018236 1.2899603 -0.040410016 -330.33846 0 1336400 -330.33846 -330.33846 0.14463533 0.27564321 1.81048 -1.6522172 -330.33846 0 1336500 -330.33846 -330.33846 -0.064755764 -0.05212644 -0.066198455 -0.075942396 -330.33846 0 1336600 -330.33846 -330.33846 -0.037004033 -0.033611182 -0.048090272 -0.029310644 -330.33846 0 1336700 -330.33846 -330.33846 -0.0038624187 -0.035303696 0.0022187036 0.021497736 -330.33846 0 1336800 -330.33846 -330.33846 -1.1994165e-05 0.00028929334 -0.00026047537 -6.4800473e-05 -330.33846 0 1336900 -330.33846 -330.33846 -1.3469454e-08 -1.0245337e-08 4.2702959e-07 -4.5719262e-07 -330.33846 0 1337000 -330.33846 -330.33846 2.4808662e-08 2.2988015e-08 1.0185369e-08 4.12526e-08 -330.33846 0 1337054 -330.33846 -330.33846 4.5860943e-09 2.0394958e-08 -3.085786e-09 -3.5508894e-09 -330.33846 0 Loop time of 1.04842 on 1 procs for 1035 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 = -330.337223308 -330.338456456 -330.338456456 Force two-norm initial, final = 0.481771 2.61244e-11 Force max component initial, final = 0.449528 2.52661e-11 Final line search alpha, max atom move = 1 2.52661e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86863 | 0.86863 | 0.86863 | 0.0 | 82.85 Neigh | 0.027299 | 0.027299 | 0.027299 | 0.0 | 2.60 Comm | 0.037921 | 0.037921 | 0.037921 | 0.0 | 3.62 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.11 Other | | 0.1132 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1337054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337054 -330.29458 -330.29458 291.17325 64.287962 40.85871 768.37309 -330.29458 0 1337100 -330.29887 -330.29887 36.533483 1.0227281 69.225485 39.352237 -330.29887 0 1337200 -330.29896 -330.29896 -2.7857648 -3.1571555 -1.3238746 -3.8762644 -330.29896 0 1337300 -330.29896 -330.29896 1.407802 2.3889028 1.9985321 -0.16402889 -330.29896 0 1337400 -330.29896 -330.29896 0.067696786 0.12377541 0.039150574 0.040164379 -330.29896 0 1337500 -330.29896 -330.29896 0.0049761139 0.0055638505 0.0045669865 0.0047975045 -330.29896 0 1337600 -330.29896 -330.29896 4.9783197e-05 -1.1772139e-05 -2.0641093e-05 0.00018176282 -330.29896 0 1337605 -330.29896 -330.29896 1.7428973e-08 -2.0099756e-06 1.5005872e-05 -1.294361e-05 -330.29896 0 Loop time of 0.608278 on 1 procs for 551 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 = -330.294581433 -330.298961018 -330.298961018 Force two-norm initial, final = 0.994825 3.64288e-08 Force max component initial, final = 0.951862 1.85936e-08 Final line search alpha, max atom move = 1 1.85936e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48422 | 0.48422 | 0.48422 | 0.0 | 79.61 Neigh | 0.058643 | 0.058643 | 0.058643 | 0.0 | 9.64 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 2.61 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.10 Other | | 0.04885 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1337605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337605 -330.23534 -330.23534 341.517 4.4457805 55.365737 964.73947 -330.23534 0 1337700 -330.24183 -330.24183 -14.997125 -4.4110245 -17.470819 -23.109533 -330.24183 0 1337800 -330.24185 -330.24185 1.1238945 0.77436452 1.9211179 0.67620108 -330.24185 0 1337900 -330.24185 -330.24185 0.37275646 0.54440929 0.44720972 0.12665039 -330.24185 0 1338000 -330.24185 -330.24185 0.013305766 0.0098885885 0.010370918 0.019657791 -330.24185 0 1338100 -330.24185 -330.24185 0.00034793004 0.0003384574 0.0003385929 0.00036673982 -330.24185 0 1338200 -330.24185 -330.24185 1.6710204e-06 -2.3611612e-05 -4.6746194e-06 3.3299293e-05 -330.24185 0 1338300 -330.24185 -330.24185 -1.5752615e-07 -1.9194473e-07 -1.6860017e-07 -1.1203356e-07 -330.24185 0 1338394 -330.24185 -330.24185 1.2167187e-09 -1.3066257e-09 6.8539666e-10 4.2713852e-09 -330.24185 0 Loop time of 0.782838 on 1 procs for 789 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 = -330.235335233 -330.241847941 -330.241847941 Force two-norm initial, final = 1.24534 7.06336e-12 Force max component initial, final = 1.19537 5.29134e-12 Final line search alpha, max atom move = 1 5.29134e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63295 | 0.63295 | 0.63295 | 0.0 | 80.85 Neigh | 0.03938 | 0.03938 | 0.03938 | 0.0 | 5.03 Comm | 0.035396 | 0.035396 | 0.035396 | 0.0 | 4.52 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.12 Other | | 0.07406 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1338394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338394 -330.16695 -330.16695 354.11887 -48.365687 63.511581 1047.2107 -330.16695 0 1338400 -330.17211 -330.17211 65.778204 119.95019 -48.830564 126.21498 -330.17211 0 1338500 -330.17432 -330.17432 -9.3376076 -20.490317 1.9619288 -9.4844342 -330.17432 0 1338600 -330.17434 -330.17434 -0.14998546 0.68824387 -0.73750543 -0.40069482 -330.17434 0 1338700 -330.17434 -330.17434 0.07326418 0.055077468 -0.15182909 0.31654417 -330.17434 0 1338800 -330.17434 -330.17434 0.24175934 0.19577094 0.27170312 0.25780396 -330.17434 0 1338900 -330.17434 -330.17434 -0.0021028488 0.0064086407 -0.0066223842 -0.0060948029 -330.17434 0 1339000 -330.17434 -330.17434 2.3526988e-05 -0.00030451961 0.00019795505 0.00017714552 -330.17434 0 1339100 -330.17434 -330.17434 2.486913e-05 2.4788739e-05 2.4942142e-05 2.4876508e-05 -330.17434 0 1339200 -330.17434 -330.17434 -7.5893048e-09 -2.0230169e-09 -1.2806347e-08 -7.9385507e-09 -330.17434 0 1339242 -330.17434 -330.17434 2.5883214e-09 -8.9987677e-10 3.4981886e-09 5.1666524e-09 -330.17434 0 Loop time of 0.772003 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.166954187 -330.174337851 -330.174337851 Force two-norm initial, final = 1.35304 9.43956e-12 Force max component initial, final = 1.29787 6.40183e-12 Final line search alpha, max atom move = 1 6.40183e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62337 | 0.62337 | 0.62337 | 0.0 | 80.75 Neigh | 0.049854 | 0.049854 | 0.049854 | 0.0 | 6.46 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 3.19 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.12 Other | | 0.073 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1339242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339242 -330.09569 -330.09569 350.16387 -77.704424 69.683099 1058.5129 -330.09569 0 1339300 -330.10287 -330.10287 -5.4110907 -9.6529597 -3.1575075 -3.4228048 -330.10287 0 1339400 -330.10299 -330.10299 0.91203532 1.6173115 0.32933773 0.78945669 -330.10299 0 1339500 -330.10299 -330.10299 1.4148114 1.5607965 1.2772126 1.4064252 -330.10299 0 1339600 -330.10299 -330.10299 -8.8304695 -9.1712592 -5.5514402 -11.768709 -330.10299 0 1339700 -330.10299 -330.10299 0.0006635858 -0.056520101 0.12263465 -0.064123791 -330.10299 0 1339800 -330.10299 -330.10299 -0.0011647064 -0.016029775 0.016623392 -0.0040877363 -330.10299 0 1339900 -330.10299 -330.10299 -0.0012183802 -0.0014597075 -0.00092277665 -0.0012726565 -330.10299 0 1339928 -330.10299 -330.10299 -0.0022320651 -0.0026000931 -0.0024867844 -0.0016093178 -330.10299 0 Loop time of 0.642774 on 1 procs for 686 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 = -330.095694232 -330.10298927 -330.10298927 Force two-norm initial, final = 1.36926 5.64604e-06 Force max component initial, final = 1.3122 3.22488e-06 Final line search alpha, max atom move = 1 3.22488e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52458 | 0.52458 | 0.52458 | 0.0 | 81.61 Neigh | 0.035632 | 0.035632 | 0.035632 | 0.0 | 5.54 Comm | 0.020229 | 0.020229 | 0.020229 | 0.0 | 3.15 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.06139 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1339928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339928 -330.02663 -330.02663 337.91182 -80.999556 75.074432 1019.6606 -330.02663 0 1340000 -330.03313 -330.03313 -3.4937993 -3.8763807 -6.8632164 0.25819923 -330.03313 0 1340100 -330.0332 -330.0332 1.2712396 0.94256651 -0.49229611 3.3634485 -330.0332 0 1340200 -330.0332 -330.0332 0.25252666 0.3159343 0.18797491 0.25367076 -330.0332 0 1340300 -330.0332 -330.0332 0.0016595001 -0.041869253 0.060900777 -0.014053024 -330.0332 0 1340400 -330.0332 -330.0332 2.0650069e-05 0.00042202587 -0.00026736089 -9.2714778e-05 -330.0332 0 1340500 -330.0332 -330.0332 -1.5874897e-05 -1.4933226e-05 -1.600338e-05 -1.6688084e-05 -330.0332 0 1340600 -330.0332 -330.0332 -1.2736327e-07 -5.4309009e-07 1.3476391e-07 2.6236385e-08 -330.0332 0 1340700 -330.0332 -330.0332 8.7852268e-08 6.1918647e-08 1.4744453e-07 5.4193624e-08 -330.0332 0 1340704 -330.0332 -330.0332 5.3719039e-09 -1.7292765e-08 1.3556301e-08 1.9852176e-08 -330.0332 0 Loop time of 0.78095 on 1 procs for 776 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 = -330.026628606 -330.033197975 -330.033197975 Force two-norm initial, final = 1.3191 3.75874e-11 Force max component initial, final = 1.26435 2.46116e-11 Final line search alpha, max atom move = 1 2.46116e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62007 | 0.62007 | 0.62007 | 0.0 | 79.40 Neigh | 0.050779 | 0.050779 | 0.050779 | 0.0 | 6.50 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 2.73 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.11 Other | | 0.0878 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1340704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340704 -329.96363 -329.96363 317.58549 -66.517728 78.345891 940.9283 -329.96363 0 1340800 -329.96907 -329.96907 1.6165662 3.9797538 1.9328634 -1.0629184 -329.96907 0 1340900 -329.96908 -329.96908 -2.1473236 -0.31120807 -4.8141979 -1.3165647 -329.96908 0 1341000 -329.96909 -329.96909 -1.6035354 -2.8442546 -0.63369748 -1.3326541 -329.96909 0 1341100 -329.96909 -329.96909 -0.10457109 -0.72004304 1.4167542 -1.0104244 -329.96909 0 1341200 -329.96909 -329.96909 0.0033221447 0.025359446 -0.10648433 0.09109132 -329.96909 0 1341300 -329.96909 -329.96909 0.035220925 0.033587567 0.043551974 0.028523233 -329.96909 0 1341400 -329.96909 -329.96909 -0.018416681 -0.036291687 -0.013563547 -0.0053948073 -329.96909 0 1341500 -329.96909 -329.96909 -1.2148755e-05 1.981927e-05 -5.516699e-05 -1.0985447e-06 -329.96909 0 1341600 -329.96909 -329.96909 -7.2567677e-09 -2.6166754e-08 -5.0903664e-08 5.5300115e-08 -329.96909 0 1341659 -329.96909 -329.96909 3.0289749e-10 -1.6915441e-10 -3.8461527e-09 4.9239996e-09 -329.96909 0 Loop time of 0.812724 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963633941 -329.969090446 -329.969090446 Force two-norm initial, final = 1.21629 1.00974e-11 Force max component initial, final = 1.16702 6.1063e-12 Final line search alpha, max atom move = 1 6.1063e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67784 | 0.67784 | 0.67784 | 0.0 | 83.40 Neigh | 0.031593 | 0.031593 | 0.031593 | 0.0 | 3.89 Comm | 0.024797 | 0.024797 | 0.024797 | 0.0 | 3.05 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.12 Other | | 0.07735 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1341659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341659 -329.9092 -329.9092 283.24596 -53.184431 75.347681 827.57464 -329.9092 0 1341700 -329.91321 -329.91321 -43.409387 -15.565221 -8.2329654 -106.42997 -329.91321 0 1341800 -329.91334 -329.91334 -2.6256661 -5.4685513 -3.6189207 1.2104738 -329.91334 0 1341900 -329.91334 -329.91334 -1.5207089 -0.45994846 -2.6156391 -1.486539 -329.91334 0 1342000 -329.91334 -329.91334 -0.51976219 -0.28819061 -0.64979086 -0.62130509 -329.91334 0 1342100 -329.91334 -329.91334 0.073943168 0.067278804 0.10981797 0.044732731 -329.91334 0 1342200 -329.91334 -329.91334 -0.0021123211 0.0092778319 -0.0033862536 -0.012228542 -329.91334 0 1342300 -329.91334 -329.91334 1.8102259e-06 -0.0021967286 0.0012154623 0.00098669705 -329.91334 0 1342400 -329.91334 -329.91334 6.9011706e-08 2.2264829e-06 3.3089512e-06 -5.328399e-06 -329.91334 0 1342488 -329.91334 -329.91334 -1.9226961e-08 6.416741e-09 -3.8595072e-08 -2.5502551e-08 -329.91334 0 Loop time of 0.700267 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.909203029 -329.913342683 -329.913342683 Force two-norm initial, final = 1.06912 6.22513e-11 Force max component initial, final = 1.02669 4.78911e-11 Final line search alpha, max atom move = 1 4.78911e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58047 | 0.58047 | 0.58047 | 0.0 | 82.89 Neigh | 0.029708 | 0.029708 | 0.029708 | 0.0 | 4.24 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 3.11 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.13 Other | | 0.06724 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1342488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342488 -329.86434 -329.86434 234.50013 -48.773521 64.637644 687.63626 -329.86434 0 1342500 -329.86681 -329.86681 -11.02033 -3.3237509 4.4820089 -34.219249 -329.86681 0 1342600 -329.86715 -329.86715 -0.33084198 -2.6077936 -0.13077698 1.7460446 -329.86715 0 1342700 -329.86716 -329.86716 0.063754027 -0.56315789 0.56204413 0.19237584 -329.86716 0 1342800 -329.86716 -329.86716 0.31650585 0.4958941 0.80741192 -0.35378847 -329.86716 0 1342900 -329.86716 -329.86716 0.00069495871 -0.011521664 0.011158945 0.0024475948 -329.86716 0 1343000 -329.86716 -329.86716 0.00020894399 0.00043281847 0.00077215915 -0.00057814564 -329.86716 0 1343019 -329.86716 -329.86716 -1.0993141e-05 -0.00026602725 0.00021934978 1.3698045e-05 -329.86716 0 Loop time of 0.48179 on 1 procs for 531 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 = -329.864341392 -329.867158994 -329.867158994 Force two-norm initial, final = 0.888252 4.61452e-07 Force max component initial, final = 0.853279 3.30209e-07 Final line search alpha, max atom move = 1 3.30209e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38675 | 0.38675 | 0.38675 | 0.0 | 80.27 Neigh | 0.033968 | 0.033968 | 0.033968 | 0.0 | 7.05 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 3.20 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.12 Other | | 0.04498 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 81 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 : 1343019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343019 -329.82926 -329.82926 182.27537 -37.595316 49.964646 534.45677 -329.82926 0 1343100 -329.83093 -329.83093 -3.41204 -5.1160218 -2.0970958 -3.0230024 -329.83093 0 1343200 -329.83095 -329.83095 -1.1332431 -1.4515903 -1.1837539 -0.76438526 -329.83095 0 1343300 -329.83095 -329.83095 0.11788279 0.095971279 0.5687698 -0.31109271 -329.83095 0 1343400 -329.83095 -329.83095 -0.036166649 -0.036714261 -0.02532287 -0.046462816 -329.83095 0 1343442 -329.83095 -329.83095 0.0014244364 -0.0060467673 -0.0017429603 0.012063037 -329.83095 0 Loop time of 0.390644 on 1 procs for 423 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 = -329.829259695 -329.830946991 -329.830946991 Force two-norm initial, final = 0.689867 2.53333e-05 Force max component initial, final = 0.663331 1.49709e-05 Final line search alpha, max atom move = 1 1.49709e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31038 | 0.31038 | 0.31038 | 0.0 | 79.45 Neigh | 0.033838 | 0.033838 | 0.033838 | 0.0 | 8.66 Comm | 0.012325 | 0.012325 | 0.012325 | 0.0 | 3.16 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.10 Other | | 0.03361 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 1343442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343442 -329.80435 -329.80435 133.44968 -11.213475 34.79619 376.76634 -329.80435 0 1343500 -329.80516 -329.80516 7.7377001 14.366333 0.8873325 7.9594348 -329.80516 0 1343600 -329.80519 -329.80519 0.48274406 -0.8035865 1.9726384 0.27918023 -329.80519 0 1343700 -329.80519 -329.80519 0.0071441948 -0.0375827 0.077267286 -0.018252002 -329.80519 0 1343800 -329.80519 -329.80519 -0.10944276 -0.20108716 -0.076292759 -0.050948378 -329.80519 0 1343900 -329.80519 -329.80519 -0.0018680995 -0.01416888 -0.024767538 0.033332119 -329.80519 0 1344000 -329.80519 -329.80519 -0.0038247768 -0.0053013234 -0.004310129 -0.0018628779 -329.80519 0 1344100 -329.80519 -329.80519 2.8506985e-06 3.4050797e-05 2.5273676e-05 -5.0772377e-05 -329.80519 0 1344128 -329.80519 -329.80519 -6.1736373e-09 -3.3293373e-06 6.2502481e-06 -2.9394317e-06 -329.80519 0 Loop time of 0.555829 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.804349082 -329.805186242 -329.805186242 Force two-norm initial, final = 0.485107 1.23683e-08 Force max component initial, final = 0.467689 7.75951e-09 Final line search alpha, max atom move = 1 7.75951e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46678 | 0.46678 | 0.46678 | 0.0 | 83.98 Neigh | 0.018476 | 0.018476 | 0.018476 | 0.0 | 3.32 Comm | 0.016914 | 0.016914 | 0.016914 | 0.0 | 3.04 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.11 Other | | 0.05289 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344128 -329.79036 -329.79036 81.2208 10.404262 19.894985 213.36315 -329.79036 0 1344200 -329.79063 -329.79063 0.25522055 -0.12033615 -3.5465889 4.4325867 -329.79063 0 1344300 -329.79063 -329.79063 -0.3938852 -0.36574643 -0.566789 -0.24912015 -329.79063 0 1344400 -329.79063 -329.79063 -0.15279325 -0.2865244 -0.099100521 -0.072754836 -329.79063 0 1344500 -329.79063 -329.79063 0.10764798 0.092347847 0.077555336 0.15304075 -329.79063 0 1344600 -329.79063 -329.79063 0.0054450439 0.0027520981 0.0058896871 0.0076933463 -329.79063 0 1344700 -329.79063 -329.79063 0.00028530861 0.00014409636 0.00020205342 0.00050977605 -329.79063 0 1344800 -329.79063 -329.79063 0.00017750412 4.806061e-05 -8.6833613e-05 0.00057128535 -329.79063 0 1344900 -329.79063 -329.79063 -4.9732577e-07 2.7261545e-06 -8.7620878e-10 -4.2172556e-06 -329.79063 0 1344963 -329.79063 -329.79063 2.4795608e-08 4.5327169e-08 3.8755676e-08 -9.696021e-09 -329.79063 0 Loop time of 0.701068 on 1 procs for 835 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.790360862 -329.790634373 -329.790634373 Force two-norm initial, final = 0.274886 8.31066e-11 Force max component initial, final = 0.264884 5.62764e-11 Final line search alpha, max atom move = 1 5.62764e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5957 | 0.5957 | 0.5957 | 0.0 | 84.97 Neigh | 0.01427 | 0.01427 | 0.01427 | 0.0 | 2.04 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 3.02 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.12 Other | | 0.06891 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344963 -329.78784 -329.78784 17.25466 4.7122488 4.7410125 42.310718 -329.78784 0 1345000 -329.78786 -329.78786 -2.3444319 -2.1393205 -3.2606201 -1.6333553 -329.78786 0 1345100 -329.78786 -329.78786 -0.61581919 0.54925158 -0.85947757 -1.5372316 -329.78786 0 1345200 -329.78786 -329.78786 -0.96019411 -1.1186768 -1.3580097 -0.40389587 -329.78786 0 1345300 -329.78786 -329.78786 -0.21473465 -0.31938706 0.17681578 -0.50163267 -329.78786 0 1345400 -329.78786 -329.78786 -0.0089858677 -0.075643691 -0.038527601 0.08721369 -329.78786 0 1345500 -329.78786 -329.78786 -0.00082237627 -0.00063881114 -0.00083428843 -0.00099402924 -329.78786 0 1345600 -329.78786 -329.78786 -2.4212053e-07 -1.3552056e-06 2.0400756e-06 -1.4112316e-06 -329.78786 0 1345683 -329.78786 -329.78786 -1.7667643e-08 -1.1567014e-07 1.0362e-07 -4.095279e-08 -329.78786 0 Loop time of 0.595223 on 1 procs for 720 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 = -329.787842161 -329.787864881 -329.787864881 Force two-norm initial, final = 0.0565141 2.34263e-10 Force max component initial, final = 0.0525313 1.43614e-10 Final line search alpha, max atom move = 1 1.43614e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51097 | 0.51097 | 0.51097 | 0.0 | 85.85 Neigh | 0.0073662 | 0.0073662 | 0.0073662 | 0.0 | 1.24 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 2.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.13 Other | | 0.05845 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 16 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 : 1345683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345683 -329.79679 -329.79679 -48.775051 -9.1404707 -10.334427 -126.85026 -329.79679 0 1345700 -329.7969 -329.7969 -5.1184599 -9.6473954 -15.044408 9.3364238 -329.7969 0 1345800 -329.79691 -329.79691 -0.53387312 -0.74403812 -0.98848941 0.13090816 -329.79691 0 1345900 -329.79691 -329.79691 -0.44584426 -0.49164719 -0.72480993 -0.12107566 -329.79691 0 1346000 -329.79691 -329.79691 -0.28283539 -0.52316546 -0.25857255 -0.06676817 -329.79691 0 1346100 -329.79691 -329.79691 0.010600959 -0.046220275 0.21240636 -0.13438321 -329.79691 0 1346200 -329.79691 -329.79691 0.0016211859 0.0083208806 -0.011070165 0.0076128422 -329.79691 0 1346300 -329.79691 -329.79691 0.023608969 0.036651242 0.028679937 0.0054957269 -329.79691 0 1346400 -329.79691 -329.79691 -0.00093716962 -0.0010989615 -0.00096150006 -0.00075104728 -329.79691 0 1346450 -329.79691 -329.79691 0.00093672102 0.0010418528 0.00089534301 0.00087296728 -329.79691 0 Loop time of 0.63223 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796786326 -329.796909373 -329.796909373 Force two-norm initial, final = 0.165097 2.08432e-06 Force max component initial, final = 0.157495 1.29349e-06 Final line search alpha, max atom move = 1 1.29349e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53773 | 0.53773 | 0.53773 | 0.0 | 85.05 Neigh | 0.012353 | 0.012353 | 0.012353 | 0.0 | 1.95 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 3.01 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.13 Other | | 0.06217 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1346450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346450 -329.8167 -329.8167 -102.29158 0.74058385 -24.650864 -282.96447 -329.8167 0 1346500 -329.81723 -329.81723 -1.1628155 -0.5555499 0.92092299 -3.8538196 -329.81723 0 1346600 -329.81724 -329.81724 0.0069914651 1.0437565 -0.82675666 -0.19602549 -329.81724 0 1346700 -329.81724 -329.81724 -0.020455712 0.029446797 0.054714204 -0.14552814 -329.81724 0 1346784 -329.81724 -329.81724 0.012004555 0.014854351 0.01840606 0.0027532537 -329.81724 0 Loop time of 0.277343 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 = -329.816702639 -329.81724054 -329.81724054 Force two-norm initial, final = 0.36535 3.72174e-05 Force max component initial, final = 0.351307 2.28494e-05 Final line search alpha, max atom move = 1 2.28494e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22732 | 0.22732 | 0.22732 | 0.0 | 81.96 Neigh | 0.015485 | 0.015485 | 0.015485 | 0.0 | 5.58 Comm | 0.0086088 | 0.0086088 | 0.0086088 | 0.0 | 3.10 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.12 Other | | 0.02555 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1346784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346784 -329.84683 -329.84683 -147.45759 24.659796 -38.684094 -428.34847 -329.84683 0 1346800 -329.84793 -329.84793 17.414747 26.051333 26.197061 -0.0041538136 -329.84793 0 1346900 -329.84804 -329.84804 1.6429792 3.4098452 1.2988281 0.2202641 -329.84804 0 1347000 -329.84804 -329.84804 0.73607478 1.9515988 -0.024755238 0.2813808 -329.84804 0 1347100 -329.84805 -329.84805 0.55793765 1.1380382 0.11995448 0.41582029 -329.84805 0 1347200 -329.84805 -329.84805 0.330312 -0.11625267 0.68413457 0.4230541 -329.84805 0 1347300 -329.84805 -329.84805 0.029033137 0.045121429 0.024411331 0.017566651 -329.84805 0 1347400 -329.84805 -329.84805 0.01023624 0.025417953 0.00086476758 0.0044260002 -329.84805 0 1347500 -329.84805 -329.84805 0.0017016088 -0.0039916096 -0.0013728458 0.010469282 -329.84805 0 1347600 -329.84805 -329.84805 2.0569168e-05 0.00012577829 7.1303631e-05 -0.00013537441 -329.84805 0 1347700 -329.84805 -329.84805 3.3365006e-09 1.4974906e-07 -5.1565969e-08 -8.817359e-08 -329.84805 0 1347730 -329.84805 -329.84805 1.9529571e-08 1.1640539e-08 1.9091244e-08 2.7856932e-08 -329.84805 0 Loop time of 0.769974 on 1 procs for 946 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.846826795 -329.848047301 -329.848047301 Force two-norm initial, final = 0.553326 4.50707e-11 Force max component initial, final = 0.531756 3.45835e-11 Final line search alpha, max atom move = 1 3.45835e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63989 | 0.63989 | 0.63989 | 0.0 | 83.10 Neigh | 0.032446 | 0.032446 | 0.032446 | 0.0 | 4.21 Comm | 0.023733 | 0.023733 | 0.023733 | 0.0 | 3.08 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.12 Other | | 0.07274 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1347730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347730 -329.88665 -329.88665 -195.44484 36.404284 -52.582591 -570.1562 -329.88665 0 1347800 -329.88879 -329.88879 6.0392971 -3.8090161 5.0230431 16.903864 -329.88879 0 1347900 -329.88883 -329.88883 0.09546568 -0.58697165 0.83633236 0.037036336 -329.88883 0 1348000 -329.88883 -329.88883 0.21426219 0.12515476 0.15539405 0.36223775 -329.88883 0 1348100 -329.88883 -329.88883 0.0019775541 -0.018820872 0.024244516 0.00050901817 -329.88883 0 1348197 -329.88883 -329.88883 -8.4685502e-05 -0.00056548406 0.00035316861 -4.174105e-05 -329.88883 0 Loop time of 0.409107 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.886648008 -329.888828676 -329.888828676 Force two-norm initial, final = 0.736317 8.32369e-07 Force max component initial, final = 0.707705 7.01724e-07 Final line search alpha, max atom move = 1 7.01724e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32633 | 0.32633 | 0.32633 | 0.0 | 79.77 Neigh | 0.030962 | 0.030962 | 0.030962 | 0.0 | 7.57 Comm | 0.013153 | 0.013153 | 0.013153 | 0.0 | 3.21 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.25 Other | | 0.03757 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1348197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348197 -329.93616 -329.93616 -245.64047 33.823417 -64.163908 -706.58091 -329.93616 0 1348200 -329.93662 -329.93662 264.05182 38.416643 168.46372 585.27511 -329.93662 0 1348300 -329.93955 -329.93955 2.6220224 -4.1950708 12.309136 -0.24799781 -329.93955 0 1348400 -329.93956 -329.93956 -0.42352912 -0.45668367 -0.60792122 -0.20598246 -329.93956 0 1348500 -329.93956 -329.93956 -0.83378749 0.10472082 -0.91109842 -1.6949849 -329.93956 0 1348600 -329.93956 -329.93956 0.56271867 0.57082955 0.52202866 0.59529778 -329.93956 0 1348700 -329.93956 -329.93956 0.0014330655 -0.0028725797 -0.00070810154 0.0078798779 -329.93956 0 1348798 -329.93956 -329.93956 -0.022412623 -0.022919767 -0.023548615 -0.020769488 -329.93956 0 Loop time of 0.493528 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 = -329.93615903 -329.939559002 -329.939559002 Force two-norm initial, final = 0.911093 4.85226e-05 Force max component initial, final = 0.876887 2.92182e-05 Final line search alpha, max atom move = 1 2.92182e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40262 | 0.40262 | 0.40262 | 0.0 | 81.58 Neigh | 0.028504 | 0.028504 | 0.028504 | 0.0 | 5.78 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 3.16 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.13 Other | | 0.04603 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1348798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348798 -329.99525 -329.99525 -285.44835 36.678713 -69.461168 -823.56259 -329.99525 0 1348800 -329.99566 -329.99566 -63.302553 -99.051348 -106.21142 15.355104 -329.99566 0 1348900 -329.99995 -329.99995 4.5683149 -3.2061956 1.519241 15.391899 -329.99995 0 1349000 -329.99997 -329.99997 0.65357671 2.0027138 1.3236473 -1.365631 -329.99997 0 1349100 -329.99997 -329.99997 1.7379909 1.6248405 1.9720385 1.6170936 -329.99997 0 1349200 -329.99997 -329.99997 -0.063490518 -0.053382492 -0.071758284 -0.065330778 -329.99997 0 1349300 -329.99997 -329.99997 -0.021085529 -0.0098906427 -0.03303641 -0.020329535 -329.99997 0 1349362 -329.99997 -329.99997 -0.0017846437 -0.0052642874 -0.0018884013 0.0017987575 -329.99997 0 Loop time of 0.494356 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 = -329.99524603 -329.99996704 -329.99996704 Force two-norm initial, final = 1.06091 9.05039e-06 Force max component initial, final = 1.02184 6.52907e-06 Final line search alpha, max atom move = 1 6.52907e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39687 | 0.39687 | 0.39687 | 0.0 | 80.28 Neigh | 0.034726 | 0.034726 | 0.034726 | 0.0 | 7.02 Comm | 0.016003 | 0.016003 | 0.016003 | 0.0 | 3.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.12 Other | | 0.04603 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1349362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349362 -330.06257 -330.06257 -305.75218 52.647177 -67.331775 -902.57193 -330.06257 0 1349400 -330.06819 -330.06819 -43.407521 -21.955276 -67.181964 -41.085324 -330.06819 0 1349500 -330.06843 -330.06843 11.733452 9.3513728 14.478161 11.370823 -330.06843 0 1349600 -330.06844 -330.06844 0.17652847 1.1124139 -0.14993249 -0.43289601 -330.06844 0 1349700 -330.06844 -330.06844 -0.20928799 -0.29949277 -0.044121967 -0.28424924 -330.06844 0 1349729 -330.06844 -330.06844 0.0056573309 0.0047602577 0.0067366058 0.0054751292 -330.06844 0 Loop time of 0.315622 on 1 procs for 367 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 = -330.062569588 -330.068438654 -330.068438654 Force two-norm initial, final = 1.16303 3.38102e-05 Force max component initial, final = 1.11958 8.35413e-06 Final line search alpha, max atom move = 1 8.35413e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24591 | 0.24591 | 0.24591 | 0.0 | 77.91 Neigh | 0.030933 | 0.030933 | 0.030933 | 0.0 | 9.80 Comm | 0.010525 | 0.010525 | 0.010525 | 0.0 | 3.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.12 Other | | 0.0278 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349729 -330.13489 -330.13489 -309.00391 66.226589 -61.898496 -931.33982 -330.13489 0 1349800 -330.14142 -330.14142 2.2871108 -23.837589 5.89919 24.799731 -330.14142 0 1349900 -330.14147 -330.14147 -2.8651342 -3.1971799 0.074419008 -5.4726418 -330.14147 0 1350000 -330.14148 -330.14148 -0.081137413 0.28947643 -1.6093329 1.0764442 -330.14148 0 1350100 -330.14148 -330.14148 0.29169672 0.27465433 0.2849055 0.31553032 -330.14148 0 1350200 -330.14148 -330.14148 -0.020032595 -0.044188293 -0.012864728 -0.0030447637 -330.14148 0 1350300 -330.14148 -330.14148 -0.0010094707 0.00024128618 -0.0026638063 -0.00060589195 -330.14148 0 1350400 -330.14148 -330.14148 -5.6343168e-06 1.5336767e-05 -2.8169782e-05 -4.0699359e-06 -330.14148 0 1350500 -330.14148 -330.14148 -2.6224632e-08 -3.6447872e-08 -3.6659033e-08 -5.5669909e-09 -330.14148 0 1350504 -330.14148 -330.14148 -4.3448962e-09 -7.5389027e-08 1.9002066e-08 4.3352273e-08 -330.14148 0 Loop time of 0.666676 on 1 procs for 775 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 = -330.134886641 -330.141475574 -330.141475574 Force two-norm initial, final = 1.2018 1.18212e-10 Force max component initial, final = 1.15495 9.3442e-11 Final line search alpha, max atom move = 1 9.3442e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54479 | 0.54479 | 0.54479 | 0.0 | 81.72 Neigh | 0.035869 | 0.035869 | 0.035869 | 0.0 | 5.38 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 3.19 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.12 Other | | 0.06385 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1350504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350504 -330.20713 -330.20713 -299.87114 62.35624 -56.559341 -905.41032 -330.20713 0 1350600 -330.21376 -330.21376 2.6487527 -7.2230628 33.041806 -17.872485 -330.21376 0 1350700 -330.21382 -330.21382 0.42773034 0.60958195 0.52951223 0.14409684 -330.21382 0 1350800 -330.21382 -330.21382 0.41977516 0.29518288 0.46397633 0.50016627 -330.21382 0 1350900 -330.21382 -330.21382 -0.17773901 -0.60099965 0.043499632 0.024282974 -330.21382 0 1351000 -330.21382 -330.21382 -0.053804912 0.036683293 0.016981112 -0.21507914 -330.21382 0 1351100 -330.21382 -330.21382 -0.07891189 -0.042642028 -0.23181974 0.037726095 -330.21382 0 1351200 -330.21382 -330.21382 -0.076565776 -0.15838951 0.035912897 -0.10722071 -330.21382 0 1351300 -330.21382 -330.21382 -0.00022973244 0.0001807806 -0.00038991268 -0.00048006525 -330.21382 0 1351308 -330.21382 -330.21382 -0.000174737 0.0018642243 -0.0015319295 -0.00085650586 -330.21382 0 Loop time of 0.678009 on 1 procs for 804 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 = -330.207130777 -330.213815762 -330.213815762 Force two-norm initial, final = 1.16995 3.39806e-06 Force max component initial, final = 1.12249 2.30999e-06 Final line search alpha, max atom move = 1 2.30999e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55252 | 0.55252 | 0.55252 | 0.0 | 81.49 Neigh | 0.039559 | 0.039559 | 0.039559 | 0.0 | 5.83 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 3.15 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.12 Other | | 0.06358 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351308 -330.27278 -330.27278 -277.5758 37.786728 -51.481539 -819.03259 -330.27278 0 1351400 -330.27873 -330.27873 -1.6586462 4.5863297 -5.6765886 -3.8856797 -330.27873 0 1351500 -330.27875 -330.27875 2.3153633 1.0491184 1.588904 4.3080673 -330.27875 0 1351600 -330.27875 -330.27875 0.071445775 1.2018272 -0.9847873 -0.0027025721 -330.27875 0 1351700 -330.27875 -330.27875 0.00083915501 0.021765213 -0.0028669801 -0.016380768 -330.27875 0 1351800 -330.27875 -330.27875 0.00049673446 0.00011117386 0.0017092067 -0.00033017723 -330.27875 0 1351900 -330.27875 -330.27875 6.1371603e-06 -1.6536285e-05 -2.1623969e-06 3.7110163e-05 -330.27875 0 1352000 -330.27875 -330.27875 -3.3801633e-06 -3.7724257e-06 -3.707852e-06 -2.6602122e-06 -330.27875 0 1352100 -330.27875 -330.27875 -4.213668e-08 -4.7836388e-08 -1.0020543e-09 -7.7571596e-08 -330.27875 0 1352102 -330.27875 -330.27875 -7.367283e-09 -9.0447791e-09 -6.7163306e-09 -6.3407394e-09 -330.27875 0 Loop time of 0.672911 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272783196 -330.278752982 -330.278752982 Force two-norm initial, final = 1.05901 1.86095e-11 Force max component initial, final = 1.01515 1.1205e-11 Final line search alpha, max atom move = 1 1.1205e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54809 | 0.54809 | 0.54809 | 0.0 | 81.45 Neigh | 0.039156 | 0.039156 | 0.039156 | 0.0 | 5.82 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 3.19 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.12 Other | | 0.06329 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352102 -330.32442 -330.32442 -231.95499 0.34928605 -43.726539 -652.48771 -330.32442 0 1352200 -330.32865 -330.32865 21.956207 -4.2226045 36.308636 33.782588 -330.32865 0 1352300 -330.32867 -330.32867 -0.057749761 -0.35605819 0.33868781 -0.1558789 -330.32867 0 1352400 -330.32867 -330.32867 -0.025386989 0.0029161915 -0.23172296 0.1526458 -330.32867 0 1352500 -330.32867 -330.32867 0.0036937205 0.11172815 -0.08962853 -0.011018459 -330.32867 0 1352600 -330.32867 -330.32867 0.10901413 0.23610538 0.21382975 -0.12289275 -330.32867 0 1352700 -330.32867 -330.32867 -0.0050289763 -0.13114401 -0.12796068 0.24401776 -330.32867 0 1352800 -330.32867 -330.32867 -0.021574631 -0.023806294 -0.013616282 -0.027301317 -330.32867 0 1352900 -330.32867 -330.32867 -0.00010312622 -0.0020603217 0.0038007606 -0.0020498176 -330.32867 0 1353000 -330.32867 -330.32867 4.6330944e-07 -2.6714856e-05 2.0097317e-05 8.0074673e-06 -330.32867 0 1353052 -330.32867 -330.32867 9.8815194e-08 1.0031588e-06 -1.1840906e-08 -6.9487228e-07 -330.32867 0 Loop time of 0.870545 on 1 procs for 950 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 = -330.324418561 -330.328673001 -330.328673001 Force two-norm initial, final = 0.844571 1.04927e-08 Force max component initial, final = 0.808534 2.75414e-09 Final line search alpha, max atom move = 1 2.75414e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7227 | 0.7227 | 0.7227 | 0.0 | 83.02 Neigh | 0.038962 | 0.038962 | 0.038962 | 0.0 | 4.48 Comm | 0.02423 | 0.02423 | 0.02423 | 0.0 | 2.78 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.11 Other | | 0.08352 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353052 -330.35487 -330.35487 -143.91119 -30.082568 -27.238286 -374.41271 -330.35487 0 1353100 -330.3565 -330.3565 13.279362 20.293871 -26.882952 46.427167 -330.3565 0 1353200 -330.35656 -330.35656 -2.0862522 -8.5010672 1.3952653 0.84704537 -330.35656 0 1353300 -330.35657 -330.35657 0.73169786 0.7435952 -2.1271009 3.5785993 -330.35657 0 1353400 -330.35657 -330.35657 -0.01734416 -0.82111408 0.45775049 0.31133111 -330.35657 0 1353500 -330.35657 -330.35657 -0.054147632 0.061480719 -0.26989202 0.045968411 -330.35657 0 1353600 -330.35657 -330.35657 -0.060648005 -0.03928839 -0.055661068 -0.086994557 -330.35657 0 1353700 -330.35657 -330.35657 -0.14654655 -0.22770156 -0.114045 -0.097893104 -330.35657 0 1353800 -330.35657 -330.35657 0.0024425042 -0.001006484 -0.0043399748 0.012673971 -330.35657 0 1353900 -330.35657 -330.35657 0.00026512188 0.00090361157 -0.0010441935 0.00093594757 -330.35657 0 1354000 -330.35657 -330.35657 3.8871595e-05 0.00012482195 -8.3367245e-05 7.5160078e-05 -330.35657 0 1354100 -330.35657 -330.35657 6.3313901e-07 5.1084325e-07 1.1123506e-06 2.7622315e-07 -330.35657 0 1354185 -330.35657 -330.35657 2.1664424e-09 -2.4433564e-08 -7.4314899e-09 3.8364381e-08 -330.35657 0 Loop time of 0.972141 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354870463 -330.356569984 -330.356569984 Force two-norm initial, final = 0.488244 6.00005e-11 Force max component initial, final = 0.463858 4.75345e-11 Final line search alpha, max atom move = 1 4.75345e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80064 | 0.80064 | 0.80064 | 0.0 | 82.36 Neigh | 0.04332 | 0.04332 | 0.04332 | 0.0 | 4.46 Comm | 0.030497 | 0.030497 | 0.030497 | 0.0 | 3.14 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.13 Other | | 0.09623 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1354185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354185 -330.35895 -330.35895 16.830232 -23.638141 10.534749 63.594089 -330.35895 0 1354200 -330.35916 -330.35916 41.647773 60.655092 19.543976 44.744251 -330.35916 0 1354300 -330.35919 -330.35919 2.3772157 2.1253214 2.2937656 2.7125599 -330.35919 0 1354400 -330.3592 -330.3592 -0.067832862 -0.4280292 0.45292551 -0.2283949 -330.3592 0 1354500 -330.3592 -330.3592 0.5215284 0.0055120225 0.8677015 0.69137169 -330.3592 0 1354600 -330.3592 -330.3592 -0.018081607 0.0023704554 0.0019153623 -0.058530639 -330.3592 0 1354700 -330.3592 -330.3592 -0.039651063 -0.066816271 -0.027112159 -0.025024758 -330.3592 0 1354800 -330.3592 -330.3592 -0.00023493255 -0.00017295794 -0.00089542593 0.00036358623 -330.3592 0 1354818 -330.3592 -330.3592 -0.00056559963 -0.0029396085 0.0035208819 -0.0022780723 -330.3592 0 Loop time of 0.506776 on 1 procs for 633 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358946056 -330.359196179 -330.359196179 Force two-norm initial, final = 0.10383 6.47652e-06 Force max component initial, final = 0.0787747 4.36134e-06 Final line search alpha, max atom move = 1 4.36134e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43058 | 0.43058 | 0.43058 | 0.0 | 84.96 Neigh | 0.011152 | 0.011152 | 0.011152 | 0.0 | 2.20 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 2.99 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.04912 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 29 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 : 1354818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354818 -330.33497 -330.33497 189.26337 -17.754121 61.620049 523.92418 -330.33497 0 1354900 -330.33715 -330.33715 -0.973385 -1.2489115 -1.1818512 -0.48939225 -330.33715 0 1355000 -330.33716 -330.33716 0.87294565 1.8271089 -0.32674258 1.1184706 -330.33716 0 1355100 -330.33716 -330.33716 0.84390546 1.0748778 -0.17761487 1.6344535 -330.33716 0 1355200 -330.33716 -330.33716 0.076928824 0.10296381 0.10524474 0.022577916 -330.33716 0 1355300 -330.33716 -330.33716 -0.0082010748 -0.006756568 0.024032533 -0.041879189 -330.33716 0 1355400 -330.33716 -330.33716 -0.16919643 -0.22127963 -0.22119421 -0.065115455 -330.33716 0 1355500 -330.33716 -330.33716 0.12486776 0.19858724 0.25678954 -0.080773493 -330.33716 0 1355600 -330.33716 -330.33716 0.00074593426 0.00078609536 -0.001835462 0.0032871694 -330.33716 0 1355698 -330.33716 -330.33716 9.0611263e-05 2.4726025e-05 0.00059813794 -0.00035103018 -330.33716 0 Loop time of 0.811453 on 1 procs for 880 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 = -330.334970992 -330.337160249 -330.337160249 Force two-norm initial, final = 0.680624 1.45122e-06 Force max component initial, final = 0.648997 7.41008e-07 Final line search alpha, max atom move = 1 7.41008e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67507 | 0.67507 | 0.67507 | 0.0 | 83.19 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 3.64 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 3.09 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.12 Other | | 0.0806 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1355698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355698 -330.29066 -330.29066 270.49263 -51.085231 94.013468 768.54965 -330.29066 0 1355700 -330.29104 -330.29104 -15.189254 26.130738 35.881261 -107.57976 -330.29104 0 1355800 -330.29498 -330.29498 2.0069651 1.0672902 -0.92442045 5.8780256 -330.29498 0 1355900 -330.29499 -330.29499 -0.84595507 -1.4497048 -0.43752161 -0.65063878 -330.29499 0 1356000 -330.29499 -330.29499 -0.53648136 -0.80676072 -1.0166812 0.21399789 -330.29499 0 1356100 -330.29499 -330.29499 -0.38935395 -0.3268062 -0.70291811 -0.13833754 -330.29499 0 1356200 -330.29499 -330.29499 -0.00068389291 -0.0012468272 0.0024098719 -0.0032147235 -330.29499 0 1356300 -330.29499 -330.29499 -0.00013875178 0.00013209173 -0.0001085695 -0.00043977756 -330.29499 0 1356400 -330.29499 -330.29499 1.6429533e-05 3.5998261e-05 -5.2554903e-06 1.8545829e-05 -330.29499 0 1356473 -330.29499 -330.29499 2.6570057e-08 -2.222223e-08 4.6917916e-07 -3.6724676e-07 -330.29499 0 Loop time of 0.728124 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290656113 -330.294992782 -330.294992782 Force two-norm initial, final = 1.00015 7.4191e-10 Force max component initial, final = 0.952153 5.81342e-10 Final line search alpha, max atom move = 1 5.81342e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59163 | 0.59163 | 0.59163 | 0.0 | 81.25 Neigh | 0.041634 | 0.041634 | 0.041634 | 0.0 | 5.72 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 3.15 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.12 Other | | 0.07087 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1356473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356473 -330.23425 -330.23425 302.80559 -84.709494 111.78776 881.33849 -330.23425 0 1356500 -330.23938 -330.23938 -34.988841 -43.843672 17.433414 -78.556265 -330.23938 0 1356600 -330.2397 -330.2397 4.3773394 2.1623693 2.082693 8.8869559 -330.2397 0 1356700 -330.23971 -330.23971 -0.58125261 -0.21838052 -0.094892192 -1.4304851 -330.23971 0 1356800 -330.23971 -330.23971 -0.26447736 -0.48052993 -0.37079965 0.057897524 -330.23971 0 1356900 -330.23971 -330.23971 -0.20214455 -0.24508253 -0.2341041 -0.12724702 -330.23971 0 1357000 -330.23971 -330.23971 -0.033417452 0.021017124 -0.0075502484 -0.11371923 -330.23971 0 1357100 -330.23971 -330.23971 -0.17369342 -0.28712332 -0.084268327 -0.14968863 -330.23971 0 1357200 -330.23971 -330.23971 -0.0015417979 0.00074987257 -0.0036432108 -0.0017320554 -330.23971 0 1357290 -330.23971 -330.23971 -0.0036354832 -0.0024254071 0.0045455001 -0.013026543 -330.23971 0 Loop time of 0.761528 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 = -330.234248054 -330.239708477 -330.239708477 Force two-norm initial, final = 1.14992 1.79973e-05 Force max component initial, final = 1.09209 1.61381e-05 Final line search alpha, max atom move = 1 1.61381e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62084 | 0.62084 | 0.62084 | 0.0 | 81.53 Neigh | 0.040575 | 0.040575 | 0.040575 | 0.0 | 5.33 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 3.19 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.12 Other | | 0.0747 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1357290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357290 -330.17245 -330.17245 308.28467 -104.20594 118.3436 910.71636 -330.17245 0 1357300 -330.17739 -330.17739 156.04003 -84.831468 233.14837 319.80318 -330.17739 0 1357400 -330.17807 -330.17807 0.70038006 -0.25340855 4.2057378 -1.8511891 -330.17807 0 1357500 -330.17808 -330.17808 -0.47327652 0.16353307 -1.0029506 -0.58041203 -330.17808 0 1357600 -330.17808 -330.17808 -0.44562119 -0.53094746 -0.2603633 -0.54555282 -330.17808 0 1357700 -330.17808 -330.17808 0.02842987 0.031579421 0.051776523 0.0019336645 -330.17808 0 1357800 -330.17808 -330.17808 -0.0083434163 -0.0064877107 -0.0081781677 -0.010364371 -330.17808 0 1357900 -330.17808 -330.17808 0.00072589749 0.0010796383 -0.001552534 0.0026505882 -330.17808 0 1358000 -330.17808 -330.17808 -7.9115463e-05 -7.8842981e-05 -8.0161635e-05 -7.8341772e-05 -330.17808 0 1358098 -330.17808 -330.17808 -3.4708774e-09 1.352011e-07 -1.919068e-07 4.629307e-08 -330.17808 0 Loop time of 0.73203 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.172446956 -330.178083154 -330.178083154 Force two-norm initial, final = 1.19021 3.25221e-10 Force max component initial, final = 1.12872 2.37881e-10 Final line search alpha, max atom move = 1 2.37881e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60532 | 0.60532 | 0.60532 | 0.0 | 82.69 Neigh | 0.030649 | 0.030649 | 0.030649 | 0.0 | 4.19 Comm | 0.023035 | 0.023035 | 0.023035 | 0.0 | 3.15 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.12 Other | | 0.07197 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 1358098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358098 -330.22278 -330.22278 -200.10843 -43.37862 -5.431202 -551.51546 -330.22278 0 1358100 -330.22297 -330.22297 -46.129594 -79.549813 -78.721109 19.88214 -330.22297 0 1358200 -330.22514 -330.22514 6.0712218 8.7851174 1.0917104 8.3368374 -330.22514 0 1358300 -330.22515 -330.22515 -0.22116969 -0.15987782 -0.33341714 -0.17021411 -330.22515 0 1358400 -330.22515 -330.22515 -0.012905835 -0.022511451 -0.013021019 -0.0031850351 -330.22515 0 1358500 -330.22515 -330.22515 -0.001141895 -0.0014637311 -0.00082921619 -0.0011327377 -330.22515 0 1358579 -330.22515 -330.22515 7.6491296e-09 6.3016226e-09 2.2655373e-08 -6.0096064e-09 -330.22515 0 Loop time of 0.437036 on 1 procs for 481 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.222784476 -330.22515355 -330.22515355 Force two-norm initial, final = 0.713281 1.20075e-10 Force max component initial, final = 0.683684 2.8078e-11 Final line search alpha, max atom move = 1 2.8078e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3529 | 0.3529 | 0.3529 | 0.0 | 80.75 Neigh | 0.028237 | 0.028237 | 0.028237 | 0.0 | 6.46 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.21 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.0413 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1358579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358579 -330.16093 -330.16093 285.99485 -116.39661 137.52098 836.86019 -330.16093 0 1358600 -330.16532 -330.16532 -74.666179 -148.76418 -26.385685 -48.848677 -330.16532 0 1358700 -330.16566 -330.16566 15.743547 7.7384443 23.12967 16.362526 -330.16566 0 1358800 -330.16568 -330.16568 -0.63322718 -0.68050696 -0.65104538 -0.5681292 -330.16568 0 1358900 -330.16568 -330.16568 -0.33593903 -0.31728212 -0.42560229 -0.26493269 -330.16568 0 1359000 -330.16568 -330.16568 0.049099876 0.58152936 -0.2017281 -0.23250163 -330.16568 0 1359100 -330.16568 -330.16568 -0.050533207 -0.17990004 0.038395409 -0.01009499 -330.16568 0 1359200 -330.16568 -330.16568 -0.046197476 -0.11465441 0.010580678 -0.0345187 -330.16568 0 1359300 -330.16568 -330.16568 -0.00037625363 -0.0019456877 0.0010096219 -0.00019269508 -330.16568 0 1359400 -330.16568 -330.16568 1.1426675e-07 8.3690516e-06 -7.1340176e-06 -8.9223371e-07 -330.16568 0 1359500 -330.16568 -330.16568 2.7810997e-10 -1.6104194e-08 3.0188519e-08 -1.3249995e-08 -330.16568 0 1359560 -330.16568 -330.16568 -6.2590308e-08 -4.8531743e-08 -7.2514565e-08 -6.6724617e-08 -330.16568 0 Loop time of 0.933186 on 1 procs for 981 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 = -330.160927503 -330.165677082 -330.165677082 Force two-norm initial, final = 1.10168 1.36526e-10 Force max component initial, final = 1.03725 8.98901e-11 Final line search alpha, max atom move = 1 8.98901e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77969 | 0.77969 | 0.77969 | 0.0 | 83.55 Neigh | 0.037003 | 0.037003 | 0.037003 | 0.0 | 3.97 Comm | 0.027639 | 0.027639 | 0.027639 | 0.0 | 2.96 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.12 Other | | 0.08756 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 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 : 1359560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359560 -330.10459 -330.10459 268.31488 -99.135928 127.32985 776.75074 -330.10459 0 1359600 -330.10846 -330.10846 -15.243223 -33.423405 -9.4690698 -2.8371927 -330.10846 0 1359700 -330.10859 -330.10859 0.019512144 -0.26543893 -0.25356734 0.5775427 -330.10859 0 1359800 -330.10859 -330.10859 0.21970763 -2.8431273 1.4665473 2.035703 -330.10859 0 1359900 -330.10859 -330.10859 0.020755398 0.12516656 0.0087469961 -0.07164736 -330.10859 0 1360000 -330.10859 -330.10859 -0.0052477333 -0.0054196909 -0.0045065333 -0.0058169757 -330.10859 0 1360100 -330.10859 -330.10859 -5.4261151e-05 -0.00017355633 0.00012516604 -0.00011439316 -330.10859 0 1360200 -330.10859 -330.10859 -1.1541381e-05 1.1452323e-05 -3.1597966e-05 -1.4478501e-05 -330.10859 0 1360300 -330.10859 -330.10859 -1.4790248e-07 1.0565213e-06 8.7795959e-07 -2.3781884e-06 -330.10859 0 1360343 -330.10859 -330.10859 1.4880957e-07 2.0787196e-07 8.2023774e-08 1.5653298e-07 -330.10859 0 Loop time of 0.805369 on 1 procs for 783 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 = -330.104594789 -330.108594156 -330.108594156 Force two-norm initial, final = 1.02045 3.38846e-10 Force max component initial, final = 0.962938 2.57799e-10 Final line search alpha, max atom move = 1 2.57799e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6511 | 0.6511 | 0.6511 | 0.0 | 80.84 Neigh | 0.058794 | 0.058794 | 0.058794 | 0.0 | 7.30 Comm | 0.026957 | 0.026957 | 0.026957 | 0.0 | 3.35 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.10 Other | | 0.06754 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1360343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360343 -330.0546 -330.0546 241.24047 -70.766898 112.42055 682.06777 -330.0546 0 1360400 -330.05757 -330.05757 -2.3588489 -1.5199557 -12.717885 7.1612937 -330.05757 0 1360500 -330.05763 -330.05763 0.19269859 1.0502784 2.9923442 -3.4645268 -330.05763 0 1360600 -330.05763 -330.05763 -0.12153307 -0.54058314 0.12766578 0.048318161 -330.05763 0 1360700 -330.05763 -330.05763 -0.030959628 -0.10745852 0.062548407 -0.047968777 -330.05763 0 1360800 -330.05763 -330.05763 -0.013905791 -0.018152291 -0.0097679676 -0.013797113 -330.05763 0 1360900 -330.05763 -330.05763 -0.0075200422 0.017548336 -0.021628726 -0.018479736 -330.05763 0 1361000 -330.05763 -330.05763 -0.00027861194 -0.00028664797 0.0013223587 -0.0018715465 -330.05763 0 1361100 -330.05763 -330.05763 -0.00026339779 0.00026672482 -0.00077854553 -0.00027837267 -330.05763 0 1361166 -330.05763 -330.05763 -1.0841984e-06 1.0129503e-06 1.7969367e-06 -6.0624821e-06 -330.05763 0 Loop time of 0.707049 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 = -330.054600513 -330.057634237 -330.057634237 Force two-norm initial, final = 0.893411 7.98623e-09 Force max component initial, final = 0.845726 7.51637e-09 Final line search alpha, max atom move = 1 7.51637e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5795 | 0.5795 | 0.5795 | 0.0 | 81.96 Neigh | 0.037767 | 0.037767 | 0.037767 | 0.0 | 5.34 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 3.14 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.11 Other | | 0.06666 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 97 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 : 1361166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361166 -330.0132 -330.0132 202.25805 -45.96939 91.69209 561.05146 -330.0132 0 1361200 -330.01516 -330.01516 -0.33210563 -2.4809472 0.22307987 1.2615504 -330.01516 0 1361300 -330.01522 -330.01522 0.93762902 1.6190118 1.3430783 -0.1492031 -330.01522 0 1361400 -330.01522 -330.01522 0.77703898 0.73896251 1.1766351 0.4155193 -330.01522 0 1361500 -330.01522 -330.01522 0.36672412 0.66857018 0.24283767 0.18876451 -330.01522 0 1361600 -330.01522 -330.01522 -0.0042444926 -0.020951696 -0.029338517 0.037556735 -330.01522 0 1361668 -330.01522 -330.01522 3.355929e-05 0.0059463611 0.00092345588 -0.0067691391 -330.01522 0 Loop time of 0.427815 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.013195462 -330.015224692 -330.015224692 Force two-norm initial, final = 0.732911 2.40223e-05 Force max component initial, final = 0.695801 8.39431e-06 Final line search alpha, max atom move = 1 8.39431e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35375 | 0.35375 | 0.35375 | 0.0 | 82.69 Neigh | 0.019946 | 0.019946 | 0.019946 | 0.0 | 4.66 Comm | 0.013333 | 0.013333 | 0.013333 | 0.0 | 3.12 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.13 Other | | 0.04012 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1361668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361668 -329.98156 -329.98156 155.79283 -23.695049 66.940883 424.13265 -329.98156 0 1361700 -329.98267 -329.98267 -2.5882923 4.090173 -1.4897782 -10.365272 -329.98267 0 1361800 -329.98271 -329.98271 0.50261243 -1.616615 1.0534058 2.0710465 -329.98271 0 1361900 -329.98271 -329.98271 -0.33888029 0.52452062 -0.96884389 -0.5723176 -329.98271 0 1362000 -329.98271 -329.98271 0.45508519 0.36967975 0.7498562 0.24571962 -329.98271 0 1362100 -329.98271 -329.98271 0.055642829 0.061881239 0.041330763 0.063716485 -329.98271 0 1362156 -329.98271 -329.98271 -0.004891845 0.0070230397 0.03421539 -0.055913964 -329.98271 0 Loop time of 0.431322 on 1 procs for 488 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 = -329.981559699 -329.982708756 -329.982708756 Force two-norm initial, final = 0.552236 8.1978e-05 Force max component initial, final = 0.526083 6.9351e-05 Final line search alpha, max atom move = 1 6.9351e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35168 | 0.35168 | 0.35168 | 0.0 | 81.54 Neigh | 0.024784 | 0.024784 | 0.024784 | 0.0 | 5.75 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 3.17 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.12 Other | | 0.04056 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362156 -329.96055 -329.96055 106.81075 -0.72655844 41.942816 279.216 -329.96055 0 1362200 -329.96102 -329.96102 -7.6140094 -8.03497 6.7870679 -21.594126 -329.96102 0 1362300 -329.96104 -329.96104 -0.30307682 -0.11911839 -0.74145387 -0.048658193 -329.96104 0 1362400 -329.96104 -329.96104 -0.35535356 -0.55789946 -0.33941803 -0.16874318 -329.96104 0 1362500 -329.96104 -329.96104 -0.059817116 -0.023973666 -0.074441459 -0.081036223 -329.96104 0 1362600 -329.96104 -329.96104 0.010316098 0.0035533159 0.009013897 0.018381082 -329.96104 0 1362700 -329.96104 -329.96104 5.5821044e-06 4.206494e-05 -7.8253149e-05 5.2934522e-05 -329.96104 0 1362800 -329.96104 -329.96104 1.8815689e-06 5.8198343e-06 2.0876354e-05 -2.1051481e-05 -329.96104 0 1362900 -329.96104 -329.96104 -4.6859918e-09 8.3264582e-08 2.7165587e-08 -1.2448814e-07 -329.96104 0 1363000 -329.96104 -329.96104 1.0206437e-08 6.9018761e-09 -1.1576171e-09 2.4875051e-08 -329.96104 0 1363008 -329.96104 -329.96104 2.2420163e-08 1.4362764e-08 5.2873516e-08 2.4209191e-11 -329.96104 0 Loop time of 0.666783 on 1 procs for 852 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 = -329.960548886 -329.96104215 -329.96104215 Force two-norm initial, final = 0.362215 6.88232e-11 Force max component initial, final = 0.346376 6.55977e-11 Final line search alpha, max atom move = 1 6.55977e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56486 | 0.56486 | 0.56486 | 0.0 | 84.71 Neigh | 0.018663 | 0.018663 | 0.018663 | 0.0 | 2.80 Comm | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.00 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.12 Other | | 0.06227 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1363008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363008 -329.95094 -329.95094 50.341901 6.8079017 17.839325 126.37848 -329.95094 0 1363100 -329.95104 -329.95104 -1.045489 -4.437131 1.0056655 0.29499852 -329.95104 0 1363200 -329.95104 -329.95104 -0.1926715 -0.37320922 -0.1310163 -0.073788971 -329.95104 0 1363300 -329.95104 -329.95104 -0.21909446 -0.38118835 -0.2466981 -0.029396922 -329.95104 0 1363400 -329.95104 -329.95104 -0.062917474 -0.046502414 -0.098050065 -0.044199944 -329.95104 0 1363500 -329.95104 -329.95104 -0.00099318154 9.243281e-06 -0.00049047119 -0.0024983167 -329.95104 0 1363600 -329.95104 -329.95104 -0.00029949576 -0.001129072 -0.00013679381 0.00036737859 -329.95104 0 1363700 -329.95104 -329.95104 9.7761048e-07 -1.0671495e-05 9.3433015e-06 4.2610251e-06 -329.95104 0 1363800 -329.95104 -329.95104 -2.2353123e-08 1.1814352e-07 -1.4008984e-07 -4.5113054e-08 -329.95104 0 1363899 -329.95104 -329.95104 -1.7545718e-08 2.2640596e-09 -2.0465158e-08 -3.4436054e-08 -329.95104 0 Loop time of 0.762193 on 1 procs for 891 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 = -329.950936156 -329.951039026 -329.951039026 Force two-norm initial, final = 0.163751 6.24169e-11 Force max component initial, final = 0.156791 4.27225e-11 Final line search alpha, max atom move = 1 4.27225e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66452 | 0.66452 | 0.66452 | 0.0 | 87.19 Neigh | 0.0080781 | 0.0080781 | 0.0080781 | 0.0 | 1.06 Comm | 0.020656 | 0.020656 | 0.020656 | 0.0 | 2.71 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.12 Other | | 0.06792 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363899 -329.95304 -329.95304 -13.655824 -3.6701089 -5.6781109 -31.619253 -329.95304 0 1363900 -329.95304 -329.95304 11.525865 15.743577 14.813902 4.0201157 -329.95304 0 1364000 -329.95306 -329.95306 0.22385878 0.38736171 -0.26620743 0.55042205 -329.95306 0 1364100 -329.95307 -329.95307 0.076895196 -0.43196437 0.75674812 -0.094098156 -329.95307 0 1364200 -329.95307 -329.95307 -0.22733715 -0.31923686 -0.1085423 -0.25423228 -329.95307 0 1364300 -329.95307 -329.95307 -0.014125867 -0.061608079 -0.14345862 0.1626891 -329.95307 0 1364400 -329.95307 -329.95307 0.01121958 0.012643903 0.027674425 -0.0066595894 -329.95307 0 1364485 -329.95307 -329.95307 0.00054210046 0.0098918305 -0.0032510008 -0.0050145282 -329.95307 0 Loop time of 0.548724 on 1 procs for 586 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 = -329.953039519 -329.953065256 -329.953065256 Force two-norm initial, final = 0.0458665 1.44612e-05 Force max component initial, final = 0.03923 1.22727e-05 Final line search alpha, max atom move = 1 1.22727e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46431 | 0.46431 | 0.46431 | 0.0 | 84.62 Neigh | 0.004761 | 0.004761 | 0.004761 | 0.0 | 0.87 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 4.05 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.05667 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1364485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364485 -329.96661 -329.96661 -73.364741 -5.9704015 -29.190839 -184.93298 -329.96661 0 1364500 -329.96687 -329.96687 -12.21556 7.7321312 -44.93501 0.55619737 -329.96687 0 1364600 -329.96689 -329.96689 -1.3853433 -1.5660837 -0.46297372 -2.1269724 -329.96689 0 1364700 -329.96689 -329.96689 0.68139815 1.0182399 0.57533383 0.45062077 -329.96689 0 1364800 -329.96689 -329.96689 -0.0099400781 -0.0054447694 0.0061606215 -0.030536086 -329.96689 0 1364900 -329.96689 -329.96689 -0.0066603547 -0.0082324804 -0.0072145359 -0.0045340478 -329.96689 0 1365000 -329.96689 -329.96689 -9.1848114e-07 1.9136095e-06 2.6198238e-06 -7.2888767e-06 -329.96689 0 1365044 -329.96689 -329.96689 -2.5051262e-07 -3.4268809e-06 2.6608906e-06 1.4452513e-08 -329.96689 0 Loop time of 0.460318 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 = -329.966614904 -329.966889044 -329.966889044 Force two-norm initial, final = 0.242639 5.50058e-09 Force max component initial, final = 0.229443 4.2514e-09 Final line search alpha, max atom move = 1 4.2514e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39212 | 0.39212 | 0.39212 | 0.0 | 85.18 Neigh | 0.0094283 | 0.0094283 | 0.0094283 | 0.0 | 2.05 Comm | 0.013637 | 0.013637 | 0.013637 | 0.0 | 2.96 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.12 Other | | 0.04446 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1365044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365044 -329.99102 -329.99102 -124.15675 9.8303727 -53.128279 -329.17236 -329.99102 0 1365100 -329.99181 -329.99181 -11.449072 -15.224944 -18.178855 -0.94341684 -329.99181 0 1365200 -329.99182 -329.99182 0.92226857 1.1680452 0.33398834 1.2647722 -329.99182 0 1365300 -329.99182 -329.99182 0.16237699 0.22443661 -0.2135176 0.47621198 -329.99182 0 1365400 -329.99182 -329.99182 0.097568458 0.65492305 -0.22910138 -0.1331163 -329.99182 0 1365500 -329.99182 -329.99182 0.00029199702 0.0011468005 -0.0010043126 0.0007335032 -329.99182 0 1365520 -329.99182 -329.99182 0.00044894068 0.00074833875 -0.00076679173 0.001365275 -329.99182 0 Loop time of 0.404691 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.99101565 -329.991821415 -329.991821415 Force two-norm initial, final = 0.430073 5.9167e-06 Force max component initial, final = 0.408373 1.69381e-06 Final line search alpha, max atom move = 1 1.69381e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3362 | 0.3362 | 0.3362 | 0.0 | 83.08 Neigh | 0.01723 | 0.01723 | 0.01723 | 0.0 | 4.26 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 3.07 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.12 Other | | 0.03827 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1365520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365520 -330.02551 -330.02551 -172.35984 26.948321 -77.088175 -466.93967 -330.02551 0 1365600 -330.02709 -330.02709 -27.224179 -10.388363 -69.441062 -1.8431106 -330.02709 0 1365700 -330.0271 -330.0271 -0.50968227 -0.032755844 -0.36675579 -1.1295352 -330.0271 0 1365800 -330.0271 -330.0271 -0.4828843 -0.61494083 -1.0892858 0.25557369 -330.0271 0 1365900 -330.0271 -330.0271 -0.12492801 -0.0063100684 -0.33000894 -0.038465041 -330.0271 0 1366000 -330.0271 -330.0271 -0.17902962 -0.49951339 -0.16815765 0.13058219 -330.0271 0 1366083 -330.0271 -330.0271 0.037440921 0.038976848 0.0064696827 0.066876233 -330.0271 0 Loop time of 0.475486 on 1 procs for 563 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 = -330.025513729 -330.027104826 -330.027104826 Force two-norm initial, final = 0.609829 0.000100401 Force max component initial, final = 0.579225 8.29626e-05 Final line search alpha, max atom move = 1 8.29626e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38774 | 0.38774 | 0.38774 | 0.0 | 81.55 Neigh | 0.028956 | 0.028956 | 0.028956 | 0.0 | 6.09 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 3.13 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.12 Other | | 0.04327 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366083 -330.06939 -330.06939 -216.87193 41.889571 -98.029137 -594.47623 -330.06939 0 1366100 -330.07175 -330.07175 -58.246236 -48.55757 -45.894505 -80.286633 -330.07175 0 1366200 -330.07196 -330.07196 9.545174 9.4827564 11.259132 7.8936336 -330.07196 0 1366300 -330.07196 -330.07196 0.12377208 0.58205757 -0.28746252 0.076721169 -330.07196 0 1366400 -330.07196 -330.07196 0.21904984 0.52145474 0.03318548 0.10250929 -330.07196 0 1366490 -330.07196 -330.07196 -0.0020255641 -0.0036616391 -0.0073260495 0.0049109964 -330.07196 0 Loop time of 0.376736 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.069392511 -330.071964994 -330.071964994 Force two-norm initial, final = 0.775896 2.75056e-05 Force max component initial, final = 0.737319 9.08483e-06 Final line search alpha, max atom move = 1 9.08483e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28843 | 0.28843 | 0.28843 | 0.0 | 76.56 Neigh | 0.042634 | 0.042634 | 0.042634 | 0.0 | 11.32 Comm | 0.012545 | 0.012545 | 0.012545 | 0.0 | 3.33 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.11 Other | | 0.03266 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 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 : 1366490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366490 -330.12132 -330.12132 -249.65615 63.35654 -112.93657 -699.38842 -330.12132 0 1366500 -330.12437 -330.12437 -73.272998 -104.82081 153.36397 -268.36215 -330.12437 0 1366600 -330.12489 -330.12489 3.8216207 1.6451631 6.5975257 3.2221735 -330.12489 0 1366700 -330.12492 -330.12492 0.95041905 0.76038978 1.2118784 0.878989 -330.12492 0 1366800 -330.12492 -330.12492 0.13889815 0.55581596 0.035060837 -0.17418235 -330.12492 0 1366900 -330.12492 -330.12492 0.0025811569 0.0051996314 0.0042407468 -0.0016969075 -330.12492 0 1367000 -330.12492 -330.12492 -0.00026367085 -0.0001851738 -0.00039645817 -0.00020938058 -330.12492 0 1367097 -330.12492 -330.12492 1.1478812e-05 1.9552007e-05 3.9512195e-06 1.093321e-05 -330.12492 0 Loop time of 0.543396 on 1 procs for 607 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.121320593 -330.124915946 -330.124915946 Force two-norm initial, final = 0.912938 2.84288e-08 Force max component initial, final = 0.867276 2.42364e-08 Final line search alpha, max atom move = 1 2.42364e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43751 | 0.43751 | 0.43751 | 0.0 | 80.51 Neigh | 0.037797 | 0.037797 | 0.037797 | 0.0 | 6.96 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 3.16 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.13 Other | | 0.05011 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1367097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367097 -330.1787 -330.1787 -268.16564 85.346286 -122.40824 -767.43496 -330.1787 0 1367100 -330.17929 -330.17929 295.24281 -4.5192613 263.73121 626.51649 -330.17929 0 1367200 -330.18312 -330.18312 34.929041 49.094449 5.9196576 49.773018 -330.18312 0 1367300 -330.18314 -330.18314 -0.33796544 -0.018189985 -1.0029766 0.0072702495 -330.18314 0 1367400 -330.18314 -330.18314 -0.51150829 -0.49793023 -0.27814253 -0.75845211 -330.18314 0 1367500 -330.18314 -330.18314 -0.64174647 -0.79649702 -0.36123549 -0.7675069 -330.18314 0 1367600 -330.18314 -330.18314 -0.0043937903 -0.0029662999 0.0054928152 -0.015707886 -330.18314 0 1367635 -330.18314 -330.18314 0.0025391626 0.00050911365 0.0070384014 6.9972933e-05 -330.18314 0 Loop time of 0.489567 on 1 procs for 538 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 = -330.178701731 -330.183143415 -330.183143415 Force two-norm initial, final = 1.0032 2.10017e-05 Force max component initial, final = 0.951453 8.7245e-06 Final line search alpha, max atom move = 1 8.7245e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38982 | 0.38982 | 0.38982 | 0.0 | 79.63 Neigh | 0.02983 | 0.02983 | 0.02983 | 0.0 | 6.09 Comm | 0.026198 | 0.026198 | 0.026198 | 0.0 | 5.35 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Other | | 0.04302 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 1367635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367635 -330.23746 -330.23746 -271.83552 96.483085 -127.408 -784.58164 -330.23746 0 1367700 -330.24224 -330.24224 -2.1473472 -1.472326 -4.3625923 -0.60712315 -330.24224 0 1367800 -330.24232 -330.24232 5.0335437 11.328308 6.2966119 -2.5242887 -330.24232 0 1367900 -330.24232 -330.24232 1.243113 -1.1474008 3.2249005 1.6518394 -330.24232 0 1368000 -330.24232 -330.24232 -0.9260475 -0.38674699 -1.8296466 -0.56174896 -330.24232 0 1368100 -330.24232 -330.24232 -0.0077150093 -0.011627468 -0.0071416856 -0.0043758739 -330.24232 0 1368200 -330.24232 -330.24232 -0.0783207 -0.069053801 -0.070046488 -0.095861811 -330.24232 0 1368300 -330.24232 -330.24232 -0.015462064 -0.0089074194 0.0089565854 -0.046435357 -330.24232 0 1368400 -330.24232 -330.24232 -0.018131462 -0.017147823 -0.021752661 -0.015493903 -330.24232 0 1368500 -330.24232 -330.24232 -0.00015292619 -0.00013516698 -2.8801454e-05 -0.00029481012 -330.24232 0 1368562 -330.24232 -330.24232 -1.3178426e-05 -7.0938192e-05 2.711349e-05 4.2894258e-06 -330.24232 0 Loop time of 0.85856 on 1 procs for 927 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 = -330.237463091 -330.242320752 -330.242320752 Force two-norm initial, final = 1.02797 1.24906e-07 Force max component initial, final = 0.972491 8.7885e-08 Final line search alpha, max atom move = 1 8.7885e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72898 | 0.72898 | 0.72898 | 0.0 | 84.91 Neigh | 0.026751 | 0.026751 | 0.026751 | 0.0 | 3.12 Comm | 0.024358 | 0.024358 | 0.024358 | 0.0 | 2.84 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.11 Other | | 0.07735 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1368562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368562 -330.29193 -330.29193 -256.01128 94.980425 -125.65975 -737.35452 -330.29193 0 1368600 -330.29636 -330.29636 22.117621 27.163324 5.0882425 34.101297 -330.29636 0 1368700 -330.29651 -330.29651 -10.758883 -19.93898 3.0470735 -15.384744 -330.29651 0 1368800 -330.29652 -330.29652 2.5901986 6.7600954 0.16584096 0.84465932 -330.29652 0 1368900 -330.29652 -330.29652 0.74440734 1.65044 -0.15412241 0.73690444 -330.29652 0 1369000 -330.29652 -330.29652 -0.0057934486 -0.0015431266 0.0038085022 -0.019645722 -330.29652 0 1369100 -330.29652 -330.29652 -0.0025098267 -0.0028810649 -0.0017977736 -0.0028506417 -330.29652 0 1369200 -330.29652 -330.29652 -7.46194e-07 7.5001406e-05 -4.4517228e-05 -3.272276e-05 -330.29652 0 1369252 -330.29652 -330.29652 -4.5577086e-06 -6.2660378e-06 -1.393169e-05 6.5246023e-06 -330.29652 0 Loop time of 0.593212 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291930377 -330.296518141 -330.296518141 Force two-norm initial, final = 0.969056 2.78244e-08 Force max component initial, final = 0.913747 1.72622e-08 Final line search alpha, max atom move = 1 1.72622e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47011 | 0.47011 | 0.47011 | 0.0 | 79.25 Neigh | 0.051251 | 0.051251 | 0.051251 | 0.0 | 8.64 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 3.21 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.12 Other | | 0.05196 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 120 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 : 1369252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369252 -330.33493 -330.33493 -212.66479 84.890788 -112.90085 -609.9843 -330.33493 0 1369300 -330.33824 -330.33824 -33.695576 -13.765916 8.2523318 -95.573144 -330.33824 0 1369400 -330.33838 -330.33838 0.60278946 0.65398072 1.0632767 0.091111012 -330.33838 0 1369500 -330.33838 -330.33838 2.0347132 3.6269393 2.6739448 -0.19674446 -330.33838 0 1369600 -330.33838 -330.33838 0.045295063 0.097563821 0.13275616 -0.094434791 -330.33838 0 1369700 -330.33838 -330.33838 -0.00017332829 0.00038219471 -0.001767217 0.00086503746 -330.33838 0 1369742 -330.33838 -330.33838 -8.061232e-05 0.0002659016 -0.0005945674 8.6828839e-05 -330.33838 0 Loop time of 0.401046 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 = -330.334928975 -330.338382649 -330.338382649 Force two-norm initial, final = 0.805745 8.18729e-07 Force max component initial, final = 0.755747 7.36576e-07 Final line search alpha, max atom move = 1 7.36576e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32323 | 0.32323 | 0.32323 | 0.0 | 80.60 Neigh | 0.029868 | 0.029868 | 0.029868 | 0.0 | 7.45 Comm | 0.012674 | 0.012674 | 0.012674 | 0.0 | 3.16 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.11 Other | | 0.03476 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369742 -330.35866 -330.35866 -127.77117 75.101875 -84.307744 -374.10764 -330.35866 0 1369800 -330.36015 -330.36015 11.077464 17.229394 4.826486 11.176513 -330.36015 0 1369900 -330.36021 -330.36021 -0.77802961 -1.1915033 -0.19248108 -0.95010444 -330.36021 0 1370000 -330.36021 -330.36021 -0.031085817 -0.12374463 -0.044957863 0.075445042 -330.36021 0 1370100 -330.36021 -330.36021 0.0018443306 0.0041260826 -0.0017591203 0.0031660295 -330.36021 0 1370154 -330.36021 -330.36021 -0.044634868 -0.037197206 -0.04950359 -0.047203808 -330.36021 0 Loop time of 0.321429 on 1 procs for 412 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358661632 -330.360214445 -330.360214445 Force two-norm initial, final = 0.503927 9.65463e-05 Force max component initial, final = 0.463421 6.13196e-05 Final line search alpha, max atom move = 1 6.13196e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25361 | 0.25361 | 0.25361 | 0.0 | 78.90 Neigh | 0.030189 | 0.030189 | 0.030189 | 0.0 | 9.39 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 3.22 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.11 Other | | 0.02685 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1370154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370154 -330.35674 -330.35674 29.179561 90.704707 -37.47635 34.310325 -330.35674 0 1370200 -330.35698 -330.35698 -1.9934188 -3.8260019 0.022253152 -2.1765078 -330.35698 0 1370300 -330.357 -330.357 2.3466978 1.8267996 2.0801059 3.133188 -330.357 0 1370400 -330.357 -330.357 0.016419379 -0.02850169 -0.037179753 0.11493958 -330.357 0 1370500 -330.357 -330.357 0.0031696091 -0.0041644991 0.0044792513 0.009194075 -330.357 0 1370600 -330.357 -330.357 -1.8494364e-05 0.00018818394 -0.00027997355 3.6306521e-05 -330.357 0 1370700 -330.357 -330.357 -9.3967459e-08 -1.2820443e-06 1.5044417e-06 -5.042997e-07 -330.357 0 1370800 -330.357 -330.357 1.6513625e-08 6.3917165e-08 1.9057745e-07 -2.0495374e-07 -330.357 0 1370838 -330.357 -330.357 -8.3848431e-09 2.2951409e-08 -1.3330296e-09 -4.6772909e-08 -330.357 0 Loop time of 0.469526 on 1 procs for 684 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 = -330.356741557 -330.356997798 -330.356997798 Force two-norm initial, final = 0.141015 7.05221e-11 Force max component initial, final = 0.112346 5.79334e-11 Final line search alpha, max atom move = 1 5.79334e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40416 | 0.40416 | 0.40416 | 0.0 | 86.08 Neigh | 0.010321 | 0.010321 | 0.010321 | 0.0 | 2.20 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 2.94 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.04063 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1370838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370838 -330.32547 -330.32547 245.32441 128.55157 13.594186 593.82749 -330.32547 0 1370900 -330.32821 -330.32821 -1.4221102 0.77318226 0.74531498 -5.7848277 -330.32821 0 1371000 -330.32828 -330.32828 3.4423775 3.192006 4.7098036 2.425323 -330.32828 0 1371100 -330.32828 -330.32828 0.40984235 0.086998691 0.2046163 0.93791207 -330.32828 0 1371200 -330.32828 -330.32828 0.62955129 1.1702066 0.27169541 0.44675188 -330.32828 0 1371300 -330.32828 -330.32828 0.33346757 0.66308915 0.053780536 0.28353301 -330.32828 0 1371400 -330.32828 -330.32828 0.09658417 0.0063031203 0.28548238 -0.0020329855 -330.32828 0 1371500 -330.32828 -330.32828 0.049391818 0.06448692 0.013514442 0.070174092 -330.32828 0 1371600 -330.32828 -330.32828 0.0068660062 0.0071629925 0.0057440349 0.0076909912 -330.32828 0 1371646 -330.32828 -330.32828 -3.6658625e-05 -0.00080478236 0.00053423812 0.00016056837 -330.32828 0 Loop time of 0.605094 on 1 procs for 808 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 = -330.325472493 -330.328281865 -330.328281865 Force two-norm initial, final = 0.782394 1.73074e-06 Force max component initial, final = 0.735523 9.97058e-07 Final line search alpha, max atom move = 1 9.97058e-07 Iterations, force evaluations = 808 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49482 | 0.49482 | 0.49482 | 0.0 | 81.78 Neigh | 0.038097 | 0.038097 | 0.038097 | 0.0 | 6.30 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 3.17 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05224 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 100 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 : 1371646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371646 -330.27175 -330.27175 347.6161 87.084971 40.086252 915.67708 -330.27175 0 1371700 -330.27766 -330.27766 -12.796098 -10.168972 5.0739213 -33.293243 -330.27766 0 1371800 -330.27775 -330.27775 -1.4954007 -0.61730587 -3.5948585 -0.27403777 -330.27775 0 1371900 -330.27775 -330.27775 -0.29823456 -0.95204227 -1.0859389 1.1432775 -330.27775 0 1372000 -330.27775 -330.27775 -2.8580198 -4.6345049 -1.8239554 -2.1155993 -330.27775 0 1372100 -330.27775 -330.27775 -0.065227887 -0.17355936 0.06655245 -0.088676748 -330.27775 0 1372200 -330.27775 -330.27775 -0.01197201 -0.012061836 -0.035504822 0.011650628 -330.27775 0 1372300 -330.27775 -330.27775 0.0081955414 0.001892897 0.049762862 -0.027069135 -330.27775 0 1372400 -330.27775 -330.27775 -0.00011872857 -0.00041166232 -0.00036353453 0.00041901115 -330.27775 0 Loop time of 0.587232 on 1 procs for 754 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.271750181 -330.277753594 -330.277753594 Force two-norm initial, final = 1.18588 2.82994e-06 Force max component initial, final = 1.13439 8.04579e-07 Final line search alpha, max atom move = 1 8.04579e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48578 | 0.48578 | 0.48578 | 0.0 | 82.72 Neigh | 0.03159 | 0.03159 | 0.03159 | 0.0 | 5.38 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 3.02 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.11 Other | | 0.05134 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372400 -330.20449 -330.20449 378.71914 18.422381 51.319575 1066.4155 -330.20449 0 1372500 -330.21216 -330.21216 -0.20017039 -0.57220805 -2.440263 2.4119599 -330.21216 0 1372600 -330.21225 -330.21225 6.8303262 4.8719486 8.2910838 7.3279461 -330.21225 0 1372700 -330.21226 -330.21226 1.0351106 0.84973415 1.3753674 0.88023024 -330.21226 0 1372800 -330.21226 -330.21226 0.097785534 0.41092871 -0.33402858 0.21645648 -330.21226 0 1372900 -330.21226 -330.21226 -0.043713568 0.0054216088 -0.10548778 -0.031074529 -330.21226 0 1373000 -330.21226 -330.21226 0.0665671 0.10289482 0.024115337 0.072691146 -330.21226 0 1373100 -330.21226 -330.21226 -0.0020074908 0.013407527 -0.014050936 -0.0053790623 -330.21226 0 1373168 -330.21226 -330.21226 1.7018407e-07 -0.00010413701 0.0001438437 -3.9196138e-05 -330.21226 0 Loop time of 0.622616 on 1 procs for 768 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 = -330.204490068 -330.212256431 -330.212256431 Force two-norm initial, final = 1.37577 4.01292e-07 Force max component initial, final = 1.32146 1.78291e-07 Final line search alpha, max atom move = 1 1.78291e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5125 | 0.5125 | 0.5125 | 0.0 | 82.31 Neigh | 0.034769 | 0.034769 | 0.034769 | 0.0 | 5.58 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 3.07 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.11 Other | | 0.05541 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 1373168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373168 -330.13064 -330.13064 379.1134 -38.323632 56.072041 1119.5918 -330.13064 0 1373200 -330.13861 -330.13861 -62.193393 -54.870399 -86.156215 -45.553565 -330.13861 0 1373300 -330.1389 -330.1389 -1.9438199 -6.4732456 -0.18602498 0.82781089 -330.1389 0 1373400 -330.1389 -330.1389 -0.88172066 -4.6720619 1.5345494 0.4923505 -330.1389 0 1373500 -330.1389 -330.1389 0.15223951 0.221661 0.10230431 0.13275322 -330.1389 0 1373600 -330.1389 -330.1389 -0.00046204982 -0.00042395037 -0.001039844 7.7644929e-05 -330.1389 0 1373700 -330.1389 -330.1389 -8.591788e-05 -2.5675412e-05 -0.00014446199 -8.7616239e-05 -330.1389 0 1373800 -330.1389 -330.1389 2.6769709e-07 -2.792735e-07 3.6792646e-07 7.1443831e-07 -330.1389 0 1373900 -330.1389 -330.1389 -3.8458399e-08 -9.4827283e-08 -1.4103573e-07 1.2048781e-07 -330.1389 0 1373930 -330.1389 -330.1389 3.0373547e-09 4.3069425e-10 1.8640937e-10 8.4949606e-09 -330.1389 0 Loop time of 0.638075 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.130637181 -330.138899316 -330.138899316 Force two-norm initial, final = 1.44454 1.70021e-11 Force max component initial, final = 1.38772 1.05269e-11 Final line search alpha, max atom move = 1 1.05269e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52353 | 0.52353 | 0.52353 | 0.0 | 82.05 Neigh | 0.034508 | 0.034508 | 0.034508 | 0.0 | 5.41 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 3.10 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.12 Other | | 0.05935 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373930 -330.05602 -330.05602 367.49109 -68.063795 59.769867 1110.7672 -330.05602 0 1374000 -330.06377 -330.06377 19.37107 38.188677 8.1995505 11.724982 -330.06377 0 1374100 -330.06388 -330.06388 -7.11695 -10.574616 -5.8741852 -4.9020492 -330.06388 0 1374200 -330.06389 -330.06389 -1.0668307 -1.931763 -0.87797453 -0.39075466 -330.06389 0 1374300 -330.06389 -330.06389 1.7909045 1.7126429 1.5323489 2.1277217 -330.06389 0 1374400 -330.06389 -330.06389 -0.011798727 0.0028329995 -0.008564221 -0.029664958 -330.06389 0 1374423 -330.06389 -330.06389 0.0054742046 0.049004775 0.0047907464 -0.037372907 -330.06389 0 Loop time of 0.426892 on 1 procs for 493 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.056020092 -330.063893749 -330.063893749 Force two-norm initial, final = 1.43406 8.90107e-05 Force max component initial, final = 1.37715 6.07886e-05 Final line search alpha, max atom move = 1 6.07886e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33634 | 0.33634 | 0.33634 | 0.0 | 78.79 Neigh | 0.038907 | 0.038907 | 0.038907 | 0.0 | 9.11 Comm | 0.01388 | 0.01388 | 0.01388 | 0.0 | 3.25 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.0372 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1374423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374423 -329.98536 -329.98536 350.24107 -70.15233 64.159513 1056.716 -329.98536 0 1374500 -329.99221 -329.99221 -11.574938 -18.275956 1.284855 -17.733712 -329.99221 0 1374600 -329.99228 -329.99228 0.026423808 -0.30863997 0.20194234 0.18596905 -329.99228 0 1374700 -329.99228 -329.99228 0.038988547 0.074400806 -0.020247769 0.062812604 -329.99228 0 1374800 -329.99228 -329.99228 0.0013033189 0.00324652 -0.016202742 0.016866179 -329.99228 0 1374900 -329.99228 -329.99228 -2.810416e-05 -3.3640925e-05 -3.7164444e-05 -1.3507109e-05 -329.99228 0 1375000 -329.99228 -329.99228 -9.3801686e-08 1.8722914e-07 1.6758609e-07 -6.3622029e-07 -329.99228 0 1375054 -329.99228 -329.99228 -2.4031591e-09 2.5115515e-09 9.7711537e-10 -1.0698144e-08 -329.99228 0 Loop time of 0.527164 on 1 procs for 631 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 = -329.985359961 -329.992280671 -329.992280671 Force two-norm initial, final = 1.36395 2.51642e-11 Force max component initial, final = 1.31049 1.32649e-11 Final line search alpha, max atom move = 1 1.32649e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43174 | 0.43174 | 0.43174 | 0.0 | 81.90 Neigh | 0.030093 | 0.030093 | 0.030093 | 0.0 | 5.71 Comm | 0.016303 | 0.016303 | 0.016303 | 0.0 | 3.09 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.12 Other | | 0.04832 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1375054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375054 -329.92211 -329.92211 324.2906 -58.456112 66.638353 964.68955 -329.92211 0 1375100 -329.9276 -329.9276 0.86104971 -4.8904054 5.3985481 2.0750064 -329.9276 0 1375200 -329.92774 -329.92774 -0.36005134 -1.7263022 2.5210319 -1.8748838 -329.92774 0 1375300 -329.92774 -329.92774 0.12681389 1.6524563 0.16963391 -1.4416486 -329.92774 0 1375400 -329.92774 -329.92774 0.11421269 0.1261404 0.21243496 0.0040627201 -329.92774 0 1375450 -329.92774 -329.92774 7.2862116e-05 -0.0024209753 0.0040270853 -0.0013875237 -329.92774 0 Loop time of 0.332714 on 1 procs for 396 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.922111506 -329.927743254 -329.927743254 Force two-norm initial, final = 1.24429 8.13876e-06 Force max component initial, final = 1.19669 4.99674e-06 Final line search alpha, max atom move = 1 4.99674e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26099 | 0.26099 | 0.26099 | 0.0 | 78.44 Neigh | 0.031609 | 0.031609 | 0.031609 | 0.0 | 9.50 Comm | 0.010922 | 0.010922 | 0.010922 | 0.0 | 3.28 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.11 Other | | 0.02875 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1375450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375450 -329.86818 -329.86818 283.29804 -52.179879 62.808856 839.26516 -329.86818 0 1375500 -329.87228 -329.87228 -3.4955176 -0.3329955 -4.3099853 -5.8435719 -329.87228 0 1375600 -329.87236 -329.87236 2.8333208 2.4370459 4.9320409 1.1308755 -329.87236 0 1375700 -329.87236 -329.87236 2.5765732 5.1343822 1.5927156 1.0026218 -329.87236 0 1375800 -329.87236 -329.87236 0.49106402 0.85587051 0.38781742 0.22950414 -329.87236 0 1375900 -329.87236 -329.87236 0.2603156 0.2529127 0.25938384 0.26865025 -329.87236 0 1376000 -329.87236 -329.87236 0.019657828 0.022496992 0.022864359 0.013612134 -329.87236 0 1376100 -329.87236 -329.87236 -0.00035620688 0.0015245156 0.0015461582 -0.0041392944 -329.87236 0 1376200 -329.87236 -329.87236 -0.0012996918 -0.0015298039 -0.0010583684 -0.0013109033 -329.87236 0 1376300 -329.87236 -329.87236 8.14778e-07 8.7098263e-07 8.2656719e-07 7.4678417e-07 -329.87236 0 1376400 -329.87236 -329.87236 -5.2332369e-08 1.3140179e-08 -1.1730805e-07 -5.2829235e-08 -329.87236 0 1376474 -329.87236 -329.87236 -2.2000459e-09 -2.0256589e-09 -2.5420856e-09 -2.0323932e-09 -329.87236 0 Loop time of 0.789722 on 1 procs for 1024 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.868178275 -329.872362167 -329.872362167 Force two-norm initial, final = 1.08219 5.82205e-12 Force max component initial, final = 1.04137 3.15493e-12 Final line search alpha, max atom move = 1 3.15493e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66653 | 0.66653 | 0.66653 | 0.0 | 84.40 Neigh | 0.025446 | 0.025446 | 0.025446 | 0.0 | 3.22 Comm | 0.02373 | 0.02373 | 0.02373 | 0.0 | 3.00 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.12 Other | | 0.0729 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1376474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376474 -329.82403 -329.82403 230.60934 -51.53894 52.778359 690.58861 -329.82403 0 1376500 -329.82661 -329.82661 20.605266 23.564266 21.427732 16.823801 -329.82661 0 1376600 -329.82682 -329.82682 5.1007219 1.72322 9.1163738 4.462572 -329.82682 0 1376700 -329.82682 -329.82682 0.55470637 0.19932086 0.14931072 1.3154875 -329.82682 0 1376800 -329.82682 -329.82682 0.61204334 0.75201364 1.2117296 -0.12761322 -329.82682 0 1376900 -329.82682 -329.82682 0.22736817 0.27682713 0.21095531 0.19432208 -329.82682 0 1377000 -329.82682 -329.82682 0.0060047556 0.059233225 0.0080261593 -0.049245117 -329.82682 0 1377024 -329.82682 -329.82682 0.0012018737 0.0028598486 0.0056296385 -0.0048838661 -329.82682 0 Loop time of 0.419884 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.824025147 -329.82682271 -329.82682271 Force two-norm initial, final = 0.890714 2.12262e-05 Force max component initial, final = 0.857092 6.98822e-06 Final line search alpha, max atom move = 1 6.98822e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33752 | 0.33752 | 0.33752 | 0.0 | 80.38 Neigh | 0.032702 | 0.032702 | 0.032702 | 0.0 | 7.79 Comm | 0.013337 | 0.013337 | 0.013337 | 0.0 | 3.18 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.11 Other | | 0.03574 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 87 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 : 1377024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377024 -329.78964 -329.78964 178.06866 -38.697505 40.590221 532.31327 -329.78964 0 1377100 -329.79127 -329.79127 -14.77551 -12.496875 -6.7185827 -25.111071 -329.79127 0 1377200 -329.79129 -329.79129 1.6177922 2.8148306 1.5653576 0.47318848 -329.79129 0 1377300 -329.79129 -329.79129 0.0079727781 -0.1216642 0.20198259 -0.056400051 -329.79129 0 1377400 -329.79129 -329.79129 0.017352952 0.031994316 0.016781012 0.003283527 -329.79129 0 1377500 -329.79129 -329.79129 -0.023565163 -0.018545257 -0.034307145 -0.017843086 -329.79129 0 1377600 -329.79129 -329.79129 0.00045742581 0.00097822746 -0.00098227693 0.0013763269 -329.79129 0 1377700 -329.79129 -329.79129 1.7060423e-06 9.992399e-06 1.1243689e-06 -5.9986411e-06 -329.79129 0 1377748 -329.79129 -329.79129 5.3643503e-07 5.1420755e-06 -2.5967742e-06 -9.3599627e-07 -329.79129 0 Loop time of 0.572949 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789640057 -329.791293329 -329.791293329 Force two-norm initial, final = 0.686164 7.27737e-09 Force max component initial, final = 0.660784 6.38452e-09 Final line search alpha, max atom move = 1 6.38452e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.474 | 0.474 | 0.474 | 0.0 | 82.73 Neigh | 0.028536 | 0.028536 | 0.028536 | 0.0 | 4.98 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 3.07 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.11 Other | | 0.05206 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 83 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 : 1377748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377748 -329.76539 -329.76539 129.95286 -9.9182224 28.349987 371.42681 -329.76539 0 1377800 -329.76618 -329.76618 -17.463156 -27.428163 -46.41199 21.450685 -329.76618 0 1377900 -329.7662 -329.7662 0.72827319 0.44820686 0.84791711 0.88869559 -329.7662 0 1378000 -329.7662 -329.7662 0.81879582 0.71454687 1.5957925 0.14604806 -329.7662 0 1378100 -329.7662 -329.7662 0.13019986 1.0084235 -1.2425178 0.62469388 -329.7662 0 1378200 -329.7662 -329.7662 -0.3960163 -0.58570578 -0.10585798 -0.49648514 -329.7662 0 1378300 -329.7662 -329.7662 -0.096809063 -0.095239162 -0.015014019 -0.18017401 -329.7662 0 1378400 -329.7662 -329.7662 -0.13150279 -0.097575632 -0.17446047 -0.12247228 -329.7662 0 1378495 -329.7662 -329.7662 -0.047729863 -0.045622708 -0.03386162 -0.063705262 -329.7662 0 Loop time of 0.583372 on 1 procs for 747 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 = -329.765390769 -329.766199465 -329.766199465 Force two-norm initial, final = 0.477671 0.000112378 Force max component initial, final = 0.461139 7.90898e-05 Final line search alpha, max atom move = 1 7.90898e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48569 | 0.48569 | 0.48569 | 0.0 | 83.25 Neigh | 0.025194 | 0.025194 | 0.025194 | 0.0 | 4.32 Comm | 0.017852 | 0.017852 | 0.017852 | 0.0 | 3.06 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.12 Other | | 0.05382 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1378495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378495 -329.75202 -329.75202 77.696143 11.604372 15.975562 205.50849 -329.75202 0 1378500 -329.75219 -329.75219 -12.624743 -48.518556 -54.150334 64.794659 -329.75219 0 1378600 -329.75228 -329.75228 -0.24000717 0.24711044 -0.82765151 -0.13948044 -329.75228 0 1378700 -329.75228 -329.75228 -0.077161581 -0.0204537 -0.080664854 -0.13036619 -329.75228 0 1378800 -329.75228 -329.75228 0.024120132 0.032351204 -0.00022022072 0.040229413 -329.75228 0 1378874 -329.75228 -329.75228 -0.00051808428 -0.0039745931 0.00029060215 0.0021297381 -329.75228 0 Loop time of 0.304855 on 1 procs for 379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.752023241 -329.75227949 -329.75227949 Force two-norm initial, final = 0.264771 2.01811e-05 Force max component initial, final = 0.255175 5.66207e-06 Final line search alpha, max atom move = 1 5.66207e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25297 | 0.25297 | 0.25297 | 0.0 | 82.98 Neigh | 0.013776 | 0.013776 | 0.013776 | 0.0 | 4.52 Comm | 0.009455 | 0.009455 | 0.009455 | 0.0 | 3.10 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.12 Other | | 0.02822 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1378874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378874 -329.75005 -329.75005 13.379297 4.2290287 3.1541779 32.754685 -329.75005 0 1378900 -329.75007 -329.75007 3.8914314 7.6578213 1.0663979 2.9500749 -329.75007 0 1379000 -329.75007 -329.75007 0.14864912 0.65043819 -0.33105336 0.12656253 -329.75007 0 1379100 -329.75007 -329.75007 0.014146895 -0.11259009 0.17660269 -0.021571918 -329.75007 0 1379197 -329.75007 -329.75007 -0.093329288 -0.093388758 -0.15866422 -0.027934886 -329.75007 0 Loop time of 0.274112 on 1 procs for 323 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.75005487 -329.750074516 -329.750074516 Force two-norm initial, final = 0.0449915 0.000235759 Force max component initial, final = 0.0406736 0.000197026 Final line search alpha, max atom move = 1 0.000197026 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23129 | 0.23129 | 0.23129 | 0.0 | 84.38 Neigh | 0.0075674 | 0.0075674 | 0.0075674 | 0.0 | 2.76 Comm | 0.0083463 | 0.0083463 | 0.0083463 | 0.0 | 3.04 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.11 Other | | 0.02653 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379197 -329.75947 -329.75947 -52.374983 -10.402546 -9.6801409 -137.04226 -329.75947 0 1379200 -329.75949 -329.75949 61.21364 26.48855 24.631437 132.52093 -329.75949 0 1379300 -329.75961 -329.75961 -0.62171373 1.5106605 -0.44491303 -2.9308887 -329.75961 0 1379400 -329.75961 -329.75961 0.023540681 0.48213978 -0.83086624 0.4193485 -329.75961 0 1379500 -329.75961 -329.75961 -0.13427004 -0.68927023 -0.31326747 0.59972758 -329.75961 0 1379600 -329.75961 -329.75961 0.2573423 0.44078601 0.1714316 0.15980929 -329.75961 0 1379700 -329.75961 -329.75961 0.0049173066 -0.0038823591 0.022142751 -0.003508472 -329.75961 0 1379800 -329.75961 -329.75961 0.00010503569 0.00036699486 0.00016511213 -0.00021699991 -329.75961 0 1379900 -329.75961 -329.75961 -1.8399745e-06 0.00026250739 9.0951398e-05 -0.00035897871 -329.75961 0 1380000 -329.75961 -329.75961 4.432809e-08 -6.8872572e-08 1.0777243e-07 9.4084412e-08 -329.75961 0 1380042 -329.75961 -329.75961 -3.8604582e-08 -4.4365687e-08 -2.862379e-08 -4.2824268e-08 -329.75961 0 Loop time of 0.684327 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 = -329.759472971 -329.759607617 -329.759607617 Force two-norm initial, final = 0.177767 8.65724e-11 Force max component initial, final = 0.170176 5.50901e-11 Final line search alpha, max atom move = 1 5.50901e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58322 | 0.58322 | 0.58322 | 0.0 | 85.23 Neigh | 0.012943 | 0.012943 | 0.012943 | 0.0 | 1.89 Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 2.99 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.0667 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1380042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380042 -329.77981 -329.77981 -104.41616 0.55702771 -21.103994 -292.70151 -329.77981 0 1380100 -329.78036 -329.78036 9.8239198 22.400355 -0.51210086 7.5835049 -329.78036 0 1380200 -329.78037 -329.78037 0.37121612 -0.40055069 0.8672086 0.64699045 -329.78037 0 1380300 -329.78037 -329.78037 0.058168254 0.15164003 0.16579097 -0.14292623 -329.78037 0 1380400 -329.78037 -329.78037 -0.016041815 -0.016183934 -0.01333514 -0.018606372 -329.78037 0 1380500 -329.78037 -329.78037 3.1091162e-06 -4.7684575e-07 5.6320953e-06 4.1720991e-06 -329.78037 0 1380600 -329.78037 -329.78037 -5.8724316e-09 -3.9352736e-08 1.4499808e-08 7.2356334e-09 -329.78037 0 1380669 -329.78037 -329.78037 -3.7583886e-08 -7.0233818e-08 -2.0342514e-08 -2.2175325e-08 -329.78037 0 Loop time of 0.529738 on 1 procs for 627 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 = -329.779813953 -329.780373527 -329.780373527 Force two-norm initial, final = 0.377142 9.49632e-11 Force max component initial, final = 0.363453 8.72012e-11 Final line search alpha, max atom move = 1 8.72012e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43819 | 0.43819 | 0.43819 | 0.0 | 82.72 Neigh | 0.02392 | 0.02392 | 0.02392 | 0.0 | 4.52 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 3.18 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.05008 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380669 -329.81033 -329.81033 -147.39486 26.79328 -31.892026 -437.08582 -329.81033 0 1380700 -329.81154 -329.81154 1.7882219 -1.8203846 -0.39048049 7.5755307 -329.81154 0 1380800 -329.81158 -329.81158 0.26853948 0.45336214 0.14714657 0.20510972 -329.81158 0 1380900 -329.81158 -329.81158 -0.0081763804 -0.052108128 -0.063550654 0.091129641 -329.81158 0 1381000 -329.81158 -329.81158 -0.0044252278 0.051109725 -0.025711943 -0.038673465 -329.81158 0 1381100 -329.81158 -329.81158 -0.0024092178 -0.0036000731 -0.0052069526 0.0015793724 -329.81158 0 1381200 -329.81158 -329.81158 -7.8781871e-06 -2.8931045e-05 -1.4476118e-05 1.9772602e-05 -329.81158 0 1381251 -329.81158 -329.81158 -1.0059903e-07 5.4010563e-08 -1.7414072e-07 -1.8166693e-07 -329.81158 0 Loop time of 0.458909 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.810333514 -329.811580793 -329.811580793 Force two-norm initial, final = 0.563693 1.67004e-09 Force max component initial, final = 0.542687 6.17982e-10 Final line search alpha, max atom move = 1 6.17982e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3828 | 0.3828 | 0.3828 | 0.0 | 83.42 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 4.01 Comm | 0.014153 | 0.014153 | 0.014153 | 0.0 | 3.08 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.12 Other | | 0.04289 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1381251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381251 -329.85054 -329.85054 -193.33567 40.735564 -42.421402 -578.32118 -329.85054 0 1381300 -329.85271 -329.85271 -4.5316741 -2.1875836 -2.1765424 -9.2308964 -329.85271 0 1381400 -329.85275 -329.85275 1.6729881 0.68226711 2.3203966 2.0163005 -329.85275 0 1381500 -329.85276 -329.85276 0.26912964 -1.237182 1.4326513 0.6119196 -329.85276 0 1381600 -329.85276 -329.85276 -0.026214705 -0.33566147 0.47053918 -0.21352183 -329.85276 0 1381700 -329.85276 -329.85276 0.00013029501 -0.0058756355 0.012563212 -0.0062966913 -329.85276 0 1381800 -329.85276 -329.85276 9.9039496e-06 6.2666329e-05 0.0006163508 -0.00064930528 -329.85276 0 1381900 -329.85276 -329.85276 4.655237e-06 1.857589e-05 3.3118338e-05 -3.7728516e-05 -329.85276 0 1382000 -329.85276 -329.85276 5.3311433e-07 1.4309797e-06 1.4026828e-06 -1.2343195e-06 -329.85276 0 1382050 -329.85276 -329.85276 1.5783155e-09 -1.3901201e-09 -1.6392553e-09 7.7643221e-09 -329.85276 0 Loop time of 0.592163 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.850542547 -329.852755653 -329.852755653 Force two-norm initial, final = 0.745846 1.96641e-11 Force max component initial, final = 0.71795 9.63966e-12 Final line search alpha, max atom move = 1 9.63966e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49346 | 0.49346 | 0.49346 | 0.0 | 83.33 Neigh | 0.026182 | 0.026182 | 0.026182 | 0.0 | 4.42 Comm | 0.018181 | 0.018181 | 0.018181 | 0.0 | 3.07 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.12 Other | | 0.05351 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1382050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382050 -329.90053 -329.90053 -243.81084 36.98579 -51.953291 -716.46501 -329.90053 0 1382100 -329.90388 -329.90388 33.468661 47.752255 32.515508 20.138219 -329.90388 0 1382200 -329.90399 -329.90399 -0.25851986 0.18734481 -0.45277518 -0.51012919 -329.90399 0 1382300 -329.90399 -329.90399 -0.31048698 -0.39577313 0.15150692 -0.68719475 -329.90399 0 1382400 -329.90399 -329.90399 -0.02739848 -0.051675566 0.0065443246 -0.037064199 -329.90399 0 1382500 -329.90399 -329.90399 -0.0018334343 -0.0016657122 -0.0017503868 -0.0020842038 -329.90399 0 1382600 -329.90399 -329.90399 -2.9756165e-06 -3.5658406e-06 -2.4479567e-06 -2.9130521e-06 -329.90399 0 1382649 -329.90399 -329.90399 -3.9527509e-09 8.0446663e-09 6.4290321e-10 -2.0545822e-08 -329.90399 0 Loop time of 0.462002 on 1 procs for 599 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 = -329.900531904 -329.903992195 -329.903992195 Force two-norm initial, final = 0.922518 3.45714e-11 Force max component initial, final = 0.889291 2.55044e-11 Final line search alpha, max atom move = 1 2.55044e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38395 | 0.38395 | 0.38395 | 0.0 | 83.10 Neigh | 0.020713 | 0.020713 | 0.020713 | 0.0 | 4.48 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 3.06 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.12 Other | | 0.04255 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1382649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382649 -329.9605 -329.9605 -287.60901 33.718664 -57.329672 -839.21602 -329.9605 0 1382700 -329.96518 -329.96518 -5.6049067 -20.775581 5.5898614 -1.6290009 -329.96518 0 1382800 -329.96536 -329.96536 0.30821361 0.43853322 0.46281874 0.023288875 -329.96536 0 1382900 -329.96536 -329.96536 0.036926622 0.26044543 0.54822265 -0.69788821 -329.96536 0 1383000 -329.96537 -329.96537 0.031185678 0.031208668 0.030113683 0.032234685 -329.96537 0 1383100 -329.96537 -329.96537 -0.00012125677 -0.0014465778 0.00018306237 0.00089974511 -329.96537 0 1383200 -329.96537 -329.96537 3.9850674e-05 1.3104253e-05 5.9260458e-05 4.7187312e-05 -329.96537 0 1383300 -329.96537 -329.96537 3.7233828e-08 1.6945784e-07 7.6779099e-08 -1.3453545e-07 -329.96537 0 1383368 -329.96537 -329.96537 5.97484e-08 7.4234e-08 4.5359121e-08 5.965208e-08 -329.96537 0 Loop time of 0.538926 on 1 procs for 719 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960503558 -329.965365017 -329.965365017 Force two-norm initial, final = 1.07948 1.31401e-10 Force max component initial, final = 1.04142 9.20835e-11 Final line search alpha, max atom move = 1 9.20835e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44038 | 0.44038 | 0.44038 | 0.0 | 81.71 Neigh | 0.033153 | 0.033153 | 0.033153 | 0.0 | 6.15 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 3.11 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.11 Other | | 0.04786 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1383368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383368 -330.02963 -330.02963 -313.31915 43.921704 -56.479396 -927.39975 -330.02963 0 1383400 -330.03543 -330.03543 8.6461521 25.979955 -3.6831788 3.6416796 -330.03543 0 1383500 -330.03574 -330.03574 7.7255048 2.4932023 3.2051513 17.478161 -330.03574 0 1383600 -330.03577 -330.03577 -1.0359809 -4.0330791 5.9606886 -5.0355524 -330.03577 0 1383700 -330.03577 -330.03577 -0.32239421 0.18431154 -0.97831867 -0.17317549 -330.03577 0 1383800 -330.03577 -330.03577 0.010046978 0.059831291 -0.035967191 0.0062768342 -330.03577 0 1383825 -330.03577 -330.03577 -0.045993564 -0.04388926 -0.045261482 -0.048829952 -330.03577 0 Loop time of 0.362088 on 1 procs for 457 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 = -330.029628325 -330.035770859 -330.035770859 Force two-norm initial, final = 1.19313 9.90134e-05 Force max component initial, final = 1.15055 6.05897e-05 Final line search alpha, max atom move = 1 6.05897e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27761 | 0.27761 | 0.27761 | 0.0 | 76.67 Neigh | 0.042671 | 0.042671 | 0.042671 | 0.0 | 11.78 Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 3.39 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.10 Other | | 0.02909 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1383825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383825 -330.10512 -330.10512 -321.23108 55.828185 -52.517073 -967.00435 -330.10512 0 1383900 -330.11198 -330.11198 -26.902484 -33.591396 -19.960204 -27.155853 -330.11198 0 1384000 -330.11214 -330.11214 3.0205418 9.0240403 0.4941356 -0.45655049 -330.11214 0 1384100 -330.11214 -330.11214 -0.0097096009 -1.6553801 0.33178884 1.2944625 -330.11214 0 1384200 -330.11214 -330.11214 -0.40374893 -0.30525826 -1.0671465 0.16115794 -330.11214 0 1384300 -330.11214 -330.11214 -0.0061369526 -0.0062786816 -0.0038174103 -0.0083147657 -330.11214 0 1384400 -330.11214 -330.11214 -0.0011483075 -0.0014655131 -2.6166546e-05 -0.0019532429 -330.11214 0 1384439 -330.11214 -330.11214 0.00015077064 0.00011892954 0.00013791205 0.00019547034 -330.11214 0 Loop time of 0.482191 on 1 procs for 614 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.105115429 -330.112143012 -330.112143012 Force two-norm initial, final = 1.24573 4.30585e-07 Force max component initial, final = 1.19934 2.42487e-07 Final line search alpha, max atom move = 1 2.42487e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39166 | 0.39166 | 0.39166 | 0.0 | 81.22 Neigh | 0.030846 | 0.030846 | 0.030846 | 0.0 | 6.40 Comm | 0.015206 | 0.015206 | 0.015206 | 0.0 | 3.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.04378 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1384439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384439 -330.1822 -330.1822 -317.42292 50.921255 -49.18161 -954.00841 -330.1822 0 1384500 -330.18943 -330.18943 -3.5976093 -3.6784309 2.7045105 -9.8189075 -330.18943 0 1384600 -330.18952 -330.18952 -0.29971514 -0.39957881 0.08666517 -0.5862318 -330.18952 0 1384700 -330.18953 -330.18953 1.4038386 0.91321306 0.86962509 2.4286776 -330.18953 0 1384800 -330.18953 -330.18953 -0.0060797265 0.12131648 -0.022111816 -0.11744385 -330.18953 0 1384900 -330.18953 -330.18953 0.031448628 0.011026317 0.099419914 -0.016100347 -330.18953 0 1385000 -330.18953 -330.18953 0.028493663 -0.019763564 0.17249896 -0.067254408 -330.18953 0 1385100 -330.18953 -330.18953 0.008287391 -0.010138236 0.024564552 0.010435857 -330.18953 0 1385200 -330.18953 -330.18953 -0.005831307 0.0055976335 0.0033309112 -0.026422466 -330.18953 0 1385300 -330.18953 -330.18953 -1.5949911e-06 1.5194383e-05 3.4752524e-05 -5.473188e-05 -330.18953 0 1385372 -330.18953 -330.18953 1.5797688e-10 -1.4802607e-08 -2.2251688e-08 3.7528226e-08 -330.18953 0 Loop time of 0.726198 on 1 procs for 933 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.182198208 -330.189525672 -330.189525672 Force two-norm initial, final = 1.23074 8.84161e-11 Force max component initial, final = 1.18289 4.65429e-11 Final line search alpha, max atom move = 1 4.65429e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59968 | 0.59968 | 0.59968 | 0.0 | 82.58 Neigh | 0.036598 | 0.036598 | 0.036598 | 0.0 | 5.04 Comm | 0.022534 | 0.022534 | 0.022534 | 0.0 | 3.10 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.12 Other | | 0.06633 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1385372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385372 -330.25465 -330.25465 -303.14572 22.82709 -46.837916 -885.42635 -330.25465 0 1385400 -330.26113 -330.26113 8.6382384 30.425597 -22.066538 17.555656 -330.26113 0 1385500 -330.26148 -330.26148 10.165895 14.956829 -2.7293333 18.270188 -330.26148 0 1385600 -330.26151 -330.26151 0.88039581 -0.41225398 5.0055023 -1.9520609 -330.26151 0 1385700 -330.26151 -330.26151 0.87543869 0.90870954 1.4885759 0.22903065 -330.26151 0 1385800 -330.26151 -330.26151 -0.00021700341 -0.0010622668 0.00039299717 1.8259382e-05 -330.26151 0 1385900 -330.26151 -330.26151 -6.0918018e-05 -4.7133032e-06 -0.00033135752 0.00015331677 -330.26151 0 1386000 -330.26151 -330.26151 -2.3726985e-06 -4.0680422e-06 -1.2333507e-06 -1.8167027e-06 -330.26151 0 1386052 -330.26151 -330.26151 4.3450534e-09 -3.2007968e-07 1.3047732e-07 2.0263753e-07 -330.26151 0 Loop time of 0.538129 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 = -330.254649832 -330.261509407 -330.261509407 Force two-norm initial, final = 1.14332 5.1797e-10 Force max component initial, final = 1.09756 3.96559e-10 Final line search alpha, max atom move = 1 3.96559e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42519 | 0.42519 | 0.42519 | 0.0 | 79.01 Neigh | 0.04773 | 0.04773 | 0.04773 | 0.0 | 8.87 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 3.26 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.04693 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 146 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 : 1386052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386052 -330.3153 -330.3153 -268.83434 -20.289548 -41.503823 -744.70964 -330.3153 0 1386100 -330.32052 -330.32052 -2.7234815 -4.5759385 -4.2667963 0.6722901 -330.32052 0 1386200 -330.32068 -330.32068 0.87490041 0.95495357 0.93431418 0.73543347 -330.32068 0 1386300 -330.32068 -330.32068 -0.070900642 -0.028747497 0.5238397 -0.70779413 -330.32068 0 1386400 -330.32068 -330.32068 0.20138748 0.57209791 -0.14532185 0.17738638 -330.32068 0 1386500 -330.32068 -330.32068 -0.0076294882 -0.0091691441 -0.0067874927 -0.0069318279 -330.32068 0 1386600 -330.32068 -330.32068 -7.2636417e-05 4.0550513e-05 5.4556601e-05 -0.00031301636 -330.32068 0 1386700 -330.32068 -330.32068 0.00016772564 0.00018744812 0.00013591554 0.00017981325 -330.32068 0 1386800 -330.32068 -330.32068 -5.2995208e-08 -8.3898476e-07 1.1161128e-06 -4.3611365e-07 -330.32068 0 1386850 -330.32068 -330.32068 -2.9544403e-09 3.6470661e-09 -3.7874501e-09 -8.7229368e-09 -330.32068 0 Loop time of 0.671491 on 1 procs for 798 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 = -330.315298705 -330.320683579 -330.320683579 Force two-norm initial, final = 0.963415 1.45473e-11 Force max component initial, final = 0.922888 1.08122e-11 Final line search alpha, max atom move = 1 1.08122e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53772 | 0.53772 | 0.53772 | 0.0 | 80.08 Neigh | 0.049364 | 0.049364 | 0.049364 | 0.0 | 7.35 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 3.24 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.12 Other | | 0.06173 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 127 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 : 1386850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386850 -330.35679 -330.35679 -194.06721 -57.20566 -26.050437 -498.94554 -330.35679 0 1386900 -330.35953 -330.35953 -11.515983 -1.1822042 -9.6721071 -23.693637 -330.35953 0 1387000 -330.35962 -330.35962 -0.57412633 3.0220094 -0.31185654 -4.4325319 -330.35962 0 1387100 -330.35962 -330.35962 -0.5252741 -1.165246 0.17450736 -0.58508369 -330.35962 0 1387200 -330.35962 -330.35962 -0.13027648 -0.15327017 -0.088979681 -0.14857957 -330.35962 0 1387300 -330.35962 -330.35962 0.048496155 0.050198063 0.098503603 -0.0032132018 -330.35962 0 1387400 -330.35962 -330.35962 0.014791818 0.017736325 0.016260805 0.010378323 -330.35962 0 1387500 -330.35962 -330.35962 0.011682417 -0.011182545 0.013345407 0.03288439 -330.35962 0 1387600 -330.35962 -330.35962 -5.880385e-05 -0.00060387739 -0.00019748343 0.00062494927 -330.35962 0 1387700 -330.35962 -330.35962 -1.7130405e-06 -1.7525987e-06 -1.624254e-06 -1.7622687e-06 -330.35962 0 1387800 -330.35962 -330.35962 -8.0302995e-08 -4.8424401e-09 -2.4558719e-07 9.5206453e-09 -330.35962 0 1387848 -330.35962 -330.35962 3.6868477e-09 3.3126338e-09 4.5366178e-09 3.2112915e-09 -330.35962 0 Loop time of 0.807953 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356789123 -330.359621689 -330.359621689 Force two-norm initial, final = 0.650646 8.65803e-12 Force max component initial, final = 0.618174 5.61949e-12 Final line search alpha, max atom move = 1 5.61949e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66943 | 0.66943 | 0.66943 | 0.0 | 82.86 Neigh | 0.035485 | 0.035485 | 0.035485 | 0.0 | 4.39 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 3.09 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.13 Other | | 0.07683 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1387848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387848 -330.37332 -330.37332 -58.109281 -60.916252 9.3826468 -122.79424 -330.37332 0 1387900 -330.37369 -330.37369 12.679994 15.064871 19.301199 3.6739117 -330.37369 0 1388000 -330.37371 -330.37371 -1.2612117 -2.4124185 -1.5651286 0.193912 -330.37371 0 1388100 -330.37372 -330.37372 -0.021765411 0.33099395 -1.2869202 0.89063006 -330.37372 0 1388200 -330.37372 -330.37372 0.048744599 0.11205213 0.093416985 -0.059235323 -330.37372 0 1388300 -330.37372 -330.37372 0.00011460245 -0.0015226345 -0.00096530335 0.0028317452 -330.37372 0 1388400 -330.37372 -330.37372 -0.0028991417 -0.0025398012 -0.0028464573 -0.0033111667 -330.37372 0 1388500 -330.37372 -330.37372 -0.00028628317 8.077428e-05 -1.2665704e-05 -0.00092695809 -330.37372 0 1388532 -330.37372 -330.37372 8.0132523e-05 0.00011592725 0.00012418695 2.8337384e-07 -330.37372 0 Loop time of 0.567034 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 = -330.37331974 -330.373715397 -330.373715397 Force two-norm initial, final = 0.183692 5.04213e-07 Force max component initial, final = 0.152108 1.53818e-07 Final line search alpha, max atom move = 1 1.53818e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46573 | 0.46573 | 0.46573 | 0.0 | 82.13 Neigh | 0.029339 | 0.029339 | 0.029339 | 0.0 | 5.17 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 3.13 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.12 Other | | 0.05342 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388532 -330.3614 -330.3614 131.36476 -40.368472 71.564717 362.89804 -330.3614 0 1388600 -330.36253 -330.36253 8.7189495 14.92069 -2.2788033 13.514962 -330.36253 0 1388700 -330.36255 -330.36255 0.11656218 0.013145123 0.85608805 -0.51954664 -330.36255 0 1388800 -330.36255 -330.36255 0.31632004 0.67710082 -0.1223635 0.39422281 -330.36255 0 1388900 -330.36255 -330.36255 -1.0336588 -1.499165 -0.75063144 -0.85117998 -330.36255 0 1389000 -330.36255 -330.36255 0.00071557326 0.0020130579 -6.5612738e-05 0.00019927463 -330.36255 0 1389100 -330.36255 -330.36255 8.5650791e-05 1.3686493e-05 0.00011364246 0.00012962341 -330.36255 0 1389142 -330.36255 -330.36255 1.9308792e-06 1.8756011e-06 1.5357419e-06 2.3812945e-06 -330.36255 0 Loop time of 0.494444 on 1 procs for 610 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 = -330.361399696 -330.362554384 -330.362554384 Force two-norm initial, final = 0.480124 4.28301e-09 Force max component initial, final = 0.449503 2.94927e-09 Final line search alpha, max atom move = 1 2.94927e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41122 | 0.41122 | 0.41122 | 0.0 | 83.17 Neigh | 0.020264 | 0.020264 | 0.020264 | 0.0 | 4.10 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 3.08 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.12 Other | | 0.04702 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1389142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389142 -330.32602 -330.32602 238.28527 -61.274198 115.48798 660.64201 -330.32602 0 1389200 -330.32927 -330.32927 -9.5826628 -0.14265086 -9.4111867 -19.194151 -330.32927 0 1389300 -330.32934 -330.32934 0.99720491 -3.6907651 4.0098579 2.672522 -330.32934 0 1389400 -330.32934 -330.32934 0.061310026 -0.016082574 -0.59920511 0.79921777 -330.32934 0 1389500 -330.32934 -330.32934 -0.002612604 -0.006320817 -0.010313953 0.008796958 -330.32934 0 1389600 -330.32934 -330.32934 0.063372887 0.11537664 0.031349375 0.043392641 -330.32934 0 1389689 -330.32934 -330.32934 -0.00016292888 -4.815145e-05 -0.001983344 0.0015427088 -330.32934 0 Loop time of 0.441048 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.326021196 -330.329337767 -330.329337767 Force two-norm initial, final = 0.867685 3.52027e-06 Force max component initial, final = 0.818383 2.45713e-06 Final line search alpha, max atom move = 1 2.45713e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35423 | 0.35423 | 0.35423 | 0.0 | 80.32 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 7.15 Comm | 0.014076 | 0.014076 | 0.014076 | 0.0 | 3.19 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.12 Other | | 0.04056 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1389689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389689 -330.27601 -330.27601 282.4466 -92.493993 136.54526 803.28855 -330.27601 0 1389700 -330.28014 -330.28014 -122.04782 -222.71128 -79.985631 -63.446541 -330.28014 0 1389800 -330.28067 -330.28067 -0.7832889 -3.5404095 -0.98091964 2.1714625 -330.28067 0 1389900 -330.28068 -330.28068 0.97369187 1.2401655 1.1377503 0.54315981 -330.28068 0 1390000 -330.28068 -330.28068 0.25450106 0.62665161 -0.15788406 0.29473562 -330.28068 0 1390100 -330.28068 -330.28068 0.00066768317 -0.0098913176 0.007851439 0.0040429281 -330.28068 0 1390200 -330.28068 -330.28068 0.00012178126 0.001727637 -0.00082083976 -0.00054145351 -330.28068 0 1390300 -330.28068 -330.28068 4.1905218e-06 -9.881121e-07 7.5413572e-06 6.0183204e-06 -330.28068 0 1390400 -330.28068 -330.28068 -1.7376922e-09 3.4678568e-09 -8.1914518e-09 -4.894815e-10 -330.28068 0 1390441 -330.28068 -330.28068 7.7280778e-09 -3.8476507e-08 5.8115255e-08 3.5454848e-09 -330.28068 0 Loop time of 0.658275 on 1 procs for 752 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 = -330.276013518 -330.280677722 -330.280677722 Force two-norm initial, final = 1.05645 1.03116e-10 Force max component initial, final = 0.995254 7.2011e-11 Final line search alpha, max atom move = 1 7.2011e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54231 | 0.54231 | 0.54231 | 0.0 | 82.38 Neigh | 0.029811 | 0.029811 | 0.029811 | 0.0 | 4.53 Comm | 0.020656 | 0.020656 | 0.020656 | 0.0 | 3.14 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.12 Other | | 0.0645 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 1390441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390441 -330.21853 -330.21853 293.22921 -113.61794 141.91018 851.3954 -330.21853 0 1390500 -330.22351 -330.22351 -36.723824 -55.134744 -35.891553 -19.145174 -330.22351 0 1390600 -330.22358 -330.22358 -0.72580018 -0.72378867 -1.0668045 -0.38680735 -330.22358 0 1390700 -330.22358 -330.22358 0.26701493 0.61015809 0.016437945 0.17444877 -330.22358 0 1390800 -330.22358 -330.22358 0.062588342 0.11121002 -0.0033275575 0.079882562 -330.22358 0 1390900 -330.22358 -330.22358 0.049993572 0.06219013 0.019557169 0.068233416 -330.22358 0 1391000 -330.22358 -330.22358 0.04448781 0.070720429 0.019943569 0.042799433 -330.22358 0 1391100 -330.22358 -330.22358 0.0022244071 0.0031579588 0.0018532777 0.0016619849 -330.22358 0 1391200 -330.22358 -330.22358 -1.7947551e-05 -6.3647441e-05 3.062472e-05 -2.0819933e-05 -330.22358 0 1391300 -330.22358 -330.22358 6.3579902e-09 -3.5266043e-08 3.7015707e-08 1.7324307e-08 -330.22358 0 1391368 -330.22358 -330.22358 1.4026794e-08 1.5911456e-08 1.4706897e-08 1.1462031e-08 -330.22358 0 Loop time of 0.67356 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.218525158 -330.223582503 -330.223582503 Force two-norm initial, final = 1.12107 3.04092e-11 Force max component initial, final = 1.05506 1.9727e-11 Final line search alpha, max atom move = 1 1.9727e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56723 | 0.56723 | 0.56723 | 0.0 | 84.21 Neigh | 0.023208 | 0.023208 | 0.023208 | 0.0 | 3.45 Comm | 0.021104 | 0.021104 | 0.021104 | 0.0 | 3.13 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.12 Other | | 0.06102 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1391368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391368 -330.26925 -330.26925 -200.55209 -41.686038 -2.9552542 -557.01497 -330.26925 0 1391400 -330.27164 -330.27164 22.446505 6.1222401 31.836311 29.380965 -330.27164 0 1391500 -330.27174 -330.27174 2.4062183 2.7926673 4.2388093 0.18717815 -330.27174 0 1391600 -330.27174 -330.27174 0.31989481 -0.350901 0.21386744 1.096718 -330.27174 0 1391700 -330.27174 -330.27174 0.0006448753 0.0039989518 -0.0086887731 0.0066244472 -330.27174 0 1391800 -330.27174 -330.27174 -0.034835219 -0.0048873962 -0.070364423 -0.029253839 -330.27174 0 1391900 -330.27174 -330.27174 -0.0004612535 -0.00055109228 -0.0032539698 0.0024213016 -330.27174 0 1392000 -330.27174 -330.27174 -4.9688975e-05 -0.00037541415 1.1364284e-05 0.00021498294 -330.27174 0 1392100 -330.27174 -330.27174 -1.6532466e-08 -1.8912628e-06 1.5140665e-06 3.2759889e-07 -330.27174 0 1392129 -330.27174 -330.27174 1.5313757e-06 1.0207138e-06 2.0983985e-06 1.4750147e-06 -330.27174 0 Loop time of 0.537749 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.269250383 -330.271740245 -330.271740245 Force two-norm initial, final = 0.720628 5.36657e-09 Force max component initial, final = 0.690396 2.60023e-09 Final line search alpha, max atom move = 1 2.60023e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45272 | 0.45272 | 0.45272 | 0.0 | 84.19 Neigh | 0.019775 | 0.019775 | 0.019775 | 0.0 | 3.68 Comm | 0.016309 | 0.016309 | 0.016309 | 0.0 | 3.03 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.04816 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 1392129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392129 -330.21119 -330.21119 272.05306 -129.61322 159.12425 786.64815 -330.21119 0 1392200 -330.21545 -330.21545 -1.9251887 4.6670583 -6.6550268 -3.7875976 -330.21545 0 1392300 -330.21551 -330.21551 0.23316344 0.24885448 0.016297431 0.4343384 -330.21551 0 1392400 -330.21551 -330.21551 -0.014345426 -0.17273144 0.095321425 0.034373739 -330.21551 0 1392500 -330.21551 -330.21551 -0.0014399594 -0.0019039289 -0.00080599501 -0.0016099543 -330.21551 0 1392600 -330.21551 -330.21551 1.3195634e-07 -2.2478921e-08 -1.1930269e-07 5.3765064e-07 -330.21551 0 1392700 -330.21551 -330.21551 1.5458364e-09 -1.2545565e-08 1.0402274e-08 6.780801e-09 -330.21551 0 1392759 -330.21551 -330.21551 7.1541007e-09 1.209642e-08 3.6837129e-09 5.6821693e-09 -330.21551 0 Loop time of 0.487954 on 1 procs for 630 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 = -330.211190406 -330.215508329 -330.215508329 Force two-norm initial, final = 1.04615 2.1185e-11 Force max component initial, final = 0.974867 1.49973e-11 Final line search alpha, max atom move = 1 1.49973e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41128 | 0.41128 | 0.41128 | 0.0 | 84.29 Neigh | 0.022534 | 0.022534 | 0.022534 | 0.0 | 4.62 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 2.84 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.10 Other | | 0.03966 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1392759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392759 -330.15655 -330.15655 255.81246 -114.19231 144.74418 736.88551 -330.15655 0 1392800 -330.16015 -330.16015 -30.281518 -46.188288 -20.725934 -23.930333 -330.16015 0 1392900 -330.16025 -330.16025 7.0102288 8.4975399 6.1762625 6.356884 -330.16025 0 1393000 -330.16026 -330.16026 -0.37419794 -0.26056634 -0.73142658 -0.13060091 -330.16026 0 1393100 -330.16026 -330.16026 -0.093974223 -0.095116771 -0.027381305 -0.15942459 -330.16026 0 1393200 -330.16026 -330.16026 -0.14969946 -0.17728125 -0.015690137 -0.25612699 -330.16026 0 1393300 -330.16026 -330.16026 -0.023688915 -0.031814921 -0.012730055 -0.02652177 -330.16026 0 1393400 -330.16026 -330.16026 -0.017104241 -0.005234305 0.0091934078 -0.055271826 -330.16026 0 1393500 -330.16026 -330.16026 -0.0041096767 0.0074726175 -0.0091213072 -0.01068034 -330.16026 0 1393600 -330.16026 -330.16026 -0.0010006386 -0.00090885642 -0.00069893324 -0.0013941261 -330.16026 0 1393700 -330.16026 -330.16026 -7.7053826e-07 4.8356534e-06 -1.2986238e-06 -5.8486444e-06 -330.16026 0 1393800 -330.16026 -330.16026 1.8504061e-08 -1.2179769e-08 5.5447279e-08 1.2244674e-08 -330.16026 0 1393871 -330.16026 -330.16026 -1.0225141e-09 -6.072945e-09 3.8937629e-09 -8.8836011e-10 -330.16026 0 Loop time of 0.796254 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.156554028 -330.160255301 -330.160255301 Force two-norm initial, final = 0.977101 9.43224e-12 Force max component initial, final = 0.913368 7.53033e-12 Final line search alpha, max atom move = 1 7.53033e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6645 | 0.6645 | 0.6645 | 0.0 | 83.45 Neigh | 0.035288 | 0.035288 | 0.035288 | 0.0 | 4.43 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 3.06 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.12 Other | | 0.07095 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 1393871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393871 -330.10724 -330.10724 231.42366 -82.741944 126.18413 650.82879 -330.10724 0 1393900 -330.10998 -330.10998 -26.824433 -54.056786 -8.6222149 -17.794297 -330.10998 0 1394000 -330.11008 -330.11008 -4.0048585 -10.460492 3.4510018 -5.0050856 -330.11008 0 1394100 -330.11009 -330.11009 -0.10415458 -2.4188365 2.6744838 -0.56811103 -330.11009 0 1394200 -330.11009 -330.11009 -0.06804881 0.61829952 -0.63714473 -0.18530122 -330.11009 0 1394300 -330.11009 -330.11009 -0.26782474 -0.054671088 -0.75545164 0.0066485114 -330.11009 0 1394373 -330.11009 -330.11009 0.0078549553 0.0088187111 0.0033451451 0.01140101 -330.11009 0 Loop time of 0.395741 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 = -330.107244909 -330.11008637 -330.11008637 Force two-norm initial, final = 0.859209 2.09682e-05 Force max component initial, final = 0.806847 1.41326e-05 Final line search alpha, max atom move = 1 1.41326e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31519 | 0.31519 | 0.31519 | 0.0 | 79.64 Neigh | 0.033113 | 0.033113 | 0.033113 | 0.0 | 8.37 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 3.23 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.11 Other | | 0.03414 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1394373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394373 -330.06596 -330.06596 196.74528 -49.987341 102.74157 537.48163 -330.06596 0 1394400 -330.06779 -330.06779 -14.077151 -39.031896 13.403279 -16.602838 -330.06779 0 1394500 -330.06788 -330.06788 5.9079652 14.083512 -0.23683236 3.8772154 -330.06788 0 1394600 -330.06788 -330.06788 -0.60830713 -0.45314089 0.014938377 -1.3867189 -330.06788 0 1394700 -330.06788 -330.06788 -0.11806234 0.12249148 -0.2533293 -0.22334919 -330.06788 0 1394800 -330.06788 -330.06788 0.00021483048 -0.00010519151 0.0010032562 -0.0002535733 -330.06788 0 1394900 -330.06788 -330.06788 -6.4415648e-06 -1.548356e-05 2.1431973e-05 -2.5273108e-05 -330.06788 0 1395000 -330.06788 -330.06788 -3.4633106e-06 -3.4817064e-06 -2.2331739e-06 -4.6750514e-06 -330.06788 0 1395071 -330.06788 -330.06788 -5.873492e-08 -1.3401353e-08 -7.5431514e-08 -8.7371892e-08 -330.06788 0 Loop time of 0.557286 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.065964028 -330.067883321 -330.067883321 Force two-norm initial, final = 0.706525 5.33762e-10 Force max component initial, final = 0.666443 1.49175e-10 Final line search alpha, max atom move = 1 1.49175e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47241 | 0.47241 | 0.47241 | 0.0 | 84.77 Neigh | 0.022737 | 0.022737 | 0.022737 | 0.0 | 4.08 Comm | 0.015651 | 0.015651 | 0.015651 | 0.0 | 2.81 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.10 Other | | 0.04579 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1395071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395071 -330.03428 -330.03428 152.82534 -22.505636 74.998346 405.98332 -330.03428 0 1395100 -330.03531 -330.03531 -14.620557 -9.3974695 -27.833643 -6.6305579 -330.03531 0 1395200 -330.03537 -330.03537 0.51238521 6.2665755 -8.1115905 3.3821706 -330.03537 0 1395300 -330.03537 -330.03537 -0.13395797 -0.15056477 -0.094501034 -0.15680811 -330.03537 0 1395400 -330.03537 -330.03537 0.0028623327 0.0030751947 0.0029621947 0.0025496087 -330.03537 0 1395449 -330.03537 -330.03537 -0.0024444734 -0.0025624269 -0.0026421387 -0.0021288545 -330.03537 0 Loop time of 0.30713 on 1 procs for 378 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 = -330.034280756 -330.035369859 -330.035369859 Force two-norm initial, final = 0.531444 5.28611e-06 Force max component initial, final = 0.50347 3.27697e-06 Final line search alpha, max atom move = 1 3.27697e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24173 | 0.24173 | 0.24173 | 0.0 | 78.71 Neigh | 0.028169 | 0.028169 | 0.028169 | 0.0 | 9.17 Comm | 0.010128 | 0.010128 | 0.010128 | 0.0 | 3.30 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.10 Other | | 0.02672 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1395449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395449 -330.0132 -330.0132 103.70526 0.20896721 46.252935 264.65386 -330.0132 0 1395500 -330.01365 -330.01365 7.260402 19.275887 7.4424093 -4.9370904 -330.01365 0 1395600 -330.01366 -330.01366 1.1046686 0.709736 1.4770234 1.1272465 -330.01366 0 1395700 -330.01366 -330.01366 -0.33923735 -0.021240321 -0.85972656 -0.13674516 -330.01366 0 1395800 -330.01366 -330.01366 0.097334104 0.16926267 0.00785177 0.11488787 -330.01366 0 1395900 -330.01366 -330.01366 -0.00011287609 0.00025646941 -0.00044839362 -0.00014670406 -330.01366 0 1396000 -330.01366 -330.01366 -6.4914107e-06 -5.1335032e-06 1.0415196e-05 -2.4755926e-05 -330.01366 0 1396053 -330.01366 -330.01366 8.289519e-07 1.6662243e-06 1.181582e-06 -3.609506e-07 -330.01366 0 Loop time of 0.431152 on 1 procs for 604 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 = -330.013198682 -330.01366004 -330.01366004 Force two-norm initial, final = 0.345098 2.62147e-09 Force max component initial, final = 0.328244 2.06679e-09 Final line search alpha, max atom move = 1 2.06679e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36531 | 0.36531 | 0.36531 | 0.0 | 84.73 Neigh | 0.013853 | 0.013853 | 0.013853 | 0.0 | 3.21 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 2.96 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.03864 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 41 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 : 1396053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396053 -330.00349 -330.00349 46.543226 5.9260259 18.329674 115.37398 -330.00349 0 1396100 -330.00358 -330.00358 -0.60759165 -2.6029179 0.014215212 0.76592776 -330.00358 0 1396200 -330.00358 -330.00358 -0.015594549 0.15204035 -0.15136647 -0.047457534 -330.00358 0 1396300 -330.00358 -330.00358 0.47987762 0.10036577 0.31920067 1.0200664 -330.00358 0 1396400 -330.00358 -330.00358 0.010952872 -0.053224988 0.062469435 0.023614171 -330.00358 0 1396500 -330.00358 -330.00358 0.0004656301 -0.0020459473 0.001146267 0.0022965707 -330.00358 0 1396536 -330.00358 -330.00358 9.32578e-05 0.00053252442 -0.00020760834 -4.5142678e-05 -330.00358 0 Loop time of 0.342199 on 1 procs for 483 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 = -330.003488389 -330.003579523 -330.003579523 Force two-norm initial, final = 0.150202 7.62101e-07 Force max component initial, final = 0.143108 6.60562e-07 Final line search alpha, max atom move = 1 6.60562e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29066 | 0.29066 | 0.29066 | 0.0 | 84.94 Neigh | 0.01027 | 0.01027 | 0.01027 | 0.0 | 3.00 Comm | 0.010181 | 0.010181 | 0.010181 | 0.0 | 2.98 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.11 Other | | 0.03063 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1396536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396536 -330.00545 -330.00545 -17.487402 -5.4000661 -8.8944087 -38.167732 -330.00545 0 1396600 -330.00548 -330.00548 -0.16240599 -0.73761143 -0.16128172 0.41167518 -330.00548 0 1396700 -330.00548 -330.00548 -0.081493515 -0.48844139 -0.14492216 0.388883 -330.00548 0 1396800 -330.00548 -330.00548 0.021143086 -0.046929036 -0.079471861 0.18983016 -330.00548 0 1396900 -330.00548 -330.00548 -0.0049493974 0.0095199766 -0.020013755 -0.0043544142 -330.00548 0 1397000 -330.00548 -330.00548 2.2208037e-06 1.673402e-05 6.8549392e-06 -1.6926548e-05 -330.00548 0 1397100 -330.00548 -330.00548 -9.0490211e-10 2.0554389e-09 -8.0191909e-09 3.2490457e-09 -330.00548 0 1397140 -330.00548 -330.00548 -1.2398299e-08 1.5310988e-08 -3.7550291e-08 -1.4955595e-08 -330.00548 0 Loop time of 0.41697 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005454182 -330.005482517 -330.005482517 Force two-norm initial, final = 0.054307 6.11055e-11 Force max component initial, final = 0.0473446 4.6578e-11 Final line search alpha, max atom move = 1 4.6578e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36351 | 0.36351 | 0.36351 | 0.0 | 87.18 Neigh | 0.0032096 | 0.0032096 | 0.0032096 | 0.0 | 0.77 Comm | 0.011863 | 0.011863 | 0.011863 | 0.0 | 2.84 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.03779 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1397140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397140 -330.01889 -330.01889 -76.876856 -7.9598974 -35.89634 -186.77433 -330.01889 0 1397200 -330.01917 -330.01917 3.4313309 2.4125447 3.6877204 4.1937275 -330.01917 0 1397300 -330.01917 -330.01917 -0.26294673 -0.60299668 -0.084839182 -0.10100435 -330.01917 0 1397400 -330.01917 -330.01917 -0.22962486 -0.33270084 -0.65197462 0.29580089 -330.01917 0 1397500 -330.01917 -330.01917 0.99671077 0.99990341 1.2573359 0.73289303 -330.01917 0 1397600 -330.01917 -330.01917 -0.00071688921 -0.0007044317 -0.00096622752 -0.00048000842 -330.01917 0 1397700 -330.01917 -330.01917 -5.6494374e-06 3.876596e-05 -1.4530337e-05 -4.1183934e-05 -330.01917 0 1397800 -330.01917 -330.01917 -4.7114791e-07 -5.9749041e-07 -3.044762e-07 -5.1147713e-07 -330.01917 0 1397865 -330.01917 -330.01917 -5.5725914e-08 -1.2748389e-07 -8.0915098e-08 4.1221243e-08 -330.01917 0 Loop time of 0.577365 on 1 procs for 725 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 = -330.01888723 -330.01916985 -330.01916985 Force two-norm initial, final = 0.246483 1.96852e-10 Force max component initial, final = 0.231678 1.58122e-10 Final line search alpha, max atom move = 1 1.58122e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49699 | 0.49699 | 0.49699 | 0.0 | 86.08 Neigh | 0.0069416 | 0.0069416 | 0.0069416 | 0.0 | 1.20 Comm | 0.016967 | 0.016967 | 0.016967 | 0.0 | 2.94 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.12 Other | | 0.05563 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397865 -330.04318 -330.04318 -127.29917 7.6135539 -63.024492 -326.48656 -330.04318 0 1397900 -330.04397 -330.04397 -2.8428662 -7.7964771 -3.6716545 2.939533 -330.04397 0 1398000 -330.044 -330.044 0.32612766 0.12337796 -0.017105478 0.8721105 -330.044 0 1398100 -330.044 -330.044 0.84396244 0.87709708 0.0030678861 1.6517223 -330.044 0 1398200 -330.044 -330.044 0.087903674 0.019771874 0.34367519 -0.099736045 -330.044 0 1398300 -330.044 -330.044 -0.0037253683 -0.0062589433 0.0022126622 -0.0071298239 -330.044 0 1398400 -330.044 -330.044 -0.00077055345 -0.0013615479 -0.00085584103 -9.4271384e-05 -330.044 0 1398500 -330.044 -330.044 -8.2089767e-05 -2.8538858e-05 -0.00011507457 -0.00010265587 -330.044 0 1398600 -330.044 -330.044 -2.6198465e-08 5.0019782e-08 -2.8801303e-08 -9.9813874e-08 -330.044 0 1398629 -330.044 -330.044 9.8254857e-08 1.091374e-07 1.130149e-07 7.2612266e-08 -330.044 0 Loop time of 0.611585 on 1 procs for 764 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 = -330.043184815 -330.043995956 -330.043995956 Force two-norm initial, final = 0.428926 2.20075e-10 Force max component initial, final = 0.404952 1.40161e-10 Final line search alpha, max atom move = 1 1.40161e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51768 | 0.51768 | 0.51768 | 0.0 | 84.65 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 2.92 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 2.98 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.12 Other | | 0.0569 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1398629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398629 -330.07757 -330.07757 -173.19978 28.183667 -89.352034 -458.43098 -330.07757 0 1398700 -330.07913 -330.07913 -0.69562757 -1.8847884 -2.4849242 2.2828299 -330.07913 0 1398800 -330.07914 -330.07914 0.84038702 2.122442 0.22055674 0.17816234 -330.07914 0 1398900 -330.07914 -330.07914 0.83328366 0.41913134 1.4036089 0.67711077 -330.07914 0 1399000 -330.07914 -330.07914 -0.20612753 -0.38652593 -0.48884253 0.25698587 -330.07914 0 1399100 -330.07914 -330.07914 -0.0086097313 0.0018682151 0.0092859668 -0.036983376 -330.07914 0 1399200 -330.07914 -330.07914 -0.0062571892 -0.026601835 -0.011376423 0.01920669 -330.07914 0 1399300 -330.07914 -330.07914 -0.0047334455 -0.0042178638 -0.002045997 -0.0079364758 -330.07914 0 1399346 -330.07914 -330.07914 -1.8912111e-05 3.655755e-06 -3.7053181e-05 -2.3338906e-05 -330.07914 0 Loop time of 0.588969 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.077568348 -330.079142008 -330.079142008 Force two-norm initial, final = 0.602158 1.15424e-06 Force max component initial, final = 0.568545 2.96413e-07 Final line search alpha, max atom move = 1 2.96413e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49518 | 0.49518 | 0.49518 | 0.0 | 84.08 Neigh | 0.024079 | 0.024079 | 0.024079 | 0.0 | 4.09 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 2.92 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.11 Other | | 0.05176 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1399346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399346 -330.12101 -330.12101 -212.53049 51.700781 -111.86266 -577.42959 -330.12101 0 1399400 -330.12345 -330.12345 -11.456715 5.60611 -17.274039 -22.702217 -330.12345 0 1399500 -330.1235 -330.1235 -1.9253484 -1.9707321 -3.008227 -0.79708597 -330.1235 0 1399600 -330.12351 -330.12351 0.19461212 -0.79100086 0.95519307 0.41964414 -330.12351 0 1399700 -330.12351 -330.12351 -0.021120956 -0.02058826 -0.020775071 -0.021999538 -330.12351 0 1399731 -330.12351 -330.12351 0.00018369055 0.00045671613 -0.00019238951 0.00028674503 -330.12351 0 Loop time of 0.343836 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 = -330.121014464 -330.123506619 -330.123506619 Force two-norm initial, final = 0.758707 5.70618e-06 Force max component initial, final = 0.71602 1.37026e-06 Final line search alpha, max atom move = 1 1.37026e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26482 | 0.26482 | 0.26482 | 0.0 | 77.02 Neigh | 0.037562 | 0.037562 | 0.037562 | 0.0 | 10.92 Comm | 0.011331 | 0.011331 | 0.011331 | 0.0 | 3.30 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.12 Other | | 0.02963 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399731 -330.17166 -330.17166 -240.63118 79.352998 -129.06518 -672.18135 -330.17166 0 1399800 -330.17503 -330.17503 -16.027792 3.7169027 -24.088559 -27.71172 -330.17503 0 1399900 -330.17507 -330.17507 1.7096798 7.7491103 2.2078044 -4.8278751 -330.17507 0 1400000 -330.17507 -330.17507 0.31009673 0.6425563 0.21771201 0.070021862 -330.17507 0 1400100 -330.17507 -330.17507 0.1953475 0.078882682 0.28240721 0.2247526 -330.17507 0 1400200 -330.17507 -330.17507 -0.01016177 -0.0094630923 -0.010714377 -0.010307839 -330.17507 0 1400300 -330.17507 -330.17507 6.9400819e-05 5.0173177e-05 0.00022750484 -6.947556e-05 -330.17507 0 1400400 -330.17507 -330.17507 -1.6237447e-08 -1.971126e-07 -1.9926147e-07 3.4766173e-07 -330.17507 0 1400429 -330.17507 -330.17507 6.9670058e-07 3.2131467e-07 4.9633435e-07 1.2724527e-06 -330.17507 0 Loop time of 0.581394 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.17166028 -330.175073353 -330.175073353 Force two-norm initial, final = 0.884497 1.74716e-09 Force max component initial, final = 0.833363 1.57779e-09 Final line search alpha, max atom move = 1 1.57779e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47294 | 0.47294 | 0.47294 | 0.0 | 81.35 Neigh | 0.03738 | 0.03738 | 0.03738 | 0.0 | 6.43 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 3.12 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.11 Other | | 0.05216 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400429 -330.2264 -330.2264 -256.99721 100.61237 -142.22849 -729.37552 -330.2264 0 1400500 -330.23045 -330.23045 32.423625 64.261743 20.448174 12.56096 -330.23045 0 1400600 -330.23053 -330.23053 0.14848257 0.084917696 0.1250658 0.2354642 -330.23053 0 1400700 -330.23053 -330.23053 -0.19212239 0.20416973 -0.34780705 -0.43272985 -330.23053 0 1400800 -330.23053 -330.23053 1.0281934 1.3703488 0.73969455 0.97453688 -330.23053 0 1400900 -330.23053 -330.23053 -0.044417626 -0.11221958 -0.076354244 0.055320945 -330.23053 0 1401000 -330.23053 -330.23053 -0.13635221 -0.12681938 -0.21318407 -0.069053184 -330.23053 0 1401052 -330.23053 -330.23053 -0.071564215 -0.017724383 -0.070684458 -0.1262838 -330.23053 0 Loop time of 0.501058 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.226402667 -330.230529832 -330.230529832 Force two-norm initial, final = 0.962216 0.00019385 Force max component initial, final = 0.904088 0.000156561 Final line search alpha, max atom move = 1 0.000156561 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40926 | 0.40926 | 0.40926 | 0.0 | 81.68 Neigh | 0.030831 | 0.030831 | 0.030831 | 0.0 | 6.15 Comm | 0.015623 | 0.015623 | 0.015623 | 0.0 | 3.12 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.11 Other | | 0.04466 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1401052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401052 -330.28073 -330.28073 -258.50192 108.58544 -150.93007 -733.16112 -330.28073 0 1401100 -330.28496 -330.28496 41.196447 50.22717 -6.1666851 79.528857 -330.28496 0 1401200 -330.28509 -330.28509 2.2387756 2.5748629 5.419137 -1.2776731 -330.28509 0 1401300 -330.2851 -330.2851 0.88305083 -0.0024933985 2.1721006 0.47954525 -330.2851 0 1401400 -330.2851 -330.2851 0.58131381 1.9311056 0.2068577 -0.39402184 -330.2851 0 1401500 -330.2851 -330.2851 0.051977 0.039011708 0.10821541 0.0087038855 -330.2851 0 1401600 -330.2851 -330.2851 -0.00010626505 -6.1331057e-06 -2.0865471e-05 -0.00029179657 -330.2851 0 1401700 -330.2851 -330.2851 -2.9147618e-05 6.7098195e-06 -0.00014589357 5.17409e-05 -330.2851 0 1401800 -330.2851 -330.2851 6.7249012e-06 9.0707381e-06 8.680609e-06 2.4233564e-06 -330.2851 0 1401865 -330.2851 -330.2851 7.0880684e-09 4.4222484e-08 2.8057616e-08 -5.1015896e-08 -330.2851 0 Loop time of 0.690676 on 1 procs for 813 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 = -330.280726771 -330.285096475 -330.285096475 Force two-norm initial, final = 0.970829 9.2116e-11 Force max component initial, final = 0.908586 6.32352e-11 Final line search alpha, max atom move = 1 6.32352e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57504 | 0.57504 | 0.57504 | 0.0 | 83.26 Neigh | 0.027214 | 0.027214 | 0.027214 | 0.0 | 3.94 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 3.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.06612 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1401865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401865 -330.32848 -330.32848 -237.60597 105.19908 -151.05291 -666.96409 -330.32848 0 1401900 -330.33216 -330.33216 -33.70552 11.565164 -95.887732 -16.793992 -330.33216 0 1402000 -330.33236 -330.33236 8.7912886 4.7541832 6.5996318 15.020051 -330.33236 0 1402100 -330.33236 -330.33236 -1.4876241 -0.017618624 -2.1396189 -2.3056347 -330.33236 0 1402200 -330.33236 -330.33236 0.13769722 -0.60889818 0.36424998 0.65773987 -330.33236 0 1402300 -330.33236 -330.33236 0.041509198 0.04266902 0.075793964 0.006064609 -330.33236 0 1402400 -330.33236 -330.33236 0.0011424197 -0.0023676771 0.0038362703 0.0019586658 -330.33236 0 1402500 -330.33236 -330.33236 0.00027405705 0.0003417705 7.3195879e-05 0.00040720476 -330.33236 0 1402600 -330.33236 -330.33236 2.6604355e-07 2.9583371e-07 2.6684324e-07 2.3545372e-07 -330.33236 0 1402700 -330.33236 -330.33236 -1.5379958e-08 4.6087101e-10 -1.8618888e-08 -2.7981856e-08 -330.33236 0 1402728 -330.33236 -330.33236 -2.0910208e-09 -3.2095e-09 -1.5067581e-09 -1.5568043e-09 -330.33236 0 Loop time of 0.652602 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328481947 -330.332363629 -330.332363629 Force two-norm initial, final = 0.888743 6.74794e-12 Force max component initial, final = 0.826375 3.97463e-12 Final line search alpha, max atom move = 1 3.97463e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55418 | 0.55418 | 0.55418 | 0.0 | 84.92 Neigh | 0.02039 | 0.02039 | 0.02039 | 0.0 | 3.12 Comm | 0.019024 | 0.019024 | 0.019024 | 0.0 | 2.92 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.12 Other | | 0.0581 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1402728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402728 -330.36207 -330.36207 -183.67713 96.096973 -136.66043 -510.46792 -330.36207 0 1402800 -330.36456 -330.36456 6.0358751 17.019021 -1.3184851 2.4070896 -330.36456 0 1402900 -330.36461 -330.36461 -14.884868 -8.6022611 -20.99987 -15.052474 -330.36461 0 1403000 -330.36461 -330.36461 0.43340538 0.012900319 0.85495945 0.43235637 -330.36461 0 1403100 -330.36462 -330.36462 0.032328304 -0.015415795 -0.19857504 0.31097575 -330.36462 0 1403200 -330.36462 -330.36462 0.065535003 0.075161681 0.059298513 0.062144814 -330.36462 0 1403222 -330.36462 -330.36462 -0.042349887 -0.029013806 -0.065268943 -0.032766914 -330.36462 0 Loop time of 0.397126 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362071541 -330.364615179 -330.364615179 Force two-norm initial, final = 0.690434 0.000101424 Force max component initial, final = 0.63235 8.08495e-05 Final line search alpha, max atom move = 1 8.08495e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31253 | 0.31253 | 0.31253 | 0.0 | 78.70 Neigh | 0.038013 | 0.038013 | 0.038013 | 0.0 | 9.57 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 3.23 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.10 Other | | 0.03329 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1403222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403222 -330.3738 -330.3738 -79.621923 92.919639 -100.78969 -230.99572 -330.3738 0 1403300 -330.3745 -330.3745 -1.5977153 -2.0468606 -2.1567278 -0.58955744 -330.3745 0 1403400 -330.37452 -330.37452 -0.484046 0.81679492 -3.5144934 1.2455605 -330.37452 0 1403500 -330.37452 -330.37452 1.1855547 0.5132648 1.4559044 1.5874949 -330.37452 0 1403600 -330.37452 -330.37452 0.022481339 0.024530556 0.027867674 0.015045786 -330.37452 0 1403700 -330.37452 -330.37452 0.00054425788 0.00089788451 0.00035738064 0.00037750848 -330.37452 0 1403800 -330.37452 -330.37452 3.8992169e-07 -1.4632161e-06 -2.715849e-07 2.9045661e-06 -330.37452 0 1403864 -330.37452 -330.37452 1.8343713e-07 6.8473975e-06 -2.7224881e-06 -3.574598e-06 -330.37452 0 Loop time of 0.497786 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 = -330.373802991 -330.374519436 -330.374519436 Force two-norm initial, final = 0.345607 1.02451e-08 Force max component initial, final = 0.286104 8.47858e-09 Final line search alpha, max atom move = 1 8.47858e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41321 | 0.41321 | 0.41321 | 0.0 | 83.01 Neigh | 0.024154 | 0.024154 | 0.024154 | 0.0 | 4.85 Comm | 0.015197 | 0.015197 | 0.015197 | 0.0 | 3.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.12 Other | | 0.04449 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1403864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403864 -330.35763 -330.35763 124.42016 137.67441 -42.24011 277.82619 -330.35763 0 1403900 -330.35848 -330.35848 -4.5262989 13.555654 -25.992884 -1.141667 -330.35848 0 1404000 -330.35852 -330.35852 -0.024471136 0.08083813 0.37010718 -0.52435872 -330.35852 0 1404100 -330.35853 -330.35853 0.54246429 0.84331936 0.6829965 0.10107699 -330.35853 0 1404200 -330.35853 -330.35853 0.019392659 -0.0084475297 -0.028507998 0.095133503 -330.35853 0 1404285 -330.35853 -330.35853 0.0004057119 0.00040947099 -0.00086881685 0.0016764816 -330.35853 0 Loop time of 0.324663 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357634132 -330.358526136 -330.358526136 Force two-norm initial, final = 0.404365 2.58327e-06 Force max component initial, final = 0.34408 2.07618e-06 Final line search alpha, max atom move = 1 2.07618e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26745 | 0.26745 | 0.26745 | 0.0 | 82.38 Neigh | 0.018095 | 0.018095 | 0.018095 | 0.0 | 5.57 Comm | 0.010107 | 0.010107 | 0.010107 | 0.0 | 3.11 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.02856 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1404285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404285 -330.31294 -330.31294 319.20692 161.618 8.436513 787.56625 -330.31294 0 1404300 -330.31717 -330.31717 -34.958452 -68.187964 -220.55559 183.8682 -330.31717 0 1404400 -330.31757 -330.31757 1.3669254 2.5945784 -3.8617869 5.3679848 -330.31757 0 1404500 -330.31758 -330.31758 0.48896648 3.1107398 -1.7766518 0.13281149 -330.31758 0 1404600 -330.31758 -330.31758 0.020141385 0.092107631 -0.16670071 0.13501723 -330.31758 0 1404700 -330.31758 -330.31758 -6.7996054e-08 -2.4371056e-05 3.9984171e-05 -1.5817103e-05 -330.31758 0 1404757 -330.31758 -330.31758 -1.824989e-08 6.191773e-06 1.5359782e-05 -2.1606305e-05 -330.31758 0 Loop time of 0.373155 on 1 procs for 472 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 = -330.312941186 -330.317581545 -330.317581545 Force two-norm initial, final = 1.03437 3.38059e-08 Force max component initial, final = 0.975479 2.67574e-08 Final line search alpha, max atom move = 1 2.67574e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30388 | 0.30388 | 0.30388 | 0.0 | 81.44 Neigh | 0.024828 | 0.024828 | 0.024828 | 0.0 | 6.65 Comm | 0.011497 | 0.011497 | 0.011497 | 0.0 | 3.08 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.10 Other | | 0.03248 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1404757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404757 -330.24943 -330.24943 394.98299 105.83024 35.671285 1043.4474 -330.24943 0 1404800 -330.25677 -330.25677 36.230833 39.759719 33.616961 35.315819 -330.25677 0 1404900 -330.25701 -330.25701 0.60631224 0.32804871 0.856043 0.63484502 -330.25701 0 1405000 -330.25701 -330.25701 -1.4145812 -0.57636019 -4.2959972 0.62861387 -330.25701 0 1405100 -330.25701 -330.25701 -0.1022333 0.046732121 -0.23726507 -0.11616695 -330.25701 0 1405200 -330.25701 -330.25701 -0.095147369 -0.089027847 -0.14548285 -0.050931408 -330.25701 0 1405273 -330.25701 -330.25701 0.032422165 -0.0029929254 0.069679888 0.030579532 -330.25701 0 Loop time of 0.406072 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 = -330.249430651 -330.257013174 -330.257013174 Force two-norm initial, final = 1.35138 0.000141616 Force max component initial, final = 1.29272 8.63526e-05 Final line search alpha, max atom move = 1 8.63526e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33343 | 0.33343 | 0.33343 | 0.0 | 82.11 Neigh | 0.02363 | 0.02363 | 0.02363 | 0.0 | 5.82 Comm | 0.012534 | 0.012534 | 0.012534 | 0.0 | 3.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.03593 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1405273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405273 -330.17518 -330.17518 412.17955 32.201354 47.491104 1156.8462 -330.17518 0 1405300 -330.1836 -330.1836 31.453613 23.202183 31.367757 39.7909 -330.1836 0 1405400 -330.18413 -330.18413 -0.56703533 0.75286428 0.72472418 -3.1786945 -330.18413 0 1405500 -330.18413 -330.18413 -0.45775527 -0.82448856 -0.58095703 0.03217978 -330.18413 0 1405600 -330.18413 -330.18413 0.56206507 0.24093328 0.74731487 0.69794706 -330.18413 0 1405700 -330.18413 -330.18413 -0.18573898 -0.022074644 -0.15521187 -0.37993044 -330.18413 0 1405800 -330.18413 -330.18413 0.0032468372 -0.00058310955 0.0059288445 0.0043947765 -330.18413 0 1405900 -330.18413 -330.18413 0.00015842538 -0.0016138693 0.0011758514 0.000913294 -330.18413 0 1406000 -330.18413 -330.18413 5.0899377e-06 9.161927e-06 9.4385363e-06 -3.3306503e-06 -330.18413 0 1406100 -330.18413 -330.18413 3.9897409e-08 1.6613557e-08 8.4899834e-08 1.8178836e-08 -330.18413 0 1406106 -330.18413 -330.18413 -3.6919465e-08 -9.7302623e-09 -3.4991581e-07 2.4888768e-07 -330.18413 0 Loop time of 0.655597 on 1 procs for 833 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.175184768 -330.184131616 -330.184131616 Force two-norm initial, final = 1.49186 5.34512e-10 Force max component initial, final = 1.43361 4.33752e-10 Final line search alpha, max atom move = 1 4.33752e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54426 | 0.54426 | 0.54426 | 0.0 | 83.02 Neigh | 0.03128 | 0.03128 | 0.03128 | 0.0 | 4.77 Comm | 0.01989 | 0.01989 | 0.01989 | 0.0 | 3.03 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.12 Other | | 0.05923 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1406106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406106 -330.0967 -330.0967 403.57452 -26.337041 51.70702 1185.3536 -330.0967 0 1406200 -330.10572 -330.10572 6.5139187 -1.6153149 8.3420063 12.815065 -330.10572 0 1406300 -330.10579 -330.10579 -0.09970575 0.17421351 -0.022809456 -0.4505213 -330.10579 0 1406400 -330.10579 -330.10579 0.090809999 0.25510932 -0.081708746 0.099029426 -330.10579 0 1406459 -330.10579 -330.10579 -0.0026611809 -0.011717309 0.038330176 -0.03459641 -330.10579 0 Loop time of 0.29886 on 1 procs for 353 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 = -330.096703634 -330.105789519 -330.105789519 Force two-norm initial, final = 1.52782 6.89438e-05 Force max component initial, final = 1.46936 4.75266e-05 Final line search alpha, max atom move = 1 4.75266e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23603 | 0.23603 | 0.23603 | 0.0 | 78.98 Neigh | 0.027016 | 0.027016 | 0.027016 | 0.0 | 9.04 Comm | 0.0096469 | 0.0096469 | 0.0096469 | 0.0 | 3.23 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.11 Other | | 0.02578 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1406459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406459 -330.0194 -330.0194 385.73545 -55.860067 54.46854 1158.5979 -330.0194 0 1406500 -330.02749 -330.02749 -11.036067 -1.7149709 28.572295 -59.965524 -330.02749 0 1406600 -330.02781 -330.02781 -7.9635078 -13.628372 -13.832227 3.5700754 -330.02781 0 1406700 -330.02782 -330.02782 0.1263702 -0.43154725 1.5431136 -0.7324557 -330.02782 0 1406800 -330.02782 -330.02782 1.0510629 2.3791056 1.0762949 -0.30221171 -330.02782 0 1406900 -330.02782 -330.02782 0.023787674 0.068064434 0.023185172 -0.019886582 -330.02782 0 1407000 -330.02782 -330.02782 6.9960764e-05 0.00016117908 2.5138258e-05 2.3564957e-05 -330.02782 0 1407100 -330.02782 -330.02782 9.8035427e-06 2.2385877e-05 6.8426134e-06 1.8213805e-07 -330.02782 0 1407150 -330.02782 -330.02782 -1.5306332e-06 -2.4252977e-06 -1.6782346e-06 -4.8836742e-07 -330.02782 0 Loop time of 0.573541 on 1 procs for 691 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 = -330.01940442 -330.027819046 -330.027819046 Force two-norm initial, final = 1.49359 3.71282e-09 Force max component initial, final = 1.43662 3.00888e-09 Final line search alpha, max atom move = 1 3.00888e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45997 | 0.45997 | 0.45997 | 0.0 | 80.20 Neigh | 0.04368 | 0.04368 | 0.04368 | 0.0 | 7.62 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 3.19 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.11 Other | | 0.05081 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 116 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 : 1407150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407150 -329.94764 -329.94764 362.75147 -58.549922 57.220195 1089.5841 -329.94764 0 1407200 -329.95468 -329.95468 -13.175938 -21.791955 -12.594759 -5.1411014 -329.95468 0 1407300 -329.95488 -329.95488 -0.93127902 -3.7641029 -0.85825533 1.8285211 -329.95488 0 1407400 -329.95488 -329.95488 2.6444077 5.2922873 1.4725745 1.1683614 -329.95488 0 1407500 -329.95488 -329.95488 1.4612674 0.78538284 1.1331938 2.4652257 -329.95488 0 1407600 -329.95488 -329.95488 -0.10609179 -0.05196887 -0.12267377 -0.14363272 -329.95488 0 1407700 -329.95488 -329.95488 -0.0041189965 -0.016913537 0.0027655896 0.0017909579 -329.95488 0 1407800 -329.95488 -329.95488 -0.016935303 -0.038784101 -0.0090183421 -0.0030034666 -329.95488 0 1407900 -329.95488 -329.95488 -0.0011642255 -0.0019882375 -0.00023290778 -0.0012715311 -329.95488 0 1408000 -329.95488 -329.95488 -2.5834871e-08 -8.8891249e-07 -1.111002e-06 1.9224099e-06 -329.95488 0 1408083 -329.95488 -329.95488 -2.4534786e-08 4.4159622e-09 -3.5706014e-08 -4.2314308e-08 -329.95488 0 Loop time of 0.727105 on 1 procs for 933 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 = -329.947643177 -329.954881251 -329.954881251 Force two-norm initial, final = 1.40407 6.95223e-11 Force max component initial, final = 1.35143 5.24743e-11 Final line search alpha, max atom move = 1 5.24743e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60393 | 0.60393 | 0.60393 | 0.0 | 83.06 Neigh | 0.033771 | 0.033771 | 0.033771 | 0.0 | 4.64 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 3.05 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.11 Other | | 0.06626 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1408083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408083 -329.88441 -329.88441 329.04135 -52.703648 56.769091 983.05862 -329.88441 0 1408100 -329.88975 -329.88975 136.62884 -6.0306538 206.80554 209.11163 -329.88975 0 1408200 -329.89016 -329.89016 15.267523 5.6970013 18.132498 21.97307 -329.89016 0 1408300 -329.89016 -329.89016 0.36817373 -0.14521267 1.0389342 0.21079962 -329.89016 0 1408400 -329.89016 -329.89016 0.65584171 0.21465526 0.18368474 1.5691851 -329.89016 0 1408500 -329.89017 -329.89017 0.14339888 -0.069230718 0.071827266 0.4276001 -329.89017 0 1408600 -329.89017 -329.89017 0.23591624 0.20770445 0.0998892 0.40015506 -329.89017 0 1408700 -329.89017 -329.89017 0.16407087 0.11932007 -0.044489449 0.41738199 -329.89017 0 1408800 -329.89017 -329.89017 -0.0010241381 -0.0013631323 -0.004849414 0.0031401319 -329.89017 0 1408900 -329.89017 -329.89017 -3.0222518e-05 3.5773785e-05 5.9932102e-05 -0.00018637344 -329.89017 0 1409000 -329.89017 -329.89017 -4.2253006e-08 -1.9391424e-07 -1.4326168e-07 2.1041691e-07 -329.89017 0 1409100 -329.89017 -329.89017 2.8599929e-08 -1.3924916e-08 6.1053472e-08 3.8671229e-08 -329.89017 0 1409122 -329.89017 -329.89017 1.8772687e-08 3.9011651e-08 8.08007e-10 1.6498404e-08 -329.89017 0 Loop time of 0.801723 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884406439 -329.890165579 -329.890165579 Force two-norm initial, final = 1.26609 5.88621e-11 Force max component initial, final = 1.21966 4.84215e-11 Final line search alpha, max atom move = 1 4.84215e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66892 | 0.66892 | 0.66892 | 0.0 | 83.44 Neigh | 0.034017 | 0.034017 | 0.034017 | 0.0 | 4.24 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 3.05 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.11 Other | | 0.07325 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 88 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 : 1409122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409122 -329.83098 -329.83098 280.51675 -54.08373 50.326768 845.30721 -329.83098 0 1409200 -329.83513 -329.83513 12.301515 0.091840947 16.48716 20.325544 -329.83513 0 1409300 -329.83516 -329.83516 -0.47095776 -0.7164633 -0.25746827 -0.43894171 -329.83516 0 1409400 -329.83517 -329.83517 -1.2430599 -2.2782446 -0.064168062 -1.386767 -329.83517 0 1409500 -329.83517 -329.83517 0.13057538 -0.48635624 0.21650144 0.66158095 -329.83517 0 1409600 -329.83517 -329.83517 -0.0075716392 0.015049934 -0.03849364 0.00072878878 -329.83517 0 1409700 -329.83517 -329.83517 -0.020914976 -0.015197171 -0.02135722 -0.026190538 -329.83517 0 1409800 -329.83517 -329.83517 -0.066488936 -0.070583503 -0.040289421 -0.088593885 -329.83517 0 1409900 -329.83517 -329.83517 -0.0007450541 -0.00085103323 -0.00086865313 -0.00051547595 -329.83517 0 1410000 -329.83517 -329.83517 7.3619619e-08 2.400739e-07 2.348951e-07 -2.5411014e-07 -329.83517 0 1410100 -329.83517 -329.83517 4.6677569e-08 1.3534853e-07 9.618067e-09 -4.933889e-09 -329.83517 0 1410130 -329.83517 -329.83517 9.7542721e-09 7.0883663e-09 -5.7378603e-10 2.2748236e-08 -329.83517 0 Loop time of 0.769383 on 1 procs for 1008 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 = -329.830980314 -329.835166267 -329.835166267 Force two-norm initial, final = 1.08868 3.58778e-11 Force max component initial, final = 1.04904 2.82277e-11 Final line search alpha, max atom move = 1 2.82277e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64789 | 0.64789 | 0.64789 | 0.0 | 84.21 Neigh | 0.026815 | 0.026815 | 0.026815 | 0.0 | 3.49 Comm | 0.023125 | 0.023125 | 0.023125 | 0.0 | 3.01 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.12 Other | | 0.07047 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410130 -329.78741 -329.78741 224.61758 -55.418444 40.329235 688.94195 -329.78741 0 1410200 -329.79014 -329.79014 6.3357102 11.415289 -0.47034137 8.0621831 -329.79014 0 1410300 -329.79016 -329.79016 0.10654413 -0.93273212 2.1185371 -0.86617261 -329.79016 0 1410400 -329.79016 -329.79016 0.47418612 -0.015158925 0.94285264 0.49486465 -329.79016 0 1410500 -329.79016 -329.79016 -0.13201499 -0.11624144 -0.15371021 -0.12609333 -329.79016 0 1410525 -329.79016 -329.79016 0.052382285 0.054867274 0.038631174 0.063648407 -329.79016 0 Loop time of 0.295562 on 1 procs for 395 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 = -329.787411722 -329.79016412 -329.79016412 Force two-norm initial, final = 0.887808 0.000120031 Force max component initial, final = 0.855186 7.89999e-05 Final line search alpha, max atom move = 1 7.89999e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23773 | 0.23773 | 0.23773 | 0.0 | 80.43 Neigh | 0.022915 | 0.022915 | 0.022915 | 0.0 | 7.75 Comm | 0.0093181 | 0.0093181 | 0.0093181 | 0.0 | 3.15 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.11 Other | | 0.02521 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1410525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410525 -329.75358 -329.75358 172.43966 -39.996467 30.34218 526.97327 -329.75358 0 1410600 -329.75516 -329.75516 -7.4712935 2.2651931 -13.762966 -10.916107 -329.75516 0 1410700 -329.75519 -329.75519 2.8581891 2.7741123 3.4065277 2.3939273 -329.75519 0 1410800 -329.75519 -329.75519 0.80766142 0.68332133 0.25308631 1.4865766 -329.75519 0 1410900 -329.75519 -329.75519 -0.0574184 -0.025177082 -0.023217405 -0.12386071 -329.75519 0 1411000 -329.75519 -329.75519 -0.017099602 -0.087812991 0.0010703436 0.035443841 -329.75519 0 1411100 -329.75519 -329.75519 -2.0551998e-05 7.4314623e-05 -0.00036882812 0.0002328575 -329.75519 0 1411134 -329.75519 -329.75519 2.4712587e-05 2.000726e-05 1.3979299e-05 4.0151201e-05 -329.75519 0 Loop time of 0.546398 on 1 procs for 609 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.753582826 -329.755189741 -329.755189741 Force two-norm initial, final = 0.678664 1.00823e-07 Force max component initial, final = 0.654259 4.98462e-08 Final line search alpha, max atom move = 1 4.98462e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42842 | 0.42842 | 0.42842 | 0.0 | 78.41 Neigh | 0.044208 | 0.044208 | 0.044208 | 0.0 | 8.09 Comm | 0.017662 | 0.017662 | 0.017662 | 0.0 | 3.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.12 Other | | 0.05536 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 121 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 : 1411134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411134 -329.72987 -329.72987 125.4234 -8.9844452 21.038578 364.21608 -329.72987 0 1411200 -329.73064 -329.73064 14.989807 20.327743 8.6432542 15.998425 -329.73064 0 1411300 -329.73065 -329.73065 1.9147928 0.77672003 1.975408 2.9922504 -329.73065 0 1411400 -329.73065 -329.73065 0.6126495 1.2266315 -0.015818117 0.62713517 -329.73065 0 1411500 -329.73065 -329.73065 -0.24182306 -3.0345061 2.2687322 0.04030476 -329.73065 0 1411600 -329.73065 -329.73065 -0.37275227 -0.43689532 -0.51798606 -0.16337544 -329.73065 0 1411700 -329.73065 -329.73065 0.0081586876 -0.0020726794 0.00032478997 0.026223952 -329.73065 0 1411772 -329.73065 -329.73065 -0.011517548 -0.00086468625 0.00039355049 -0.034081508 -329.73065 0 Loop time of 0.516839 on 1 procs for 638 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 = -329.729873312 -329.730649325 -329.730649325 Force two-norm initial, final = 0.467986 4.92976e-05 Force max component initial, final = 0.452256 4.23186e-05 Final line search alpha, max atom move = 1 4.23186e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43583 | 0.43583 | 0.43583 | 0.0 | 84.33 Neigh | 0.015073 | 0.015073 | 0.015073 | 0.0 | 2.92 Comm | 0.015695 | 0.015695 | 0.015695 | 0.0 | 3.04 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.0495 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411772 -329.71703 -329.71703 73.731223 12.313171 11.65802 197.22248 -329.71703 0 1411800 -329.71725 -329.71725 0.30152903 0.37567677 1.5289221 -1.0000118 -329.71725 0 1411900 -329.71726 -329.71726 0.47294132 0.34334668 0.35223457 0.7232427 -329.71726 0 1412000 -329.71727 -329.71727 0.34715978 0.43804462 0.47270243 0.13073228 -329.71727 0 1412100 -329.71727 -329.71727 0.2487476 0.44725223 -0.013553801 0.31254437 -329.71727 0 1412200 -329.71727 -329.71727 -0.19261974 -0.064258309 -0.3017265 -0.2118744 -329.71727 0 1412300 -329.71727 -329.71727 -0.00088850852 -0.0010040275 -0.00064311171 -0.0010183863 -329.71727 0 1412400 -329.71727 -329.71727 -4.7865116e-08 -6.5803171e-07 8.9861455e-07 -3.8417819e-07 -329.71727 0 1412500 -329.71727 -329.71727 5.3416009e-10 -1.6260467e-09 -4.1935954e-09 7.4221224e-09 -329.71727 0 1412502 -329.71727 -329.71727 1.1129644e-08 1.0444412e-08 2.1516263e-08 1.4282572e-09 -329.71727 0 Loop time of 0.573979 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.717026894 -329.717265567 -329.717265567 Force two-norm initial, final = 0.254109 3.16238e-11 Force max component initial, final = 0.244923 2.67223e-11 Final line search alpha, max atom move = 1 2.67223e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48828 | 0.48828 | 0.48828 | 0.0 | 85.07 Neigh | 0.012323 | 0.012323 | 0.012323 | 0.0 | 2.15 Comm | 0.017358 | 0.017358 | 0.017358 | 0.0 | 3.02 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.12 Other | | 0.0552 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412502 -329.71553 -329.71553 9.7245902 3.5924391 1.6511705 23.930161 -329.71553 0 1412600 -329.71555 -329.71555 0.23841013 -0.2422549 0.17054369 0.7869416 -329.71555 0 1412700 -329.71555 -329.71555 0.23852488 0.31401558 -0.27512967 0.67668872 -329.71555 0 1412800 -329.71555 -329.71555 0.073476972 0.11898988 0.16884205 -0.067401017 -329.71555 0 1412900 -329.71555 -329.71555 0.2635547 0.25568745 0.25579928 0.27917737 -329.71555 0 1413000 -329.71555 -329.71555 -0.0048316265 -0.0030886006 -0.0070096466 -0.0043966324 -329.71555 0 1413100 -329.71555 -329.71555 -3.0159931e-05 -1.1839092e-05 -2.2869233e-05 -5.5771467e-05 -329.71555 0 1413200 -329.71555 -329.71555 -1.740536e-08 -1.5943323e-06 2.7502643e-06 -1.2081481e-06 -329.71555 0 1413300 -329.71555 -329.71555 -1.2696323e-09 1.8644325e-09 -1.0861936e-08 5.1886066e-09 -329.71555 0 1413392 -329.71555 -329.71555 -2.9408984e-09 -6.1565074e-09 -1.7222472e-09 -9.4394071e-10 -329.71555 0 Loop time of 0.710669 on 1 procs for 890 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 = -329.715531363 -329.715548636 -329.715548636 Force two-norm initial, final = 0.0346793 8.2324e-12 Force max component initial, final = 0.0297199 7.64609e-12 Final line search alpha, max atom move = 1 7.64609e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6138 | 0.6138 | 0.6138 | 0.0 | 86.37 Neigh | 0.005233 | 0.005233 | 0.005233 | 0.0 | 0.74 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 2.92 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.13 Other | | 0.06978 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413392 -329.72537 -329.72537 -54.893831 -11.096539 -8.0829257 -145.50203 -329.72537 0 1413400 -329.72549 -329.72549 2.0540885 3.5004912 8.7522026 -6.0904282 -329.72549 0 1413500 -329.72552 -329.72552 0.98593985 0.54296086 0.24727297 2.1675857 -329.72552 0 1413600 -329.72552 -329.72552 -0.14404689 -0.27443581 -0.024323624 -0.13338122 -329.72552 0 1413700 -329.72552 -329.72552 -0.034645971 -0.17556081 0.080519724 -0.0088968214 -329.72552 0 1413800 -329.72552 -329.72552 0.0008818902 0.00061779535 0.00059919945 0.0014286758 -329.72552 0 1413900 -329.72552 -329.72552 -9.5511952e-07 1.8728618e-05 -1.83372e-05 -3.2567764e-06 -329.72552 0 1413995 -329.72552 -329.72552 3.2012561e-08 -7.3641239e-10 3.0042463e-08 6.6731632e-08 -329.72552 0 Loop time of 0.490429 on 1 procs for 603 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 = -329.725373942 -329.725518701 -329.725518701 Force two-norm initial, final = 0.188227 1.18283e-10 Force max component initial, final = 0.180707 8.2878e-11 Final line search alpha, max atom move = 1 8.2878e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41307 | 0.41307 | 0.41307 | 0.0 | 84.23 Neigh | 0.014212 | 0.014212 | 0.014212 | 0.0 | 2.90 Comm | 0.014809 | 0.014809 | 0.014809 | 0.0 | 3.02 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.13 Other | | 0.04762 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1413995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413995 -329.74612 -329.74612 -105.31652 0.83314767 -16.538757 -300.24394 -329.74612 0 1414000 -329.74656 -329.74656 -50.890401 -168.87822 -58.267032 74.474053 -329.74656 0 1414100 -329.7467 -329.7467 -0.42429598 -1.4481845 -1.0199617 1.1952582 -329.7467 0 1414200 -329.7467 -329.7467 0.73873607 1.1929787 0.49055164 0.53267783 -329.7467 0 1414300 -329.7467 -329.7467 -0.017288747 -0.019471022 0.04972579 -0.082121009 -329.7467 0 1414400 -329.7467 -329.7467 -5.9080153e-05 0.00047036548 -0.00082637538 0.00017876945 -329.7467 0 1414500 -329.7467 -329.7467 -8.851984e-06 -1.1509364e-05 -5.9919164e-06 -9.0546714e-06 -329.7467 0 1414600 -329.7467 -329.7467 3.5874088e-08 3.8316163e-08 3.3893411e-08 3.5412689e-08 -329.7467 0 1414628 -329.7467 -329.7467 4.644283e-10 2.6896703e-10 -1.4937689e-09 2.6180868e-09 -329.7467 0 Loop time of 0.479326 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 = -329.746122156 -329.746699012 -329.746699012 Force two-norm initial, final = 0.386228 7.64184e-12 Force max component initial, final = 0.372871 3.25146e-12 Final line search alpha, max atom move = 1 3.25146e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40416 | 0.40416 | 0.40416 | 0.0 | 84.32 Neigh | 0.015653 | 0.015653 | 0.015653 | 0.0 | 3.27 Comm | 0.014481 | 0.014481 | 0.014481 | 0.0 | 3.02 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.13 Other | | 0.04428 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1414628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414628 -329.77706 -329.77706 -145.99576 29.343956 -23.948418 -443.38283 -329.77706 0 1414700 -329.77831 -329.77831 3.4244071 4.1383889 3.2867203 2.8481122 -329.77831 0 1414800 -329.77833 -329.77833 -0.96669053 -0.26957504 -1.3506921 -1.2798044 -329.77833 0 1414900 -329.77833 -329.77833 -0.67316245 -0.61931914 -0.46212374 -0.93804447 -329.77833 0 1415000 -329.77833 -329.77833 -0.16164301 -0.53881315 0.66103383 -0.60714972 -329.77833 0 1415100 -329.77833 -329.77833 0.0029132331 -0.00023256105 0.0036826534 0.005289607 -329.77833 0 1415200 -329.77833 -329.77833 0.010061047 -0.012743647 0.033319542 0.0096072469 -329.77833 0 1415300 -329.77833 -329.77833 0.00050059679 0.00039376043 0.00066884559 0.00043918436 -329.77833 0 1415400 -329.77833 -329.77833 -4.4324696e-06 -4.6993497e-06 -4.8915881e-06 -3.7064711e-06 -329.77833 0 1415500 -329.77833 -329.77833 1.9061353e-09 -1.9534642e-08 2.4118025e-08 1.1350233e-09 -329.77833 0 1415502 -329.77833 -329.77833 4.6722148e-09 7.4313652e-09 4.0396772e-10 6.1813113e-09 -329.77833 0 Loop time of 0.713395 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.777062585 -329.77832912 -329.77832912 Force two-norm initial, final = 0.571154 1.80518e-11 Force max component initial, final = 0.550582 9.22636e-12 Final line search alpha, max atom move = 1 9.22636e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60178 | 0.60178 | 0.60178 | 0.0 | 84.35 Neigh | 0.021966 | 0.021966 | 0.021966 | 0.0 | 3.08 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 3.05 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.13 Other | | 0.06685 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1415502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415502 -329.81772 -329.81772 -189.93237 45.720852 -31.597149 -583.92082 -329.81772 0 1415600 -329.81994 -329.81994 -2.9558055 -7.230459 4.0654614 -5.7024188 -329.81994 0 1415700 -329.81996 -329.81996 0.35977108 -0.78088315 1.2305253 0.62967107 -329.81996 0 1415800 -329.81996 -329.81996 0.045737558 -0.041968581 0.096780041 0.082401214 -329.81996 0 1415900 -329.81996 -329.81996 -0.0027271038 -0.0027142067 -0.0023983854 -0.0030687193 -329.81996 0 1416000 -329.81996 -329.81996 -6.3300447e-06 2.2154251e-05 -6.5948209e-05 2.4803823e-05 -329.81996 0 1416094 -329.81996 -329.81996 -6.3731123e-08 -1.5793145e-07 -5.6589844e-08 2.332792e-08 -329.81996 0 Loop time of 0.488293 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.817724955 -329.81996014 -329.81996014 Force two-norm initial, final = 0.752478 1.6183e-09 Force max component initial, final = 0.725003 4.39841e-10 Final line search alpha, max atom move = 1 4.39841e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38271 | 0.38271 | 0.38271 | 0.0 | 78.38 Neigh | 0.046605 | 0.046605 | 0.046605 | 0.0 | 9.54 Comm | 0.016158 | 0.016158 | 0.016158 | 0.0 | 3.31 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.12 Other | | 0.04212 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1416094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416094 -329.86825 -329.86825 -240.50334 41.852916 -39.908371 -723.45458 -329.86825 0 1416100 -329.87095 -329.87095 193.01618 49.287848 277.65456 252.10614 -329.87095 0 1416200 -329.87175 -329.87175 4.329866 4.2468119 4.6078054 4.1349806 -329.87175 0 1416300 -329.87176 -329.87176 1.7837643 1.6469309 2.3674637 1.3368985 -329.87176 0 1416400 -329.87176 -329.87176 -0.24821272 -0.67921121 0.022606959 -0.088033919 -329.87176 0 1416500 -329.87176 -329.87176 -0.00088862611 -0.0012796898 0.00075991296 -0.0021461015 -329.87176 0 1416600 -329.87176 -329.87176 -0.0013773847 -0.0086001203 0.0048134108 -0.00034544473 -329.87176 0 1416628 -329.87176 -329.87176 -0.0052578849 -0.0042551737 -0.0065928317 -0.0049256491 -329.87176 0 Loop time of 0.370736 on 1 procs for 534 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 = -329.868251858 -329.87175612 -329.87175612 Force two-norm initial, final = 0.930743 1.2003e-05 Force max component initial, final = 0.898093 8.18253e-06 Final line search alpha, max atom move = 1 8.18253e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29737 | 0.29737 | 0.29737 | 0.0 | 80.21 Neigh | 0.029965 | 0.029965 | 0.029965 | 0.0 | 8.08 Comm | 0.011843 | 0.011843 | 0.011843 | 0.0 | 3.19 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.14 Other | | 0.03094 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1416628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416628 -329.92906 -329.92906 -288.61664 32.790693 -46.888834 -851.75179 -329.92906 0 1416700 -329.93397 -329.93397 3.4268778 4.4705437 2.112492 3.6975978 -329.93397 0 1416800 -329.93404 -329.93404 0.90096787 0.32142117 1.7886012 0.59288126 -329.93404 0 1416900 -329.93404 -329.93404 -0.065063061 -0.17518972 0.22004359 -0.24004305 -329.93404 0 1417000 -329.93404 -329.93404 0.028913745 0.057784408 0.078937683 -0.049980858 -329.93404 0 1417100 -329.93404 -329.93404 -7.9480052e-05 -3.7387076e-05 -3.4091409e-05 -0.00016696167 -329.93404 0 1417200 -329.93404 -329.93404 -1.2495853e-05 -1.1586224e-05 -1.316855e-05 -1.2732784e-05 -329.93404 0 1417261 -329.93404 -329.93404 5.9508272e-07 3.4956041e-07 2.4596271e-07 1.189725e-06 -329.93404 0 Loop time of 0.442637 on 1 procs for 633 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929059699 -329.934039956 -329.934039956 Force two-norm initial, final = 1.0946 1.57775e-09 Force max component initial, final = 1.05712 1.47678e-09 Final line search alpha, max atom move = 1 1.47678e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36431 | 0.36431 | 0.36431 | 0.0 | 82.30 Neigh | 0.025796 | 0.025796 | 0.025796 | 0.0 | 5.83 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 3.11 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.11 Other | | 0.03817 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417261 -329.99976 -329.99976 -321.1655 35.187989 -49.297814 -949.38667 -329.99976 0 1417300 -330.00585 -330.00585 -34.37351 -28.269916 -12.777583 -62.07303 -330.00585 0 1417400 -330.00616 -330.00616 -1.1178286 3.7638947 -3.6587509 -3.4586296 -330.00616 0 1417500 -330.00616 -330.00616 -1.0306803 -1.0112862 -2.0739019 -0.0068528329 -330.00616 0 1417600 -330.00616 -330.00616 -0.66247059 -1.7132733 0.58861839 -0.86275685 -330.00616 0 1417700 -330.00616 -330.00616 -0.0019995697 -0.0049612945 -0.0061332385 0.0050958239 -330.00616 0 1417800 -330.00616 -330.00616 -0.0010368653 -0.0031748047 0.0060555772 -0.0059913683 -330.00616 0 1417900 -330.00616 -330.00616 1.6390328e-05 -1.895766e-05 2.8251736e-05 3.9876907e-05 -330.00616 0 1418000 -330.00616 -330.00616 4.8123417e-05 4.6124556e-05 4.9177903e-05 4.9067792e-05 -330.00616 0 1418100 -330.00616 -330.00616 -6.4560079e-09 -1.1736605e-08 -8.4995616e-09 8.6814336e-10 -330.00616 0 1418188 -330.00616 -330.00616 -6.5006601e-09 2.1554728e-09 -1.3937132e-08 -7.7203208e-09 -330.00616 0 Loop time of 0.640575 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 = -329.999764721 -330.006162742 -330.006162742 Force two-norm initial, final = 1.22021 2.80225e-11 Force max component initial, final = 1.17798 1.7288e-11 Final line search alpha, max atom move = 1 1.7288e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53185 | 0.53185 | 0.53185 | 0.0 | 83.03 Neigh | 0.032234 | 0.032234 | 0.032234 | 0.0 | 5.03 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 3.09 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.11 Other | | 0.05583 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 102 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 : 1418188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418188 -330.07805 -330.07805 -334.7466 43.502487 -47.709825 -1000.0325 -330.07805 0 1418200 -330.08439 -330.08439 256.62171 61.730209 571.12447 137.01044 -330.08439 0 1418300 -330.08548 -330.08548 2.1071054 7.4053806 3.9572356 -5.0413001 -330.08548 0 1418400 -330.0855 -330.0855 0.23298003 1.0556158 -0.32050113 -0.036174557 -330.0855 0 1418500 -330.0855 -330.0855 0.94388551 0.17187841 0.35889605 2.3008821 -330.0855 0 1418600 -330.0855 -330.0855 -0.02752269 -0.018072953 -0.029973303 -0.034521815 -330.0855 0 1418661 -330.0855 -330.0855 -0.00085672661 0.0013319417 0.0014193563 -0.0053214778 -330.0855 0 Loop time of 0.348404 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.07804585 -330.085498831 -330.085498831 Force two-norm initial, final = 1.28681 1.82798e-05 Force max component initial, final = 1.24046 6.60223e-06 Final line search alpha, max atom move = 1 6.60223e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26848 | 0.26848 | 0.26848 | 0.0 | 77.06 Neigh | 0.039547 | 0.039547 | 0.039547 | 0.0 | 11.35 Comm | 0.011727 | 0.011727 | 0.011727 | 0.0 | 3.37 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.11 Other | | 0.02817 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 119 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 : 1418661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418661 -330.15946 -330.15946 -335.91387 37.359434 -45.633378 -999.46766 -330.15946 0 1418700 -330.16715 -330.16715 0.19910194 28.424151 -23.280747 -4.5460978 -330.16715 0 1418800 -330.16741 -330.16741 1.7216127 2.4731905 3.172159 -0.48051136 -330.16741 0 1418900 -330.16741 -330.16741 -0.21049976 -1.0678601 0.17524826 0.26111254 -330.16741 0 1419000 -330.16741 -330.16741 0.030013776 0.17728456 -0.25806416 0.17082093 -330.16741 0 1419100 -330.16741 -330.16741 0.002266659 0.0026225826 0.00024225874 0.0039351356 -330.16741 0 1419200 -330.16741 -330.16741 9.1218159e-07 -5.7432124e-06 -9.4670251e-06 1.7946782e-05 -330.16741 0 1419278 -330.16741 -330.16741 2.7038943e-06 -5.2591825e-06 1.5089837e-05 -1.7189718e-06 -330.16741 0 Loop time of 0.444778 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.15946313 -330.167413822 -330.167413822 Force two-norm initial, final = 1.28795 2.00489e-08 Force max component initial, final = 1.23939 1.87072e-08 Final line search alpha, max atom move = 1 1.87072e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36034 | 0.36034 | 0.36034 | 0.0 | 81.02 Neigh | 0.031143 | 0.031143 | 0.031143 | 0.0 | 7.00 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 3.22 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.11 Other | | 0.03838 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419278 -330.23809 -330.23809 -327.67016 7.1681618 -43.573219 -946.60541 -330.23809 0 1419300 -330.2453 -330.2453 -2.9138286 9.9804887 -35.575433 16.853459 -330.2453 0 1419400 -330.24579 -330.24579 4.2745106 1.1272075 9.2773163 2.4190081 -330.24579 0 1419500 -330.24581 -330.24581 0.010952885 0.53744921 0.099076782 -0.60366733 -330.24581 0 1419600 -330.24581 -330.24581 0.10456743 -0.038948126 0.70139921 -0.34874878 -330.24581 0 1419700 -330.24581 -330.24581 0.13305115 -0.51153377 0.42255692 0.4881303 -330.24581 0 1419800 -330.24581 -330.24581 -0.0025355397 -0.018115601 0.0039118016 0.0065971806 -330.24581 0 1419900 -330.24581 -330.24581 -0.0035326535 0.0012872598 -0.0060238807 -0.0058613396 -330.24581 0 1419908 -330.24581 -330.24581 -0.0010757967 0.0001344164 -0.0015448717 -0.0018169349 -330.24581 0 Loop time of 0.53397 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23809046 -330.245809443 -330.245809443 Force two-norm initial, final = 1.22138 3.04388e-06 Force max component initial, final = 1.1735 2.25297e-06 Final line search alpha, max atom move = 1 2.25297e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42353 | 0.42353 | 0.42353 | 0.0 | 79.32 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 8.33 Comm | 0.017646 | 0.017646 | 0.017646 | 0.0 | 3.30 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.12 Other | | 0.04755 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 120 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 : 1419908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419908 -330.30705 -330.30705 -301.5466 -39.347404 -37.397014 -827.89538 -330.30705 0 1420000 -330.31351 -330.31351 -24.329846 -27.391358 -5.8147903 -39.78339 -330.31351 0 1420100 -330.31354 -330.31354 -0.15321602 0.13023575 -0.85432185 0.26443804 -330.31354 0 1420200 -330.31354 -330.31354 0.58919536 0.82637352 -0.11559713 1.0568097 -330.31354 0 1420300 -330.31354 -330.31354 -0.024524388 -0.14568757 -0.018572403 0.090686806 -330.31354 0 1420400 -330.31354 -330.31354 0.00016750398 -1.0702456e-06 -0.0002529341 0.00075651628 -330.31354 0 1420418 -330.31354 -330.31354 -1.8475309e-06 3.8268202e-06 -2.3413762e-05 1.4044349e-05 -330.31354 0 Loop time of 0.425455 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 = -330.307045475 -330.313540305 -330.313540305 Force two-norm initial, final = 1.07103 4.29791e-07 Force max component initial, final = 1.02605 9.41533e-08 Final line search alpha, max atom move = 1 9.41533e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34259 | 0.34259 | 0.34259 | 0.0 | 80.52 Neigh | 0.030098 | 0.030098 | 0.030098 | 0.0 | 7.07 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.22 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.10 Other | | 0.03855 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1420418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420418 -330.35892 -330.35892 -237.16834 -80.296126 -19.565627 -611.64327 -330.35892 0 1420500 -330.36291 -330.36291 -8.275589 -3.9646155 -17.940298 -2.9218532 -330.36291 0 1420600 -330.36298 -330.36298 0.46230264 -0.33412024 -0.079741492 1.8007696 -330.36298 0 1420700 -330.36298 -330.36298 -1.2428839 -1.9430767 0.31712441 -2.1026993 -330.36298 0 1420800 -330.36298 -330.36298 1.2249172 2.3052286 0.19289143 1.1766316 -330.36298 0 1420900 -330.36298 -330.36298 0.050479551 0.027972347 0.081139694 0.04232661 -330.36298 0 1421000 -330.36298 -330.36298 0.036397865 -0.012643836 0.072294122 0.04954331 -330.36298 0 1421100 -330.36298 -330.36298 0.013544611 -0.00085445578 0.030539069 0.010949219 -330.36298 0 1421200 -330.36298 -330.36298 -2.9246956e-09 1.2806663e-06 5.8131184e-06 -7.1025588e-06 -330.36298 0 1421300 -330.36298 -330.36298 -6.8480661e-09 -3.6004849e-10 -1.3286762e-08 -6.8973882e-09 -330.36298 0 1421302 -330.36298 -330.36298 -2.6446413e-08 1.9118381e-08 -4.2066229e-09 -9.4250998e-08 -330.36298 0 Loop time of 0.646866 on 1 procs for 884 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358922155 -330.362984928 -330.362984928 Force two-norm initial, final = 0.797804 1.19721e-10 Force max component initial, final = 0.757835 1.16797e-10 Final line search alpha, max atom move = 1 1.16797e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52565 | 0.52565 | 0.52565 | 0.0 | 81.26 Neigh | 0.043158 | 0.043158 | 0.043158 | 0.0 | 6.67 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.16 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.11 Other | | 0.05674 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1421302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421302 -330.38717 -330.38717 -116.84725 -89.635249 16.762071 -277.66859 -330.38717 0 1421400 -330.38822 -330.38822 14.599764 30.350679 -1.3686 14.817212 -330.38822 0 1421500 -330.38824 -330.38824 -3.7348506 -0.88728572 -2.926567 -7.3906992 -330.38824 0 1421600 -330.38824 -330.38824 0.73246478 0.33599034 0.72406955 1.1373345 -330.38824 0 1421700 -330.38824 -330.38824 0.11408259 0.18255185 0.37865596 -0.21896005 -330.38824 0 1421800 -330.38824 -330.38824 0.48662477 0.58317309 0.31170616 0.56499508 -330.38824 0 1421900 -330.38824 -330.38824 -0.5360334 -0.48733476 -0.094822473 -1.025943 -330.38824 0 1422000 -330.38824 -330.38824 0.0071100156 -0.02028038 0.011261365 0.030349063 -330.38824 0 1422100 -330.38824 -330.38824 -0.045165109 -0.042836962 -0.041346181 -0.051312185 -330.38824 0 1422200 -330.38824 -330.38824 -0.00019617888 -0.00032885066 -0.00034345568 8.3769686e-05 -330.38824 0 1422300 -330.38824 -330.38824 -3.4670479e-07 -1.1531914e-06 8.2058991e-07 -7.0751285e-07 -330.38824 0 1422400 -330.38824 -330.38824 6.2909109e-09 2.2024143e-08 5.6721658e-08 -5.9873068e-08 -330.38824 0 1422448 -330.38824 -330.38824 2.316919e-09 8.9626283e-10 1.619858e-09 4.434636e-09 -330.38824 0 Loop time of 0.803773 on 1 procs for 1146 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38717056 -330.388244781 -330.388244781 Force two-norm initial, final = 0.379307 6.73329e-12 Force max component initial, final = 0.343958 5.49371e-12 Final line search alpha, max atom move = 1 5.49371e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67057 | 0.67057 | 0.67057 | 0.0 | 83.43 Neigh | 0.036015 | 0.036015 | 0.036015 | 0.0 | 4.48 Comm | 0.024686 | 0.024686 | 0.024686 | 0.0 | 3.07 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.12 Other | | 0.07139 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1422448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422448 -330.38749 -330.38749 67.707214 -65.308679 81.885335 186.54498 -330.38749 0 1422500 -330.38791 -330.38791 -10.188309 7.0683753 -7.5033075 -30.129995 -330.38791 0 1422600 -330.38792 -330.38792 -0.85491051 -1.6145967 1.3894998 -2.3396346 -330.38792 0 1422700 -330.38792 -330.38792 0.35115437 0.6701857 0.8270516 -0.44377421 -330.38792 0 1422800 -330.38792 -330.38792 0.16205245 0.6790629 -0.13312401 -0.05978154 -330.38792 0 1422900 -330.38792 -330.38792 0.011864185 0.0090324059 0.082068372 -0.055508223 -330.38792 0 1423000 -330.38792 -330.38792 -3.1356766e-07 4.5938504e-07 -4.3071997e-06 2.9071117e-06 -330.38792 0 1423100 -330.38792 -330.38792 8.3453883e-07 1.2153331e-06 9.5929732e-07 3.2898608e-07 -330.38792 0 1423166 -330.38792 -330.38792 5.4139787e-08 9.5681837e-11 5.1395701e-08 1.1092798e-07 -330.38792 0 Loop time of 0.512748 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387486481 -330.387922561 -330.387922561 Force two-norm initial, final = 0.276973 1.52088e-10 Force max component initial, final = 0.231052 1.37386e-10 Final line search alpha, max atom move = 1 1.37386e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43174 | 0.43174 | 0.43174 | 0.0 | 84.20 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 3.51 Comm | 0.015591 | 0.015591 | 0.015591 | 0.0 | 3.04 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.12 Other | | 0.0467 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1423166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423166 -330.36168 -330.36168 202.28837 -73.118991 137.86835 542.11574 -330.36168 0 1423200 -330.36393 -330.36393 -9.0123617 -43.074643 -43.226787 59.264345 -330.36393 0 1423300 -330.36402 -330.36402 -0.088512636 -0.31322536 -0.27072224 0.31840969 -330.36402 0 1423400 -330.36402 -330.36402 -0.0080382077 0.0083032058 -0.031705819 -0.00071200956 -330.36402 0 1423500 -330.36402 -330.36402 -0.0054037366 -0.011601311 -0.0045931549 -1.6743852e-05 -330.36402 0 1423571 -330.36402 -330.36402 0.000395635 -0.0039623925 -0.00068018874 0.0058294862 -330.36402 0 Loop time of 0.326626 on 1 procs for 405 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 = -330.361682885 -330.36401978 -330.36401978 Force two-norm initial, final = 0.726035 9.42976e-06 Force max component initial, final = 0.671492 7.21968e-06 Final line search alpha, max atom move = 1 7.21968e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25886 | 0.25886 | 0.25886 | 0.0 | 79.25 Neigh | 0.027279 | 0.027279 | 0.027279 | 0.0 | 8.35 Comm | 0.010721 | 0.010721 | 0.010721 | 0.0 | 3.28 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.12 Other | | 0.02931 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1423571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423571 -330.31858 -330.31858 259.56137 -102.0244 162.4432 718.26529 -330.31858 0 1423600 -330.32228 -330.32228 -71.052546 -147.64228 -2.6498362 -62.865517 -330.32228 0 1423700 -330.32243 -330.32243 -2.8825509 -3.9316064 -3.6330173 -1.0830289 -330.32243 0 1423800 -330.32243 -330.32243 -0.34085586 -0.53819844 -0.068086387 -0.41628274 -330.32243 0 1423900 -330.32243 -330.32243 -0.0029922025 0.01088863 -0.07762883 0.057763592 -330.32243 0 1424000 -330.32243 -330.32243 -0.00047781928 -0.00048655489 -0.00047380048 -0.00047310246 -330.32243 0 1424099 -330.32243 -330.32243 6.1809855e-06 5.9059697e-06 6.1164072e-06 6.5205797e-06 -330.32243 0 Loop time of 0.403878 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.318577621 -330.322430355 -330.322430355 Force two-norm initial, final = 0.957181 1.53798e-08 Force max component initial, final = 0.889806 8.07643e-09 Final line search alpha, max atom move = 1 8.07643e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3261 | 0.3261 | 0.3261 | 0.0 | 80.74 Neigh | 0.027362 | 0.027362 | 0.027362 | 0.0 | 6.77 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 3.26 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.13 Other | | 0.03663 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 1424099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424099 -330.26584 -330.26584 276.58018 -124.3478 166.75216 787.33619 -330.26584 0 1424100 -330.26612 -330.26612 -290.65606 -461.73858 -307.54954 -102.68004 -330.26612 0 1424200 -330.27025 -330.27025 -4.870762 0.4421671 -16.763506 1.709053 -330.27025 0 1424300 -330.2703 -330.2703 -0.38640223 -0.084354595 -0.50646743 -0.56838467 -330.2703 0 1424400 -330.2703 -330.2703 -0.74352287 -0.29915592 -0.19077165 -1.740641 -330.2703 0 1424500 -330.2703 -330.2703 -0.0048204409 0.018287654 0.054818621 -0.087567598 -330.2703 0 1424600 -330.2703 -330.2703 0.02942604 0.023874983 0.031801618 0.032601519 -330.2703 0 1424700 -330.2703 -330.2703 -0.0012998208 -0.0035113891 -0.00028859104 -9.9482167e-05 -330.2703 0 1424800 -330.2703 -330.2703 -0.000736856 0.0066318531 -0.0011746801 -0.007667741 -330.2703 0 1424900 -330.2703 -330.2703 9.7284674e-07 -4.5689942e-06 5.195511e-06 2.2920234e-06 -330.2703 0 1424939 -330.2703 -330.2703 4.5703525e-08 -1.9985071e-08 2.8674739e-09 1.5422817e-07 -330.2703 0 Loop time of 0.721033 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.265841817 -330.270296788 -330.270296788 Force two-norm initial, final = 1.04833 2.92715e-10 Force max component initial, final = 0.975543 1.9106e-10 Final line search alpha, max atom move = 1 1.9106e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60098 | 0.60098 | 0.60098 | 0.0 | 83.35 Neigh | 0.025615 | 0.025615 | 0.025615 | 0.0 | 3.55 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 3.10 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.13 Other | | 0.07093 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 1424939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424939 -330.31599 -330.31599 -197.54345 -40.167822 1.0330889 -553.4956 -330.31599 0 1425000 -330.31847 -330.31847 -2.2545836 2.4827965 -1.7229437 -7.5236038 -330.31847 0 1425100 -330.31853 -330.31853 0.086426914 -0.34400782 0.10485686 0.4984317 -330.31853 0 1425200 -330.31853 -330.31853 0.39226276 0.18910326 0.56981884 0.4178662 -330.31853 0 1425300 -330.31853 -330.31853 0.028467454 -1.0066902 1.7399675 -0.6478749 -330.31853 0 1425400 -330.31853 -330.31853 -0.032412265 -0.030967355 -0.04266185 -0.023607589 -330.31853 0 1425500 -330.31853 -330.31853 -0.0026034876 -0.0061185046 0.00050895595 -0.0022009141 -330.31853 0 1425522 -330.31853 -330.31853 -0.0071499218 -0.034202205 -0.0023135729 0.015066013 -330.31853 0 Loop time of 0.436471 on 1 procs for 583 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315985832 -330.318527072 -330.318527072 Force two-norm initial, final = 0.716383 4.84655e-05 Force max component initial, final = 0.685932 4.23784e-05 Final line search alpha, max atom move = 1 4.23784e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35642 | 0.35642 | 0.35642 | 0.0 | 81.66 Neigh | 0.026796 | 0.026796 | 0.026796 | 0.0 | 6.14 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.21 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.12 Other | | 0.03864 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1425522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425522 -330.26205 -330.26205 256.88626 -143.35611 181.0942 732.92068 -330.26205 0 1425600 -330.26589 -330.26589 12.143423 17.194705 8.6922598 10.543303 -330.26589 0 1425700 -330.26592 -330.26592 1.9674425 3.5934875 2.0890418 0.21979832 -330.26592 0 1425800 -330.26592 -330.26592 1.17965 2.1881037 1.2032215 0.14762471 -330.26592 0 1425900 -330.26592 -330.26592 -1.4367415 -1.3471487 -0.80626029 -2.1568156 -330.26592 0 1426000 -330.26592 -330.26592 0.031510149 -0.08160866 -0.19276587 0.36890497 -330.26592 0 1426100 -330.26592 -330.26592 -0.19174897 -0.25768698 -0.23067646 -0.086883469 -330.26592 0 1426200 -330.26592 -330.26592 -0.014092834 -0.025937423 0.037541391 -0.05388247 -330.26592 0 1426300 -330.26592 -330.26592 2.3050977e-05 0.00040413557 0.0014295389 -0.0017645215 -330.26592 0 1426400 -330.26592 -330.26592 4.076229e-07 -2.2557292e-06 4.0477768e-06 -5.6917894e-07 -330.26592 0 1426422 -330.26592 -330.26592 -2.0932127e-07 -7.5632464e-08 -6.499925e-07 9.7661154e-08 -330.26592 0 Loop time of 0.634322 on 1 procs for 900 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262049714 -330.2659189 -330.2659189 Force two-norm initial, final = 0.988424 8.40251e-10 Force max component initial, final = 0.908153 8.05454e-10 Final line search alpha, max atom move = 1 8.05454e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53572 | 0.53572 | 0.53572 | 0.0 | 84.46 Neigh | 0.020679 | 0.020679 | 0.020679 | 0.0 | 3.26 Comm | 0.019529 | 0.019529 | 0.019529 | 0.0 | 3.08 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.12 Other | | 0.05746 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 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 : 1426422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426422 -330.20946 -330.20946 242.70201 -129.6945 163.04954 694.75098 -330.20946 0 1426500 -330.2128 -330.2128 26.15862 33.251497 61.322196 -16.097833 -330.2128 0 1426600 -330.21285 -330.21285 -4.2582179 -3.462033 -5.3215332 -3.9910875 -330.21285 0 1426700 -330.21285 -330.21285 0.1508451 -0.04017796 0.30118483 0.19152844 -330.21285 0 1426800 -330.21285 -330.21285 0.011062906 0.25563747 0.0010481848 -0.22349693 -330.21285 0 1426900 -330.21285 -330.21285 -0.00045817151 0.014413128 -0.020763918 0.0049762751 -330.21285 0 1427000 -330.21285 -330.21285 8.7419019e-06 0.0009003157 -0.00067575733 -0.00019833266 -330.21285 0 1427100 -330.21285 -330.21285 -3.5094885e-06 -0.00019396058 0.00014551875 3.7913363e-05 -330.21285 0 1427200 -330.21285 -330.21285 6.9516846e-07 1.046703e-06 1.0248404e-06 1.3961982e-08 -330.21285 0 1427261 -330.21285 -330.21285 4.2076783e-09 7.0779951e-09 6.9032952e-09 -1.3582555e-09 -330.21285 0 Loop time of 0.570002 on 1 procs for 839 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 = -330.20945541 -330.21284815 -330.21284815 Force two-norm initial, final = 0.932795 1.97726e-11 Force max component initial, final = 0.861006 8.7752e-12 Final line search alpha, max atom move = 1 8.7752e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4782 | 0.4782 | 0.4782 | 0.0 | 83.90 Neigh | 0.024039 | 0.024039 | 0.024039 | 0.0 | 4.22 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 3.03 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.11 Other | | 0.04975 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1427261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427261 -330.16112 -330.16112 220.69952 -96.473513 140.73071 617.84135 -330.16112 0 1427300 -330.16369 -330.16369 4.8969028 11.360296 -2.1067818 5.4371946 -330.16369 0 1427400 -330.16376 -330.16376 -2.0327119 1.9586964 -4.7128943 -3.3439378 -330.16376 0 1427500 -330.16376 -330.16376 0.1505649 0.31956745 -0.27901803 0.4111453 -330.16376 0 1427600 -330.16376 -330.16376 0.13308496 0.008295608 0.32417449 0.066784785 -330.16376 0 1427700 -330.16376 -330.16376 -0.18101114 -0.10501554 -0.23080283 -0.20721506 -330.16376 0 1427800 -330.16376 -330.16376 -0.0091380426 0.005295605 -0.020756524 -0.011953209 -330.16376 0 1427900 -330.16376 -330.16376 -0.0022946596 -0.013853853 0.0072463859 -0.00027651195 -330.16376 0 1428000 -330.16376 -330.16376 -1.4002575e-05 0.00045290699 0.00033594711 -0.00083086183 -330.16376 0 1428061 -330.16376 -330.16376 4.1867805e-05 4.2053942e-05 4.2723864e-05 4.0825607e-05 -330.16376 0 Loop time of 0.540888 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.161120028 -330.16376042 -330.16376042 Force two-norm initial, final = 0.82436 9.45745e-08 Force max component initial, final = 0.76582 5.29624e-08 Final line search alpha, max atom move = 1 5.29624e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4508 | 0.4508 | 0.4508 | 0.0 | 83.35 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 4.97 Comm | 0.016546 | 0.016546 | 0.016546 | 0.0 | 3.06 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.04591 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 83 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 : 1428061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428061 -330.12015 -330.12015 190.2165 -56.151881 114.31281 512.48857 -330.12015 0 1428100 -330.1219 -330.1219 1.7402905 -3.2509694 3.4415847 5.0302562 -330.1219 0 1428200 -330.12195 -330.12195 0.077631038 -0.29146837 -2.0817724 2.6061338 -330.12195 0 1428300 -330.12195 -330.12195 0.74325977 0.78265202 0.65166013 0.79546715 -330.12195 0 1428400 -330.12196 -330.12196 0.054153305 0.07658257 -0.21356267 0.29944002 -330.12196 0 1428500 -330.12196 -330.12196 -0.024488278 0.081938338 -0.099717328 -0.055685844 -330.12196 0 1428600 -330.12196 -330.12196 -0.088421534 -0.048109513 -0.14850406 -0.068651026 -330.12196 0 1428700 -330.12196 -330.12196 -0.021902045 0.028572359 -0.11309412 0.018815624 -330.12196 0 1428800 -330.12196 -330.12196 0.0010987425 0.0068714937 0.003591541 -0.0071668071 -330.12196 0 1428849 -330.12196 -330.12196 0.0073143308 0.0086246711 0.0075334653 0.005784856 -330.12196 0 Loop time of 0.528444 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.120152746 -330.121955095 -330.121955095 Force two-norm initial, final = 0.679279 1.70492e-05 Force max component initial, final = 0.635336 1.06946e-05 Final line search alpha, max atom move = 1 1.06946e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45108 | 0.45108 | 0.45108 | 0.0 | 85.36 Neigh | 0.014582 | 0.014582 | 0.014582 | 0.0 | 2.76 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 2.95 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.04648 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1428849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428849 -330.08854 -330.08854 149.60576 -21.66046 83.569626 386.90812 -330.08854 0 1428900 -330.08955 -330.08955 -1.8110604 -4.7005216 -2.6408082 1.9081486 -330.08955 0 1429000 -330.08956 -330.08956 0.39572386 0.57616323 0.00016257831 0.61084576 -330.08956 0 1429100 -330.08956 -330.08956 0.71339294 0.65586803 1.0318852 0.45242557 -330.08956 0 1429200 -330.08956 -330.08956 0.45709838 0.33112359 0.53135745 0.50881408 -330.08956 0 1429300 -330.08956 -330.08956 -0.0061319142 0.0031887918 -0.014541699 -0.0070428352 -330.08956 0 1429376 -330.08956 -330.08956 -0.034913432 -0.046052017 -0.026356487 -0.032331793 -330.08956 0 Loop time of 0.367763 on 1 procs for 527 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 = -330.088535801 -330.089562427 -330.089562427 Force two-norm initial, final = 0.509983 8.37787e-05 Force max component initial, final = 0.479722 5.71086e-05 Final line search alpha, max atom move = 1 5.71086e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30759 | 0.30759 | 0.30759 | 0.0 | 83.64 Neigh | 0.016568 | 0.016568 | 0.016568 | 0.0 | 4.51 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 3.03 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.12 Other | | 0.03192 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429376 -330.06747 -330.06747 100.62398 2.0018238 50.918859 248.95127 -330.06747 0 1429400 -330.06787 -330.06787 -8.848447 -8.2061521 -10.574766 -7.7644233 -330.06787 0 1429500 -330.0679 -330.0679 0.93204009 -0.082936478 -0.19257398 3.0716307 -330.0679 0 1429600 -330.0679 -330.0679 0.173262 0.032069817 0.081623172 0.40609302 -330.0679 0 1429700 -330.0679 -330.0679 0.028772543 -0.0011947168 0.040732284 0.046780061 -330.0679 0 1429800 -330.0679 -330.0679 0.07263109 0.1140512 0.069788264 0.034053805 -330.0679 0 1429900 -330.0679 -330.0679 0.00020218208 0.0009135476 0.00031383601 -0.00062083737 -330.0679 0 1430000 -330.0679 -330.0679 3.4819436e-08 -3.0258762e-07 7.556915e-08 3.3147678e-07 -330.0679 0 1430100 -330.0679 -330.0679 8.4416603e-10 1.1002476e-08 1.6646047e-08 -2.5116025e-08 -330.0679 0 1430124 -330.0679 -330.0679 -1.4532085e-07 -1.2627458e-07 -7.7987359e-08 -2.317006e-07 -330.0679 0 Loop time of 0.494021 on 1 procs for 748 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 = -330.067469186 -330.067897725 -330.067897725 Force two-norm initial, final = 0.326902 3.42886e-10 Force max component initial, final = 0.308707 2.87311e-10 Final line search alpha, max atom move = 1 2.87311e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42521 | 0.42521 | 0.42521 | 0.0 | 86.07 Neigh | 0.010586 | 0.010586 | 0.010586 | 0.0 | 2.14 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 2.90 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.04314 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 33 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 : 1430124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430124 -330.05772 -330.05772 42.272372 5.6040843 18.672868 102.54016 -330.05772 0 1430200 -330.0578 -330.0578 -0.56215386 -0.91913951 0.46785826 -1.2351803 -330.0578 0 1430300 -330.0578 -330.0578 -0.04846817 -0.26010336 -0.34076919 0.45546805 -330.0578 0 1430400 -330.0578 -330.0578 -0.008350656 -0.012527862 -0.0064497265 -0.0060743796 -330.0578 0 1430500 -330.0578 -330.0578 -0.0032409799 -0.00343746 -0.0030623661 -0.0032231136 -330.0578 0 1430600 -330.0578 -330.0578 -2.7535793e-07 2.6964047e-07 1.0807989e-06 -2.1765132e-06 -330.0578 0 1430611 -330.0578 -330.0578 1.5097335e-08 3.332783e-07 -1.5054228e-08 -2.7293206e-07 -330.0578 0 Loop time of 0.329104 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057721869 -330.057800944 -330.057800944 Force two-norm initial, final = 0.134544 9.34504e-10 Force max component initial, final = 0.127163 4.13324e-10 Final line search alpha, max atom move = 1 4.13324e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28308 | 0.28308 | 0.28308 | 0.0 | 86.02 Neigh | 0.0070319 | 0.0070319 | 0.0070319 | 0.0 | 2.14 Comm | 0.0095921 | 0.0095921 | 0.0095921 | 0.0 | 2.91 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.11 Other | | 0.02896 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1430611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430611 -330.05958 -330.05958 -22.780112 -7.9665096 -12.923497 -47.45033 -330.05958 0 1430700 -330.05961 -330.05961 0.56193038 -0.077403825 0.08013788 1.6830571 -330.05961 0 1430800 -330.05961 -330.05961 -0.72605769 -0.89854402 -1.2726419 -0.0069871285 -330.05961 0 1430900 -330.05961 -330.05961 -0.035132637 -0.26750274 0.27311898 -0.11101416 -330.05961 0 1431000 -330.05961 -330.05961 0.081596115 0.23853475 0.086189651 -0.079936056 -330.05961 0 1431100 -330.05961 -330.05961 0.00071384208 0.00055126693 0.00094359874 0.00064666058 -330.05961 0 1431200 -330.05961 -330.05961 7.2116518e-06 1.6785985e-06 6.1083183e-06 1.3848039e-05 -330.05961 0 1431300 -330.05961 -330.05961 9.9075997e-08 2.8486082e-07 1.4604565e-07 -1.3367848e-07 -330.05961 0 1431357 -330.05961 -330.05961 -1.1337935e-09 1.3636609e-09 1.9488288e-09 -6.7138704e-09 -330.05961 0 Loop time of 0.52939 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.059575508 -330.059607899 -330.059607899 Force two-norm initial, final = 0.0664752 9.94153e-12 Force max component initial, final = 0.0588468 8.32634e-12 Final line search alpha, max atom move = 1 8.32634e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46236 | 0.46236 | 0.46236 | 0.0 | 87.34 Neigh | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 0.38 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 2.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.12 Other | | 0.04912 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431357 -330.07286 -330.07286 -82.336809 -11.481212 -43.914543 -191.61467 -330.07286 0 1431400 -330.07314 -330.07314 4.016737 3.1069899 2.9345261 6.0086949 -330.07314 0 1431500 -330.07315 -330.07315 1.0392719 3.1087322 0.33541506 -0.32633144 -330.07315 0 1431600 -330.07315 -330.07315 0.54856466 -0.07957167 1.6192188 0.10604687 -330.07315 0 1431700 -330.07315 -330.07315 0.089996515 0.10441668 -0.074205862 0.23977873 -330.07315 0 1431800 -330.07315 -330.07315 0.0062202403 0.0054034823 0.0051958357 0.0080614028 -330.07315 0 1431900 -330.07315 -330.07315 -0.00013208511 -8.5858565e-05 -0.00015361323 -0.00015678354 -330.07315 0 1432000 -330.07315 -330.07315 1.2302614e-05 1.3165503e-05 1.6704226e-05 7.038113e-06 -330.07315 0 1432100 -330.07315 -330.07315 -2.9643764e-08 -3.0951873e-08 -3.6133253e-08 -2.1846166e-08 -330.07315 0 1432161 -330.07315 -330.07315 3.6630169e-09 -7.5811254e-10 1.2605868e-08 -8.5870441e-10 -330.07315 0 Loop time of 0.56106 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.072859286 -330.073154239 -330.073154239 Force two-norm initial, final = 0.254545 1.71388e-11 Force max component initial, final = 0.237631 1.5632e-11 Final line search alpha, max atom move = 1 1.5632e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48305 | 0.48305 | 0.48305 | 0.0 | 86.10 Neigh | 0.010729 | 0.010729 | 0.010729 | 0.0 | 1.91 Comm | 0.016481 | 0.016481 | 0.016481 | 0.0 | 2.94 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.13 Other | | 0.04996 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1432161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432161 -330.09701 -330.09701 -131.79558 4.933361 -74.368878 -325.95122 -330.09701 0 1432200 -330.0978 -330.0978 -18.551431 -5.8266815 -17.967743 -31.85987 -330.0978 0 1432300 -330.09783 -330.09783 2.8850166 3.1009893 3.9669167 1.5871439 -330.09783 0 1432400 -330.09783 -330.09783 0.28123971 0.2170833 0.28939889 0.33723694 -330.09783 0 1432500 -330.09783 -330.09783 0.080706 0.056981487 0.20529813 -0.020161619 -330.09783 0 1432600 -330.09783 -330.09783 -0.005017765 0.008570013 -0.008502942 -0.015120366 -330.09783 0 1432700 -330.09783 -330.09783 -1.8049115e-05 9.2957539e-05 3.2186016e-05 -0.0001792909 -330.09783 0 1432800 -330.09783 -330.09783 -8.8115421e-06 5.9203892e-06 -7.1356011e-06 -2.5219415e-05 -330.09783 0 1432833 -330.09783 -330.09783 3.6692224e-07 2.4078637e-06 3.3453011e-07 -1.6416271e-06 -330.09783 0 Loop time of 0.4759 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.097010256 -330.097829292 -330.097829292 Force two-norm initial, final = 0.431003 1.15899e-08 Force max component initial, final = 0.404201 4.13969e-09 Final line search alpha, max atom move = 1 4.13969e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 83.63 Neigh | 0.021797 | 0.021797 | 0.021797 | 0.0 | 4.58 Comm | 0.014232 | 0.014232 | 0.014232 | 0.0 | 2.99 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.11 Other | | 0.04128 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1432833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432833 -330.13114 -330.13114 -173.82018 31.623436 -102.92107 -450.1629 -330.13114 0 1432900 -330.13267 -330.13267 -9.5409336 -4.230473 -4.8526759 -19.539652 -330.13267 0 1433000 -330.13269 -330.13269 -0.28375951 -0.067859869 0.23550056 -1.0189192 -330.13269 0 1433100 -330.13269 -330.13269 -0.05126231 -0.19502253 -0.16754273 0.20877833 -330.13269 0 1433200 -330.13269 -330.13269 0.36697365 1.0203423 -0.36748021 0.44805886 -330.13269 0 1433300 -330.13269 -330.13269 -0.0031251555 -0.014119986 -0.034340125 0.039084645 -330.13269 0 1433400 -330.13269 -330.13269 -4.7134601e-06 -8.0601371e-05 -3.8880816e-05 0.00010534181 -330.13269 0 1433500 -330.13269 -330.13269 -2.2607465e-07 -7.8285406e-07 9.8502884e-08 6.1272337e-09 -330.13269 0 1433554 -330.13269 -330.13269 5.3308709e-08 4.5825692e-08 5.4404952e-08 5.9695482e-08 -330.13269 0 Loop time of 0.510661 on 1 procs for 721 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 = -330.131139406 -330.13268908 -330.13268908 Force two-norm initial, final = 0.595589 2.46859e-10 Force max component initial, final = 0.558169 7.40224e-11 Final line search alpha, max atom move = 1 7.40224e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43075 | 0.43075 | 0.43075 | 0.0 | 84.35 Neigh | 0.019424 | 0.019424 | 0.019424 | 0.0 | 3.80 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 2.96 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.11 Other | | 0.04469 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1433554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433554 -330.17384 -330.17384 -207.25889 64.395674 -127.18622 -558.98611 -330.17384 0 1433600 -330.17612 -330.17612 -17.639183 -44.187609 -15.337467 6.607528 -330.17612 0 1433700 -330.17623 -330.17623 -12.442532 -16.437467 -23.516344 2.6262156 -330.17623 0 1433800 -330.17624 -330.17624 -0.27533697 -0.5706136 -1.9751871 1.7197898 -330.17624 0 1433900 -330.17624 -330.17624 0.095507351 -0.20298094 -0.041168651 0.53067165 -330.17624 0 1434000 -330.17624 -330.17624 -0.021512119 -0.0063408912 -0.055083444 -0.0031120215 -330.17624 0 1434042 -330.17624 -330.17624 -0.0037959968 -0.0044603334 -0.0055921443 -0.0013355128 -330.17624 0 Loop time of 0.376248 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 = -330.173841814 -330.176237942 -330.176237942 Force two-norm initial, final = 0.741196 2.60589e-05 Force max component initial, final = 0.693 6.93186e-06 Final line search alpha, max atom move = 1 6.93186e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29017 | 0.29017 | 0.29017 | 0.0 | 77.12 Neigh | 0.042782 | 0.042782 | 0.042782 | 0.0 | 11.37 Comm | 0.012483 | 0.012483 | 0.012483 | 0.0 | 3.32 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.11 Other | | 0.03032 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1434042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434042 -330.22275 -330.22275 -231.31641 96.095814 -147.15604 -642.88899 -330.22275 0 1434100 -330.22586 -330.22586 5.9859421 7.3576212 6.0458141 4.5543912 -330.22586 0 1434200 -330.22596 -330.22596 -0.69081682 0.21682534 -2.6570928 0.36781696 -330.22596 0 1434300 -330.22596 -330.22596 0.35384208 0.75456971 -1.46488 1.7718366 -330.22596 0 1434400 -330.22596 -330.22596 -0.0049457666 -0.28797363 0.26998353 0.0031527927 -330.22596 0 1434500 -330.22596 -330.22596 0.026418419 0.031408116 0.016773906 0.031073237 -330.22596 0 1434600 -330.22596 -330.22596 0.0045575933 0.00081696689 0.0069608507 0.0058949623 -330.22596 0 1434700 -330.22596 -330.22596 2.425115e-05 4.2262065e-05 0.00013775354 -0.00010726216 -330.22596 0 1434800 -330.22596 -330.22596 -5.4489135e-06 -8.1888215e-06 -7.4303345e-06 -7.2758434e-07 -330.22596 0 1434863 -330.22596 -330.22596 -1.4555944e-08 -1.4487532e-08 -1.1026038e-08 -1.8154261e-08 -330.22596 0 Loop time of 0.608003 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.222751089 -330.225963809 -330.225963809 Force two-norm initial, final = 0.855327 3.55159e-11 Force max component initial, final = 0.79688 2.25061e-11 Final line search alpha, max atom move = 1 2.25061e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51168 | 0.51168 | 0.51168 | 0.0 | 84.16 Neigh | 0.023529 | 0.023529 | 0.023529 | 0.0 | 3.87 Comm | 0.018136 | 0.018136 | 0.018136 | 0.0 | 2.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.12 Other | | 0.05382 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1434863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434863 -330.27434 -330.27434 -245.27807 115.87432 -163.80083 -687.90771 -330.27434 0 1434900 -330.27797 -330.27797 -33.524468 -27.857071 -50.938202 -21.77813 -330.27797 0 1435000 -330.27811 -330.27811 1.8212907 0.65470572 -3.9737959 8.7829623 -330.27811 0 1435100 -330.27813 -330.27813 -0.033390352 -0.30696918 -0.063321313 0.27011943 -330.27813 0 1435200 -330.27813 -330.27813 0.027461763 0.019060271 -0.096188768 0.15951379 -330.27813 0 1435300 -330.27813 -330.27813 -7.2699155e-06 -0.0013106596 -0.00080994857 0.0020987984 -330.27813 0 1435367 -330.27813 -330.27813 0.0046671996 0.0046588364 0.0016438949 0.0076988675 -330.27813 0 Loop time of 0.360851 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.274337936 -330.278125151 -330.278125151 Force two-norm initial, final = 0.919105 1.16267e-05 Force max component initial, final = 0.852519 9.54287e-06 Final line search alpha, max atom move = 1 9.54287e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29299 | 0.29299 | 0.29299 | 0.0 | 81.19 Neigh | 0.026337 | 0.026337 | 0.026337 | 0.0 | 7.30 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 3.11 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.11 Other | | 0.02982 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1435367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435367 -330.32366 -330.32366 -242.92532 121.90251 -175.12611 -675.55234 -330.32366 0 1435400 -330.32727 -330.32727 13.215538 5.6280067 31.231098 2.7875083 -330.32727 0 1435500 -330.3275 -330.3275 2.629564 5.722487 2.5811263 -0.41492119 -330.3275 0 1435600 -330.3275 -330.3275 0.28588772 0.53378281 0.097957328 0.22592304 -330.3275 0 1435700 -330.3275 -330.3275 0.0068438401 0.0035836455 0.0090529502 0.0078949245 -330.3275 0 1435779 -330.3275 -330.3275 -0.00074434749 -0.0042486963 -0.0038008493 0.0058165031 -330.3275 0 Loop time of 0.303851 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323661822 -330.32750305 -330.32750305 Force two-norm initial, final = 0.908738 1.05641e-05 Force max component initial, final = 0.837038 7.20829e-06 Final line search alpha, max atom move = 1 7.20829e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23979 | 0.23979 | 0.23979 | 0.0 | 78.92 Neigh | 0.029325 | 0.029325 | 0.029325 | 0.0 | 9.65 Comm | 0.0098 | 0.0098 | 0.0098 | 0.0 | 3.23 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.10 Other | | 0.02456 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1435779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435779 -330.36408 -330.36408 -214.75262 118.17163 -175.95804 -586.47145 -330.36408 0 1435800 -330.36683 -330.36683 12.093284 20.264238 -45.753571 61.769184 -330.36683 0 1435900 -330.36721 -330.36721 7.6157841 4.8580114 11.718873 6.2704677 -330.36721 0 1436000 -330.36721 -330.36721 0.3853144 0.47074404 1.0238776 -0.33867844 -330.36721 0 1436100 -330.36721 -330.36721 0.29719209 0.28331388 -0.53179875 1.1400611 -330.36721 0 1436200 -330.36721 -330.36721 0.055774785 0.057322571 0.035004338 0.074997446 -330.36721 0 1436300 -330.36721 -330.36721 0.0005613912 0.0010503304 0.0020245613 -0.0013907181 -330.36721 0 1436400 -330.36721 -330.36721 0.00047253363 0.0011948848 -0.00030029288 0.00052300893 -330.36721 0 1436404 -330.36721 -330.36721 0.00014277901 4.4411523e-05 0.00011093859 0.00027298693 -330.36721 0 Loop time of 0.482139 on 1 procs for 625 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364078575 -330.367214363 -330.367214363 Force two-norm initial, final = 0.800072 4.1293e-07 Force max component initial, final = 0.726519 3.38236e-07 Final line search alpha, max atom move = 1 3.38236e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39479 | 0.39479 | 0.39479 | 0.0 | 81.88 Neigh | 0.029897 | 0.029897 | 0.029897 | 0.0 | 6.20 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 3.12 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.11 Other | | 0.04179 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1436404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436404 -330.38765 -330.38765 -147.46876 111.31585 -158.59597 -395.12617 -330.38765 0 1436500 -330.38929 -330.38929 0.91131659 2.2385572 -0.44434976 0.93974229 -330.38929 0 1436600 -330.38931 -330.38931 0.010033269 0.10168333 -0.96140989 0.88982637 -330.38931 0 1436700 -330.38931 -330.38931 -0.0032010822 -0.0082604008 -0.63037478 0.62903193 -330.38931 0 1436800 -330.38931 -330.38931 0.030181025 0.21280701 -0.17304484 0.050780897 -330.38931 0 1436900 -330.38931 -330.38931 0.003945968 0.0075987804 0.0017995085 0.0024396149 -330.38931 0 1437000 -330.38931 -330.38931 0.00028720735 -0.00011824641 0.00017337424 0.00080649422 -330.38931 0 1437100 -330.38931 -330.38931 8.9516574e-05 0.00021560019 0.00013314086 -8.0191328e-05 -330.38931 0 1437200 -330.38931 -330.38931 -1.8322966e-05 -1.6584925e-05 -1.6999905e-05 -2.1384068e-05 -330.38931 0 1437300 -330.38931 -330.38931 6.8619708e-08 7.943518e-08 8.137295e-08 4.5050994e-08 -330.38931 0 1437349 -330.38931 -330.38931 -9.9584515e-09 -1.3456361e-08 -1.1533479e-08 -4.8855145e-09 -330.38931 0 Loop time of 0.768663 on 1 procs for 945 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 = -330.38765257 -330.389310661 -330.389310661 Force two-norm initial, final = 0.564311 2.28413e-11 Force max component initial, final = 0.489393 1.66598e-11 Final line search alpha, max atom move = 1 1.66598e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64847 | 0.64847 | 0.64847 | 0.0 | 84.36 Neigh | 0.021822 | 0.021822 | 0.021822 | 0.0 | 2.84 Comm | 0.023192 | 0.023192 | 0.023192 | 0.0 | 3.02 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.12 Other | | 0.07412 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1437349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437349 -330.38702 -330.38702 -16.702193 119.99971 -114.89583 -55.21046 -330.38702 0 1437400 -330.38725 -330.38725 2.3319637 6.9344164 2.0427252 -1.9812504 -330.38725 0 1437500 -330.38726 -330.38726 -0.25641213 1.375195 -7.0678716 4.9234402 -330.38726 0 1437600 -330.38727 -330.38727 0.30203181 1.7032087 1.4966765 -2.2937898 -330.38727 0 1437700 -330.38727 -330.38727 0.24191385 0.30894416 0.2112418 0.20555559 -330.38727 0 1437789 -330.38727 -330.38727 -0.043556814 -0.047071371 -0.041346191 -0.042252881 -330.38727 0 Loop time of 0.638462 on 1 procs for 440 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 = -330.387019429 -330.387268051 -330.387268051 Force two-norm initial, final = 0.223054 0.000105095 Force max component initial, final = 0.148609 5.8282e-05 Final line search alpha, max atom move = 1 5.8282e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50935 | 0.50935 | 0.50935 | 0.0 | 79.78 Neigh | 0.030632 | 0.030632 | 0.030632 | 0.0 | 4.80 Comm | 0.038502 | 0.038502 | 0.038502 | 0.0 | 6.03 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.07 Other | | 0.05947 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1437789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437789 -330.35659 -330.35659 219.23611 185.27741 -52.192159 524.62308 -330.35659 0 1437800 -330.35858 -330.35858 -145.08587 -158.68973 -183.71684 -92.851018 -330.35858 0 1437900 -330.35891 -330.35891 6.8130397 10.665235 4.8063337 4.9675506 -330.35891 0 1438000 -330.35892 -330.35892 8.2548751 6.509398 12.166672 6.0885551 -330.35892 0 1438100 -330.35892 -330.35892 0.018832758 0.2064664 0.1480029 -0.29797102 -330.35892 0 1438200 -330.35892 -330.35892 0.0015937526 0.001459716 0.0020250408 0.0012965009 -330.35892 0 1438268 -330.35892 -330.35892 -2.3292666e-06 -1.3012741e-05 -1.8105335e-05 2.4130276e-05 -330.35892 0 Loop time of 0.88578 on 1 procs for 479 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 = -330.356586545 -330.358922777 -330.358922777 Force two-norm initial, final = 0.718027 1.29503e-07 Force max component initial, final = 0.649687 4.23659e-08 Final line search alpha, max atom move = 1 4.23659e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75265 | 0.75265 | 0.75265 | 0.0 | 84.97 Neigh | 0.033007 | 0.033007 | 0.033007 | 0.0 | 3.73 Comm | 0.014073 | 0.014073 | 0.014073 | 0.0 | 1.59 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.06 Other | | 0.08538 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 1438268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438268 -330.30018 -330.30018 376.23473 184.23319 -3.2091432 947.68015 -330.30018 0 1438300 -330.30637 -330.30637 14.964871 -19.148275 39.477486 24.565402 -330.30637 0 1438400 -330.30664 -330.30664 2.2294336 1.7191981 1.6167382 3.3523645 -330.30664 0 1438500 -330.30664 -330.30664 -0.7939684 -1.1094714 -0.71605569 -0.55637814 -330.30664 0 1438600 -330.30664 -330.30664 -0.58706249 -0.43885289 -0.61942713 -0.70290746 -330.30664 0 1438700 -330.30664 -330.30664 0.19805175 0.28616673 0.084119589 0.22386892 -330.30664 0 1438800 -330.30664 -330.30664 -0.00017308168 0.00012776587 -0.00048265742 -0.00016435348 -330.30664 0 1438900 -330.30664 -330.30664 -2.1965566e-07 7.5436974e-06 -8.7165327e-06 5.1386838e-07 -330.30664 0 1439000 -330.30664 -330.30664 -5.2439051e-07 5.7928756e-07 -2.1201651e-06 -3.2294033e-08 -330.30664 0 1439088 -330.30664 -330.30664 1.3640815e-08 -4.5973014e-09 2.584239e-08 1.9677357e-08 -330.30664 0 Loop time of 1.39 on 1 procs for 820 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 = -330.30018073 -330.306644909 -330.306644909 Force two-norm initial, final = 1.24179 4.25355e-11 Force max component initial, final = 1.1738 3.20201e-11 Final line search alpha, max atom move = 1 3.20201e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 82.62 Neigh | 0.073644 | 0.073644 | 0.073644 | 0.0 | 5.30 Comm | 0.069318 | 0.069318 | 0.069318 | 0.0 | 4.99 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.07 Other | | 0.09761 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1439088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439088 -330.22807 -330.22807 433.66439 120.42059 27.45852 1153.114 -330.22807 0 1439100 -330.23606 -330.23606 -18.456858 -16.464329 -42.081478 3.1752328 -330.23606 0 1439200 -330.23712 -330.23712 0.0017087686 2.8525595 -2.0553015 -0.79213164 -330.23712 0 1439300 -330.23713 -330.23713 0.25687032 0.26607161 0.24643699 0.25810238 -330.23713 0 1439400 -330.23713 -330.23713 0.040015289 -0.077334416 0.14222465 0.055155635 -330.23713 0 1439500 -330.23713 -330.23713 -0.00023118398 -7.6294985e-05 -0.00019724563 -0.00042001133 -330.23713 0 1439600 -330.23713 -330.23713 -3.8849121e-07 -3.9721061e-07 1.022023e-06 -1.790286e-06 -330.23713 0 1439689 -330.23713 -330.23713 1.6175106e-07 8.4657859e-07 1.9091383e-06 -2.2704637e-06 -330.23713 0 Loop time of 1.1445 on 1 procs for 601 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 = -330.228074328 -330.237129714 -330.237129714 Force two-norm initial, final = 1.49312 3.872e-09 Force max component initial, final = 1.42863 2.81232e-09 Final line search alpha, max atom move = 1 2.81232e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93392 | 0.93392 | 0.93392 | 0.0 | 81.60 Neigh | 0.062488 | 0.062488 | 0.062488 | 0.0 | 5.46 Comm | 0.032866 | 0.032866 | 0.032866 | 0.0 | 2.87 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1144 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1439689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439689 -330.14783 -330.14783 441.18797 45.179326 42.309541 1236.075 -330.14783 0 1439700 -330.15671 -330.15671 -99.564443 -98.546102 -91.044022 -109.1032 -330.15671 0 1439800 -330.1578 -330.1578 0.5717453 -13.464992 -14.899994 30.080223 -330.1578 0 1439900 -330.15786 -330.15786 -2.2377158 -2.2049153 -6.3685956 1.8603636 -330.15786 0 1440000 -330.15786 -330.15786 -1.0550486 -0.25295647 -1.1245804 -1.7876091 -330.15786 0 1440100 -330.15786 -330.15786 0.050537001 -0.0045947697 0.075567961 0.080637812 -330.15786 0 1440200 -330.15786 -330.15786 -8.2009731e-05 0.0023812381 -0.0012843267 -0.0013429406 -330.15786 0 1440205 -330.15786 -330.15786 0.00054318533 0.00058625264 0.00087775696 0.0001655464 -330.15786 0 Loop time of 0.610831 on 1 procs for 516 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 = -330.147829621 -330.157859121 -330.157859121 Force two-norm initial, final = 1.59359 2.76536e-06 Force max component initial, final = 1.53188 1.08815e-06 Final line search alpha, max atom move = 1 1.08815e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40605 | 0.40605 | 0.40605 | 0.0 | 66.48 Neigh | 0.13683 | 0.13683 | 0.13683 | 0.0 | 22.40 Comm | 0.031388 | 0.031388 | 0.031388 | 0.0 | 5.14 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.03601 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1440205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440205 -330.06553 -330.06553 426.61064 -13.035038 48.770616 1244.0963 -330.06553 0 1440300 -330.07529 -330.07529 2.7023844 25.701719 -12.178786 -5.4157804 -330.07529 0 1440400 -330.07537 -330.07537 -3.5309116 -5.2434582 -3.3886867 -1.9605901 -330.07537 0 1440500 -330.07537 -330.07537 -0.46845753 0.36081635 -0.97681524 -0.78937371 -330.07537 0 1440600 -330.07537 -330.07537 0.056265079 0.062313248 0.052406864 0.054075126 -330.07537 0 1440700 -330.07537 -330.07537 0.0031741151 0.0077517339 0.0023293827 -0.00055877138 -330.07537 0 1440800 -330.07537 -330.07537 -0.00046408833 -0.00046857193 -0.00044683865 -0.0004768544 -330.07537 0 1440900 -330.07537 -330.07537 6.9520621e-06 1.5655325e-06 -1.3832673e-06 2.0673921e-05 -330.07537 0 1440967 -330.07537 -330.07537 1.2820922e-08 3.7049686e-07 -1.6226851e-07 -1.6976558e-07 -330.07537 0 Loop time of 0.858031 on 1 procs for 762 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.065532221 -330.075371506 -330.075371506 Force two-norm initial, final = 1.60231 6.11874e-10 Force max component initial, final = 1.54231 4.59568e-10 Final line search alpha, max atom move = 1 4.59568e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74946 | 0.74946 | 0.74946 | 0.0 | 87.35 Neigh | 0.035764 | 0.035764 | 0.035764 | 0.0 | 4.17 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 2.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.08 Other | | 0.05336 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440967 -329.98619 -329.98619 404.17169 -41.587575 52.590866 1201.5118 -329.98619 0 1441000 -329.99478 -329.99478 -4.4125963 -17.792632 35.308355 -30.753511 -329.99478 0 1441100 -329.99509 -329.99509 -14.982211 -0.28377306 7.1304631 -51.793322 -329.99509 0 1441200 -329.9951 -329.9951 -0.53967171 -0.39332546 -0.78793242 -0.43775725 -329.9951 0 1441300 -329.9951 -329.9951 -0.570912 -0.14751859 -0.60310504 -0.96211237 -329.9951 0 1441400 -329.9951 -329.9951 0.21972503 0.018091259 0.66019546 -0.019111616 -329.9951 0 1441500 -329.9951 -329.9951 0.064280437 0.082020607 0.081294273 0.02952643 -329.9951 0 1441585 -329.9951 -329.9951 -0.00045670708 -0.01026914 0.0078057348 0.0010932844 -329.9951 0 Loop time of 0.801935 on 1 procs for 618 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986193673 -329.995100188 -329.995100188 Force two-norm initial, final = 1.54718 1.9542e-05 Force max component initial, final = 1.48998 1.27416e-05 Final line search alpha, max atom move = 1 1.27416e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66983 | 0.66983 | 0.66983 | 0.0 | 83.53 Neigh | 0.042579 | 0.042579 | 0.042579 | 0.0 | 5.31 Comm | 0.03703 | 0.03703 | 0.03703 | 0.0 | 4.62 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.08 Other | | 0.05171 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1441585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441585 -329.91377 -329.91377 375.04552 -46.608665 54.117172 1117.628 -329.91377 0 1441600 -329.92064 -329.92064 260.13659 467.26576 177.93372 135.2103 -329.92064 0 1441700 -329.92127 -329.92127 -3.3766499 -2.4280114 -6.5427272 -1.1592111 -329.92127 0 1441800 -329.92127 -329.92127 -0.4570081 -0.27899767 -0.29657998 -0.79544666 -329.92127 0 1441900 -329.92127 -329.92127 -0.58867073 -1.1450351 -0.50215514 -0.11882193 -329.92127 0 1442000 -329.92127 -329.92127 -0.12564375 -0.16780961 -0.08377717 -0.12534445 -329.92127 0 1442100 -329.92127 -329.92127 -0.0016241705 -0.0043433918 0.0042577195 -0.0047868391 -329.92127 0 1442200 -329.92127 -329.92127 0.00012560293 -0.0018652747 -0.0028230006 0.0050650841 -329.92127 0 1442300 -329.92127 -329.92127 0.00030847949 0.00075329672 -0.00034918096 0.00052132271 -329.92127 0 1442400 -329.92127 -329.92127 -1.6740124e-07 4.7312425e-07 -3.2346564e-08 -9.4298141e-07 -329.92127 0 1442500 -329.92127 -329.92127 -8.2861321e-09 -3.6012665e-10 -1.7091292e-08 -7.4069775e-09 -329.92127 0 1442522 -329.92127 -329.92127 4.9588247e-11 2.0829748e-10 -2.8633256e-09 2.8037929e-09 -329.92127 0 Loop time of 1.01098 on 1 procs for 937 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 = -329.913765176 -329.921271641 -329.921271641 Force two-norm initial, final = 1.43856 6.75496e-12 Force max component initial, final = 1.38639 3.55286e-12 Final line search alpha, max atom move = 1 3.55286e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85212 | 0.85212 | 0.85212 | 0.0 | 84.29 Neigh | 0.030094 | 0.030094 | 0.030094 | 0.0 | 2.98 Comm | 0.024999 | 0.024999 | 0.024999 | 0.0 | 2.47 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.10 Other | | 0.1026 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 75 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 : 1442522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442522 -329.85068 -329.85068 332.39731 -48.800569 49.612462 996.38004 -329.85068 0 1442600 -329.85645 -329.85645 7.0246444 23.574401 -0.63318268 -1.8672855 -329.85645 0 1442700 -329.85652 -329.85652 -2.7389055 -3.9342664 -2.776975 -1.505475 -329.85652 0 1442800 -329.85652 -329.85652 -0.75649412 -0.51887706 -0.64538113 -1.1052241 -329.85652 0 1442900 -329.85652 -329.85652 0.66802415 0.70913044 -0.0035420173 1.298484 -329.85652 0 1443000 -329.85652 -329.85652 0.12821989 -0.8314892 0.48524163 0.73090723 -329.85652 0 1443100 -329.85652 -329.85652 0.05684612 0.20738508 -0.021216893 -0.015629824 -329.85652 0 1443200 -329.85652 -329.85652 0.11913811 -0.030815279 0.10886769 0.27936193 -329.85652 0 1443300 -329.85652 -329.85652 5.6982779e-05 4.1844318e-05 7.5669999e-05 5.3434019e-05 -329.85652 0 1443400 -329.85652 -329.85652 1.2734283e-07 1.8421256e-08 1.8364551e-07 1.7996173e-07 -329.85652 0 1443500 -329.85652 -329.85652 -1.048539e-07 -1.1117923e-07 -9.9099713e-08 -1.0428277e-07 -329.85652 0 1443508 -329.85652 -329.85652 3.9532392e-09 1.7076689e-10 3.458379e-09 8.2305718e-09 -329.85652 0 Loop time of 1.57874 on 1 procs for 986 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.850681967 -329.856523894 -329.856523894 Force two-norm initial, final = 1.28205 1.68211e-11 Force max component initial, final = 1.23636 1.02116e-11 Final line search alpha, max atom move = 1 1.02116e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 78.75 Neigh | 0.079541 | 0.079541 | 0.079541 | 0.0 | 5.04 Comm | 0.058705 | 0.058705 | 0.058705 | 0.0 | 3.72 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.07 Other | | 0.196 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443508 -329.79766 -329.79766 276.37495 -57.300099 39.393836 847.0311 -329.79766 0 1443600 -329.8018 -329.8018 3.9210569 -1.0480736 17.567341 -4.7560969 -329.8018 0 1443700 -329.80182 -329.80182 0.30166309 1.9879959 -0.022650281 -1.0603564 -329.80182 0 1443800 -329.80182 -329.80182 1.7180895 3.6174736 2.6956891 -1.1588942 -329.80182 0 1443900 -329.80182 -329.80182 -0.011386218 0.0055988275 0.004773369 -0.044530851 -329.80182 0 1444000 -329.80182 -329.80182 0.00099043476 0.0011622314 0.0067651542 -0.0049560813 -329.80182 0 1444100 -329.80182 -329.80182 0.00020137678 0.00010878286 0.00033830231 0.00015704517 -329.80182 0 1444200 -329.80182 -329.80182 1.3832968e-05 7.1933638e-06 -6.4844442e-06 4.0789984e-05 -329.80182 0 1444300 -329.80182 -329.80182 3.7310744e-08 7.0582025e-08 2.3417481e-08 1.7932727e-08 -329.80182 0 1444400 -329.80182 -329.80182 1.3233238e-09 -2.6289766e-09 8.326949e-09 -1.7280009e-09 -329.80182 0 1444412 -329.80182 -329.80182 -5.3814749e-09 -5.2249322e-09 -7.3627541e-09 -3.5567384e-09 -329.80182 0 Loop time of 0.974347 on 1 procs for 904 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 = -329.797662734 -329.801821783 -329.801821783 Force two-norm initial, final = 1.09024 1.34549e-11 Force max component initial, final = 1.05133 9.14061e-12 Final line search alpha, max atom move = 1 9.14061e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79331 | 0.79331 | 0.79331 | 0.0 | 81.42 Neigh | 0.041153 | 0.041153 | 0.041153 | 0.0 | 4.22 Comm | 0.024414 | 0.024414 | 0.024414 | 0.0 | 2.51 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.10 Other | | 0.1144 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1444412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444412 -329.75449 -329.75449 217.82277 -59.351874 28.505766 684.31441 -329.75449 0 1444500 -329.75715 -329.75715 3.0836157 5.777801 8.3509459 -4.8778997 -329.75715 0 1444600 -329.75718 -329.75718 -3.2716881 2.2050777 -7.6357033 -4.3844386 -329.75718 0 1444700 -329.75718 -329.75718 0.018260815 -0.11465195 0.2268397 -0.057405306 -329.75718 0 1444800 -329.75718 -329.75718 -0.016721815 -0.020139011 -0.019286942 -0.010739491 -329.75718 0 1444900 -329.75718 -329.75718 -1.3002296e-05 0.00027605264 0.00038585434 -0.00070091387 -329.75718 0 1444961 -329.75718 -329.75718 -7.4587374e-06 -1.667231e-05 -3.9759965e-06 -1.7279058e-06 -329.75718 0 Loop time of 0.805464 on 1 procs for 549 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 = -329.754488193 -329.757182453 -329.757182453 Force two-norm initial, final = 0.881564 2.14477e-08 Force max component initial, final = 0.849568 2.07044e-08 Final line search alpha, max atom move = 1 2.07044e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68251 | 0.68251 | 0.68251 | 0.0 | 84.73 Neigh | 0.033619 | 0.033619 | 0.033619 | 0.0 | 4.17 Comm | 0.023604 | 0.023604 | 0.023604 | 0.0 | 2.93 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.07 Other | | 0.06504 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1444961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444961 -329.72104 -329.72104 166.05138 -41.451534 19.896566 519.70912 -329.72104 0 1445000 -329.72254 -329.72254 8.5823822 8.6411098 7.2411997 9.864837 -329.72254 0 1445100 -329.72259 -329.72259 -0.78353498 0.81049956 -3.2773178 0.11621329 -329.72259 0 1445200 -329.72259 -329.72259 0.47735828 -0.47063056 0.43470441 1.468001 -329.72259 0 1445300 -329.72259 -329.72259 0.40529222 1.2081265 0.2003774 -0.19262727 -329.72259 0 1445400 -329.72259 -329.72259 -0.11650668 -0.026484448 -0.12877138 -0.19426421 -329.72259 0 1445500 -329.72259 -329.72259 -5.4468083e-05 -0.0013066652 0.0007348167 0.00040844426 -329.72259 0 1445600 -329.72259 -329.72259 -5.7459376e-06 2.6610224e-06 -1.8107502e-05 -1.7913334e-06 -329.72259 0 1445700 -329.72259 -329.72259 -9.9676128e-08 -7.7102924e-08 -5.6769164e-08 -1.651563e-07 -329.72259 0 1445780 -329.72259 -329.72259 -4.1148754e-09 -4.5114471e-09 -4.3717804e-09 -3.4613988e-09 -329.72259 0 Loop time of 1.38191 on 1 procs for 819 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 = -329.721036576 -329.722593051 -329.722593051 Force two-norm initial, final = 0.669034 1.04682e-11 Force max component initial, final = 0.645332 5.60312e-12 Final line search alpha, max atom move = 1 5.60312e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 81.26 Neigh | 0.054707 | 0.054707 | 0.054707 | 0.0 | 3.96 Comm | 0.059136 | 0.059136 | 0.059136 | 0.0 | 4.28 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.009253 | 0.009253 | 0.009253 | 0.0 | 0.67 Other | | 0.1357 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1445780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445780 -329.69773 -329.69773 120.29272 -8.5524041 13.172881 356.2577 -329.69773 0 1445800 -329.69841 -329.69841 4.1953534 -11.01178 11.178243 12.419597 -329.69841 0 1445900 -329.69847 -329.69847 2.28905 3.4707173 3.3811549 0.01527789 -329.69847 0 1446000 -329.69847 -329.69847 0.46694572 0.39970535 1.4033637 -0.4022319 -329.69847 0 1446100 -329.69847 -329.69847 0.50084239 -0.21017824 1.0016824 0.71102303 -329.69847 0 1446200 -329.69847 -329.69847 -0.19141386 -0.24685906 -0.30482622 -0.022556297 -329.69847 0 1446300 -329.69847 -329.69847 -0.045258158 -0.03324426 -0.20025392 0.09772371 -329.69847 0 1446400 -329.69847 -329.69847 -0.024360998 -0.029029513 -0.058828306 0.014774825 -329.69847 0 1446500 -329.69847 -329.69847 0.00040585807 0.00057535853 0.0002231501 0.00041906559 -329.69847 0 1446600 -329.69847 -329.69847 -1.0655843e-08 -4.6470213e-08 1.4790964e-08 -2.8827886e-10 -329.69847 0 1446700 -329.69847 -329.69847 3.3413884e-08 6.7908444e-08 -3.760606e-10 3.2709269e-08 -329.69847 0 1446746 -329.69847 -329.69847 1.3586071e-09 1.3786691e-09 9.4896458e-11 2.6022557e-09 -329.69847 0 Loop time of 1.60979 on 1 procs for 966 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 = -329.697727965 -329.698470405 -329.698470405 Force two-norm initial, final = 0.457504 7.52131e-12 Force max component initial, final = 0.442435 3.23163e-12 Final line search alpha, max atom move = 1 3.23163e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4023 | 1.4023 | 1.4023 | 0.0 | 87.11 Neigh | 0.017825 | 0.017825 | 0.017825 | 0.0 | 1.11 Comm | 0.053789 | 0.053789 | 0.053789 | 0.0 | 3.34 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.003978 | 0.003978 | 0.003978 | 0.0 | 0.25 Other | | 0.1317 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1446746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446746 -329.6853 -329.6853 69.473805 12.34096 6.8978889 189.18257 -329.6853 0 1446800 -329.68552 -329.68552 0.96736412 0.4095017 2.0773388 0.41525186 -329.68552 0 1446900 -329.68552 -329.68552 -0.21767701 -0.39518187 0.28939072 -0.54723987 -329.68552 0 1447000 -329.68552 -329.68552 -0.081499639 -0.062726214 -0.073375988 -0.10839672 -329.68552 0 1447100 -329.68552 -329.68552 -6.981765e-06 -2.1089108e-05 1.0886502e-05 -1.074269e-05 -329.68552 0 1447200 -329.68552 -329.68552 -1.4474466e-08 -2.1724115e-08 -1.7952684e-08 -3.7465994e-09 -329.68552 0 1447224 -329.68552 -329.68552 -1.501254e-07 -8.1907433e-07 1.5098657e-07 2.1771158e-07 -329.68552 0 Loop time of 0.831106 on 1 procs for 478 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 = -329.685299618 -329.685521649 -329.685521649 Force two-norm initial, final = 0.243754 1.08304e-09 Force max component initial, final = 0.23497 1.01737e-09 Final line search alpha, max atom move = 1 1.01737e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67181 | 0.67181 | 0.67181 | 0.0 | 80.83 Neigh | 0.020273 | 0.020273 | 0.020273 | 0.0 | 2.44 Comm | 0.073295 | 0.073295 | 0.073295 | 0.0 | 8.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.07 Other | | 0.06501 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447224 -329.68421 -329.68421 6.5264449 2.8944743 0.37774005 16.30712 -329.68421 0 1447300 -329.68423 -329.68423 -0.49659429 -0.53661781 -0.46910991 -0.48405515 -329.68423 0 1447400 -329.68423 -329.68423 0.084290242 0.098804156 0.29369274 -0.13962617 -329.68423 0 1447500 -329.68423 -329.68423 0.018954517 0.27351228 0.045695215 -0.26234395 -329.68423 0 1447600 -329.68423 -329.68423 -0.6344102 -0.93879501 -0.62645443 -0.33798115 -329.68423 0 1447700 -329.68423 -329.68423 -0.080851506 -0.086694426 0.084825318 -0.24068541 -329.68423 0 1447800 -329.68423 -329.68423 -0.13335605 -0.067116024 -0.080887036 -0.2520651 -329.68423 0 1447900 -329.68423 -329.68423 -0.002711631 -0.0025659259 0.0052945812 -0.010863548 -329.68423 0 1448000 -329.68423 -329.68423 6.8776006e-05 -0.00063768884 0.00087808861 -3.4071754e-05 -329.68423 0 1448100 -329.68423 -329.68423 2.2075387e-08 -3.3849873e-07 1.4552171e-06 -1.0504922e-06 -329.68423 0 1448186 -329.68423 -329.68423 2.5668417e-07 2.9656335e-07 1.6400691e-07 3.0948226e-07 -329.68423 0 Loop time of 1.54321 on 1 procs for 962 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 = -329.684213806 -329.684229354 -329.684229354 Force two-norm initial, final = 0.0263456 5.71153e-10 Force max component initial, final = 0.0202552 3.8441e-10 Final line search alpha, max atom move = 1 3.8441e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 90.43 Neigh | 0.0085168 | 0.0085168 | 0.0085168 | 0.0 | 0.55 Comm | 0.034461 | 0.034461 | 0.034461 | 0.0 | 2.23 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.07 Other | | 0.1035 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1448186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448186 -329.69446 -329.69446 -56.407311 -11.335542 -5.7863098 -152.10008 -329.69446 0 1448200 -329.6946 -329.6946 1.9287993 2.4308391 3.0661524 0.28940648 -329.6946 0 1448300 -329.69461 -329.69461 -0.56640639 -1.1777413 -0.23825016 -0.28322767 -329.69461 0 1448400 -329.69461 -329.69461 -0.15622138 -1.1953914 0.57647847 0.15024883 -329.69461 0 1448500 -329.69461 -329.69461 0.12819451 0.040746998 0.20034435 0.14349217 -329.69461 0 1448600 -329.69461 -329.69461 0.01090543 -0.038774319 -0.015406961 0.086897569 -329.69461 0 1448700 -329.69461 -329.69461 0.0011434611 0.0015453374 0.0010715611 0.0008134849 -329.69461 0 1448800 -329.69461 -329.69461 2.8403858e-06 2.2070776e-05 4.1004402e-05 -5.4554021e-05 -329.69461 0 1448895 -329.69461 -329.69461 -4.1912323e-06 -3.7163785e-06 -4.0624751e-06 -4.7948433e-06 -329.69461 0 Loop time of 1.15388 on 1 procs for 709 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 = -329.694459735 -329.694613003 -329.694613003 Force two-norm initial, final = 0.196364 9.07931e-09 Force max component initial, final = 0.188926 5.95576e-09 Final line search alpha, max atom move = 1 5.95576e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99613 | 0.99613 | 0.99613 | 0.0 | 86.33 Neigh | 0.029071 | 0.029071 | 0.029071 | 0.0 | 2.52 Comm | 0.017288 | 0.017288 | 0.017288 | 0.0 | 1.50 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.1105 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1448895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448895 -329.71563 -329.71563 -104.90322 1.8053716 -10.900094 -305.61495 -329.71563 0 1448900 -329.71609 -329.71609 -60.60188 -163.50406 -80.668094 62.366514 -329.71609 0 1449000 -329.71622 -329.71622 -0.45252436 -0.32220501 -0.92643699 -0.10893108 -329.71622 0 1449100 -329.71622 -329.71622 -0.83365049 -1.5654286 -0.021064553 -0.9144583 -329.71622 0 1449200 -329.71622 -329.71622 0.0011972199 0.025342521 0.051196575 -0.072947436 -329.71622 0 1449300 -329.71622 -329.71622 0.0094969157 0.05217618 -0.099791897 0.076106464 -329.71622 0 1449400 -329.71622 -329.71622 -0.01375008 0.0035455344 -0.041608907 -0.0031868682 -329.71622 0 1449500 -329.71622 -329.71622 -0.00048923419 0.0021881981 -0.0010786538 -0.0025772468 -329.71622 0 1449600 -329.71622 -329.71622 -5.2646581e-07 -7.9636213e-06 3.7069667e-06 2.6772572e-06 -329.71622 0 1449700 -329.71622 -329.71622 3.578945e-10 7.5710306e-09 -2.0620842e-09 -4.4352629e-09 -329.71622 0 1449750 -329.71622 -329.71622 -8.0618498e-10 -1.7588007e-09 2.2380023e-09 -2.8977565e-09 -329.71622 0 Loop time of 1.42589 on 1 procs for 855 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 = -329.715633685 -329.716223414 -329.716223414 Force two-norm initial, final = 0.392677 1.61459e-11 Force max component initial, final = 0.379589 3.59924e-12 Final line search alpha, max atom move = 1 3.59924e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1793 | 1.1793 | 1.1793 | 0.0 | 82.70 Neigh | 0.041306 | 0.041306 | 0.041306 | 0.0 | 2.90 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 1.52 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.07 Other | | 0.1825 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 55 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 : 1449750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449750 -329.74706 -329.74706 -143.68418 32.163435 -15.526352 -447.68963 -329.74706 0 1449800 -329.74831 -329.74831 10.848174 7.2691815 16.291156 8.9841863 -329.74831 0 1449900 -329.74834 -329.74834 1.5636607 2.0378653 2.0772144 0.57590243 -329.74834 0 1450000 -329.74834 -329.74834 -1.3206283 -1.6943328 -1.295209 -0.97234299 -329.74834 0 1450100 -329.74834 -329.74834 0.26555185 0.20829621 -0.49960261 1.0879619 -329.74834 0 1450200 -329.74834 -329.74834 0.037769927 0.077869488 -0.097404374 0.13284467 -329.74834 0 1450300 -329.74834 -329.74834 0.00098276419 0.00082835873 0.001989879 0.00013005485 -329.74834 0 1450327 -329.74834 -329.74834 0.00064486507 0.00065324811 0.00065026199 0.00063108512 -329.74834 0 Loop time of 0.959855 on 1 procs for 577 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 = -329.747057233 -329.748337706 -329.748337706 Force two-norm initial, final = 0.576354 1.58808e-06 Force max component initial, final = 0.555999 8.11137e-07 Final line search alpha, max atom move = 1 8.11137e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78219 | 0.78219 | 0.78219 | 0.0 | 81.49 Neigh | 0.061998 | 0.061998 | 0.061998 | 0.0 | 6.46 Comm | 0.024347 | 0.024347 | 0.024347 | 0.0 | 2.54 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.06 Other | | 0.09058 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1450327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450327 -329.78827 -329.78827 -186.21942 50.579884 -21.383241 -587.8549 -329.78827 0 1450400 -329.79049 -329.79049 27.944864 9.3011016 68.75687 5.7766191 -329.79049 0 1450500 -329.79053 -329.79053 -3.6904905 -1.4691071 -5.8409241 -3.7614403 -329.79053 0 1450600 -329.79053 -329.79053 0.086452498 0.10545921 0.096969525 0.056928758 -329.79053 0 1450700 -329.79053 -329.79053 -0.18402095 -0.15787881 -0.214142 -0.18004204 -329.79053 0 1450800 -329.79053 -329.79053 0.0024744127 -0.0090691727 0.0039070373 0.012585373 -329.79053 0 1450840 -329.79053 -329.79053 0.00063489372 0.00074187384 0.0012348986 -7.2091321e-05 -329.79053 0 Loop time of 0.715156 on 1 procs for 513 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788273397 -329.790526066 -329.790526066 Force two-norm initial, final = 0.75737 1.80499e-06 Force max component initial, final = 0.729979 1.5332e-06 Final line search alpha, max atom move = 1 1.5332e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61716 | 0.61716 | 0.61716 | 0.0 | 86.30 Neigh | 0.025235 | 0.025235 | 0.025235 | 0.0 | 3.53 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 1.93 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.07 Other | | 0.05834 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1450840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450840 -329.83943 -329.83943 -237.29873 46.870386 -29.859251 -728.90731 -329.83943 0 1450900 -329.84293 -329.84293 25.071778 36.726554 3.2146402 35.274139 -329.84293 0 1451000 -329.84297 -329.84297 1.9340082 3.0348199 1.9685669 0.79863792 -329.84297 0 1451100 -329.84297 -329.84297 0.087257068 -0.091390562 -0.18577225 0.53893402 -329.84297 0 1451200 -329.84297 -329.84297 -0.04234073 -0.042023588 -0.022916985 -0.062081617 -329.84297 0 1451300 -329.84297 -329.84297 0.13393854 0.11254141 0.18063247 0.10864175 -329.84297 0 1451400 -329.84297 -329.84297 0.012420604 -0.013075629 0.0018492565 0.048488185 -329.84297 0 1451500 -329.84297 -329.84297 0.010204406 0.0071158887 0.011167672 0.012329657 -329.84297 0 1451600 -329.84297 -329.84297 0.00020498435 -0.00028810029 -0.00024009609 0.0011431494 -329.84297 0 1451700 -329.84297 -329.84297 1.9953993e-07 3.4229093e-07 -8.7662551e-08 3.439914e-07 -329.84297 0 1451760 -329.84297 -329.84297 -3.6375894e-09 6.846254e-09 -7.5949669e-08 5.8190646e-08 -329.84297 0 Loop time of 1.55696 on 1 procs for 920 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 = -329.839432098 -329.842974877 -329.842974877 Force two-norm initial, final = 0.937467 1.21455e-10 Force max component initial, final = 0.904978 9.42751e-11 Final line search alpha, max atom move = 1 9.42751e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3113 | 1.3113 | 1.3113 | 0.0 | 84.22 Neigh | 0.06622 | 0.06622 | 0.06622 | 0.0 | 4.25 Comm | 0.024167 | 0.024167 | 0.024167 | 0.0 | 1.55 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.06 Other | | 0.1541 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451760 -329.90107 -329.90107 -289.82896 32.695423 -39.699571 -862.48274 -329.90107 0 1451800 -329.90599 -329.90599 -23.620877 -14.608226 0.9640792 -57.218483 -329.90599 0 1451900 -329.90615 -329.90615 1.1200504 1.9073744 -1.7569609 3.2097375 -329.90615 0 1452000 -329.90616 -329.90616 0.97667473 2.0248377 -0.25172313 1.1569096 -329.90616 0 1452100 -329.90616 -329.90616 0.38644415 0.33393447 0.73109999 0.094298 -329.90616 0 1452200 -329.90616 -329.90616 -0.11945888 -0.15679366 -0.090502032 -0.11108095 -329.90616 0 1452277 -329.90616 -329.90616 -0.0094520165 0.026131126 -0.0033767015 -0.051110474 -329.90616 0 Loop time of 0.973837 on 1 procs for 517 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 = -329.901067153 -329.906155852 -329.906155852 Force two-norm initial, final = 1.10785 9.25991e-05 Force max component initial, final = 1.07058 6.34503e-05 Final line search alpha, max atom move = 1 6.34503e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7458 | 0.7458 | 0.7458 | 0.0 | 76.58 Neigh | 0.065671 | 0.065671 | 0.065671 | 0.0 | 6.74 Comm | 0.032013 | 0.032013 | 0.032013 | 0.0 | 3.29 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.06 Other | | 0.1297 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1452277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452277 -329.97316 -329.97316 -329.68727 26.496304 -46.192785 -969.36532 -329.97316 0 1452300 -329.9793 -329.9793 39.418313 66.189274 58.161297 -6.0956323 -329.9793 0 1452400 -329.97975 -329.97975 -3.6453134 -1.4264785 -12.0239 2.5144387 -329.97975 0 1452500 -329.9798 -329.9798 2.7918731 3.6844294 4.7570566 -0.065866759 -329.9798 0 1452600 -329.9798 -329.9798 0.80385298 1.6641023 1.1075228 -0.36006624 -329.9798 0 1452700 -329.9798 -329.9798 0.016832147 0.022640114 0.01063882 0.017217508 -329.9798 0 1452800 -329.9798 -329.9798 4.1151224e-05 3.8618209e-05 4.2203917e-05 4.2631547e-05 -329.9798 0 1452900 -329.9798 -329.9798 -2.5516642e-08 -1.090792e-07 2.5727513e-08 6.8017628e-09 -329.9798 0 1452998 -329.9798 -329.9798 -3.3372834e-08 -6.2001095e-08 1.3963281e-08 -5.2080688e-08 -329.9798 0 Loop time of 0.922711 on 1 procs for 721 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 = -329.973156922 -329.979797859 -329.979797859 Force two-norm initial, final = 1.24518 1.02249e-10 Force max component initial, final = 1.20292 7.69029e-11 Final line search alpha, max atom move = 1 7.69029e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73096 | 0.73096 | 0.73096 | 0.0 | 79.22 Neigh | 0.10787 | 0.10787 | 0.10787 | 0.0 | 11.69 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 2.37 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.08 Other | | 0.06118 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 124 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 : 1452998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452998 -330.05386 -330.05386 -349.22098 29.721633 -46.677878 -1030.7067 -330.05386 0 1453000 -330.05453 -330.05453 -82.081183 -128.22639 -137.4672 19.450041 -330.05453 0 1453100 -330.06168 -330.06168 0.089881658 -0.16161872 -8.8237148 9.2549785 -330.06168 0 1453200 -330.06172 -330.06172 3.9498646 7.2713148 5.8349129 -1.2566339 -330.06172 0 1453300 -330.06173 -330.06173 0.012686831 0.050253062 0.092086131 -0.1042787 -330.06173 0 1453400 -330.06173 -330.06173 0.13974375 0.14421387 0.15662203 0.11839536 -330.06173 0 1453500 -330.06173 -330.06173 -7.5410235e-06 0.00033488918 0.00028606185 -0.00064357409 -330.06173 0 1453600 -330.06173 -330.06173 1.2317219e-06 1.2453334e-05 1.8119221e-05 -2.6877389e-05 -330.06173 0 1453700 -330.06173 -330.06173 7.8872928e-08 1.0105997e-07 3.2357577e-07 -1.8801696e-07 -330.06173 0 1453739 -330.06173 -330.06173 -4.2155715e-08 -5.9529415e-08 -5.1742641e-08 -1.519509e-08 -330.06173 0 Loop time of 1.12684 on 1 procs for 741 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 = -330.053864427 -330.061725078 -330.061725078 Force two-norm initial, final = 1.32532 1.12586e-10 Force max component initial, final = 1.27865 7.38103e-11 Final line search alpha, max atom move = 1 7.38103e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9491 | 0.9491 | 0.9491 | 0.0 | 84.23 Neigh | 0.053187 | 0.053187 | 0.053187 | 0.0 | 4.72 Comm | 0.019895 | 0.019895 | 0.019895 | 0.0 | 1.77 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1038 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 104 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 : 1453739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453739 -330.13912 -330.13912 -354.31381 22.514261 -44.005779 -1041.4499 -330.13912 0 1453800 -330.14752 -330.14752 -1.2189251 9.8193874 -23.781614 10.305452 -330.14752 0 1453900 -330.14766 -330.14766 -3.6131781 0.5550406 -7.0234837 -4.3710913 -330.14766 0 1454000 -330.14766 -330.14766 0.59646302 0.19233728 0.79470513 0.80234665 -330.14766 0 1454100 -330.14766 -330.14766 0.057780122 0.67755648 0.80593785 -1.310154 -330.14766 0 1454200 -330.14766 -330.14766 0.0071748888 0.0090630922 0.0096994534 0.0027621209 -330.14766 0 1454300 -330.14766 -330.14766 1.6619305e-06 -5.0900206e-05 0.00011231106 -5.6425057e-05 -330.14766 0 1454400 -330.14766 -330.14766 -2.8620776e-06 3.4802873e-05 -3.6886967e-05 -6.5021383e-06 -330.14766 0 1454409 -330.14766 -330.14766 -3.8655862e-07 -2.4496008e-06 1.7773231e-06 -4.8739814e-07 -330.14766 0 Loop time of 1.12977 on 1 procs for 670 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 = -330.13911965 -330.147661238 -330.147661238 Force two-norm initial, final = 1.34104 9.57665e-09 Force max component initial, final = 1.29157 3.03621e-09 Final line search alpha, max atom move = 1 3.03621e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96747 | 0.96747 | 0.96747 | 0.0 | 85.63 Neigh | 0.030612 | 0.030612 | 0.030612 | 0.0 | 2.71 Comm | 0.042342 | 0.042342 | 0.042342 | 0.0 | 3.75 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.08851 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1454409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454409 -330.2233 -330.2233 -350.0515 -8.318855 -39.705017 -1002.1306 -330.2233 0 1454500 -330.23178 -330.23178 -2.0076039 -1.0602236 -0.83712265 -4.1254654 -330.23178 0 1454600 -330.23183 -330.23183 1.2870496 1.2278534 1.2839443 1.349351 -330.23183 0 1454700 -330.23183 -330.23183 -0.10500915 -0.1395836 -0.0028038694 -0.17263998 -330.23183 0 1454800 -330.23183 -330.23183 0.22424153 -0.019343762 0.60122379 0.090844565 -330.23183 0 1454900 -330.23183 -330.23183 -0.010952888 -0.012971356 -0.0061738673 -0.013713442 -330.23183 0 1454934 -330.23183 -330.23183 -0.00033515113 0.00099392849 -0.0025140098 0.00051462794 -330.23183 0 Loop time of 0.879133 on 1 procs for 525 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 = -330.223302932 -330.23182995 -330.23182995 Force two-norm initial, final = 1.29246 3.55859e-06 Force max component initial, final = 1.24242 3.11594e-06 Final line search alpha, max atom move = 1 3.11594e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67819 | 0.67819 | 0.67819 | 0.0 | 77.14 Neigh | 0.075927 | 0.075927 | 0.075927 | 0.0 | 8.64 Comm | 0.056859 | 0.056859 | 0.056859 | 0.0 | 6.47 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.06 Other | | 0.06756 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 103 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 : 1454934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454934 -330.29982 -330.29982 -329.33608 -56.034365 -30.167518 -901.80636 -330.29982 0 1455000 -330.30728 -330.30728 -54.309885 -4.6689807 -105.01306 -53.247613 -330.30728 0 1455100 -330.30736 -330.30736 -1.2117673 -1.8770622 0.53362995 -2.2918697 -330.30736 0 1455200 -330.30736 -330.30736 -0.18740436 -0.24381405 -0.28985395 -0.028545072 -330.30736 0 1455300 -330.30736 -330.30736 -0.00059049579 -0.00140369 -0.0065251422 0.0061573448 -330.30736 0 1455370 -330.30736 -330.30736 -4.570407e-07 8.6746756e-07 4.8299498e-06 -7.0685395e-06 -330.30736 0 Loop time of 0.748612 on 1 procs for 436 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.299819675 -330.307364734 -330.307364734 Force two-norm initial, final = 1.16677 5.52006e-08 Force max component initial, final = 1.11771 1.69501e-08 Final line search alpha, max atom move = 1 1.69501e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58071 | 0.58071 | 0.58071 | 0.0 | 77.57 Neigh | 0.072668 | 0.072668 | 0.072668 | 0.0 | 9.71 Comm | 0.044322 | 0.044322 | 0.044322 | 0.0 | 5.92 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.06 Other | | 0.05037 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1455370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455370 -330.36127 -330.36127 -272.48828 -98.579466 -7.8484564 -711.03693 -330.36127 0 1455400 -330.3662 -330.3662 11.811947 25.438643 31.197718 -21.200518 -330.3662 0 1455500 -330.36655 -330.36655 -11.553206 -7.7631555 -3.9931467 -22.903316 -330.36655 0 1455600 -330.36656 -330.36656 -1.188606 -0.83563015 -0.60626566 -2.1239221 -330.36656 0 1455700 -330.36656 -330.36656 -0.46917337 0.09796223 -0.86005533 -0.64542701 -330.36656 0 1455800 -330.36657 -330.36657 0.030076166 0.050469746 0.10346519 -0.063706438 -330.36657 0 1455900 -330.36657 -330.36657 -0.0006130956 -0.00091482205 -0.00056497826 -0.00035948649 -330.36657 0 1456000 -330.36657 -330.36657 1.3930148e-05 1.1197341e-05 1.4884595e-05 1.570851e-05 -330.36657 0 1456100 -330.36657 -330.36657 1.7147463e-08 9.6111702e-08 6.9745953e-08 -1.1441527e-07 -330.36657 0 1456197 -330.36657 -330.36657 -1.6291166e-08 -2.5706816e-08 -1.2252088e-08 -1.0914594e-08 -330.36657 0 Loop time of 1.4426 on 1 procs for 827 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 = -330.361273471 -330.366565538 -330.366565538 Force two-norm initial, final = 0.927478 4.02769e-11 Force max component initial, final = 0.881016 3.18401e-11 Final line search alpha, max atom move = 1 3.18401e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 84.83 Neigh | 0.08011 | 0.08011 | 0.08011 | 0.0 | 5.55 Comm | 0.023142 | 0.023142 | 0.023142 | 0.0 | 1.60 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.06 Other | | 0.1146 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 108 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 : 1456197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456197 -330.40042 -330.40042 -161.21532 -110.86067 31.565281 -404.35055 -330.40042 0 1456200 -330.40062 -330.40062 216.16587 223.75231 10.799564 413.94574 -330.40062 0 1456300 -330.40246 -330.40246 -18.951141 -20.630637 1.2318645 -37.45465 -330.40246 0 1456400 -330.40247 -330.40247 1.5731608 2.273346 -1.2133363 3.6594726 -330.40247 0 1456500 -330.40247 -330.40247 0.22198238 -0.03849447 0.21819743 0.48624418 -330.40247 0 1456600 -330.40248 -330.40248 -0.10350882 0.34423265 0.017827132 -0.67258623 -330.40248 0 1456700 -330.40248 -330.40248 0.10105581 0.1464558 0.037462134 0.1192495 -330.40248 0 1456800 -330.40248 -330.40248 0.28666786 0.54351621 -0.00078438118 0.31727177 -330.40248 0 1456900 -330.40248 -330.40248 0.11635813 0.093377609 0.084221751 0.17147502 -330.40248 0 1457000 -330.40248 -330.40248 0.010493012 0.014747612 0.013829029 0.0029023941 -330.40248 0 1457100 -330.40248 -330.40248 0.00027296685 0.00024557332 0.00028936952 0.0002839577 -330.40248 0 1457200 -330.40248 -330.40248 2.0401641e-09 -3.402533e-07 -2.6127879e-07 6.0765258e-07 -330.40248 0 1457270 -330.40248 -330.40248 7.9785812e-08 4.9659825e-08 5.8211051e-08 1.3148656e-07 -330.40248 0 Loop time of 1.77553 on 1 procs for 1073 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 = -330.40041676 -330.402475409 -330.402475409 Force two-norm initial, final = 0.543881 1.89278e-10 Force max component initial, final = 0.500888 1.62898e-10 Final line search alpha, max atom move = 1 1.62898e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 82.72 Neigh | 0.062062 | 0.062062 | 0.062062 | 0.0 | 3.50 Comm | 0.027676 | 0.027676 | 0.027676 | 0.0 | 1.56 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.06 Other | | 0.2156 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1457270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457270 -330.41241 -330.41241 4.1569793 -90.850293 91.609651 11.71158 -330.41241 0 1457300 -330.41258 -330.41258 4.9375155 6.1660263 3.0211706 5.6253496 -330.41258 0 1457400 -330.4126 -330.4126 -0.20189068 2.5736657 -0.81345391 -2.3658838 -330.4126 0 1457500 -330.4126 -330.4126 -0.3158138 -0.3905386 -0.334355 -0.2225478 -330.4126 0 1457600 -330.4126 -330.4126 -0.20345733 -0.4072767 0.33841714 -0.54151241 -330.4126 0 1457700 -330.4126 -330.4126 -0.11389742 -0.29131832 -0.10860597 0.058232038 -330.4126 0 1457800 -330.4126 -330.4126 -0.00013941583 -0.00081406162 -0.00042883279 0.00082464694 -330.4126 0 1457803 -330.4126 -330.4126 -0.001504011 0.00059930365 -0.0097899073 0.0046785706 -330.4126 0 Loop time of 0.926225 on 1 procs for 533 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412405033 -330.412597205 -330.412597205 Force two-norm initial, final = 0.168 1.37576e-05 Force max component initial, final = 0.113463 1.21237e-05 Final line search alpha, max atom move = 1 1.21237e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82358 | 0.82358 | 0.82358 | 0.0 | 88.92 Neigh | 0.011199 | 0.011199 | 0.011199 | 0.0 | 1.21 Comm | 0.029839 | 0.029839 | 0.029839 | 0.0 | 3.22 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.06091 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1457803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457803 -330.39672 -330.39672 159.47927 -88.146637 156.7563 409.82814 -330.39672 0 1457900 -330.39815 -330.39815 10.127406 9.6304167 14.642182 6.10962 -330.39815 0 1458000 -330.39815 -330.39815 0.61518893 -0.019489874 1.2697777 0.59527893 -330.39815 0 1458100 -330.39815 -330.39815 1.0780181 0.85998004 0.22278143 2.1512928 -330.39815 0 1458200 -330.39815 -330.39815 0.020549736 0.11241047 -0.10275566 0.051994398 -330.39815 0 1458294 -330.39815 -330.39815 0.013581796 0.085182239 -0.019281827 -0.025155026 -330.39815 0 Loop time of 0.786066 on 1 procs for 491 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396718493 -330.398151836 -330.398151836 Force two-norm initial, final = 0.574504 0.000118219 Force max component initial, final = 0.50759 0.000105539 Final line search alpha, max atom move = 1 0.000105539 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67366 | 0.67366 | 0.67366 | 0.0 | 85.70 Neigh | 0.03461 | 0.03461 | 0.03461 | 0.0 | 4.40 Comm | 0.028352 | 0.028352 | 0.028352 | 0.0 | 3.61 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.06 Other | | 0.0489 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1458294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458294 -330.36096 -330.36096 232.50999 -113.71507 186.48919 624.75584 -330.36096 0 1458300 -330.36308 -330.36308 49.071748 80.028063 -78.854972 146.04215 -330.36308 0 1458400 -330.36399 -330.36399 -1.464495 -2.6722842 -2.8796877 1.1584869 -330.36399 0 1458500 -330.36399 -330.36399 0.29404544 -0.4538542 0.60783269 0.72815781 -330.36399 0 1458600 -330.36399 -330.36399 -0.098550799 0.054834615 -0.24664956 -0.10383745 -330.36399 0 1458700 -330.36399 -330.36399 -0.068537714 0.27051144 -0.065527707 -0.41059687 -330.36399 0 1458800 -330.36399 -330.36399 -0.00055743111 -0.0027393133 -0.00044368994 0.0015107099 -330.36399 0 1458900 -330.36399 -330.36399 -0.00095258691 -0.001370808 -8.8687356e-05 -0.0013982654 -330.36399 0 1459000 -330.36399 -330.36399 3.647449e-05 3.667376e-05 3.6222634e-05 3.6527075e-05 -330.36399 0 1459100 -330.36399 -330.36399 -1.1596095e-07 7.4054246e-09 -3.3966146e-07 -1.5626818e-08 -330.36399 0 1459124 -330.36399 -330.36399 3.1562946e-09 -1.4309e-08 1.9624487e-08 4.153397e-09 -330.36399 0 Loop time of 1.40234 on 1 procs for 830 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 = -330.360959089 -330.363993861 -330.363993861 Force two-norm initial, final = 0.851036 3.18947e-11 Force max component initial, final = 0.773877 2.43092e-11 Final line search alpha, max atom move = 1 2.43092e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 83.42 Neigh | 0.08163 | 0.08163 | 0.08163 | 0.0 | 5.82 Comm | 0.034454 | 0.034454 | 0.034454 | 0.0 | 2.46 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1154 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1459124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459124 -330.31339 -330.31339 257.44852 -136.4261 190.98071 717.79095 -330.31339 0 1459200 -330.31719 -330.31719 0.47623629 0.52993645 5.7197741 -4.8210016 -330.31719 0 1459300 -330.31722 -330.31722 0.27735056 0.34464843 0.24137869 0.24602456 -330.31722 0 1459400 -330.31722 -330.31722 0.092942419 0.11196825 0.067795363 0.099063645 -330.31722 0 1459500 -330.31722 -330.31722 0.15445457 0.13838447 0.060129095 0.26485015 -330.31722 0 1459543 -330.31722 -330.31722 -0.00058728613 0.0023606683 -0.0033147607 -0.00080776599 -330.31722 0 Loop time of 0.728663 on 1 procs for 419 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 = -330.31338503 -330.317216037 -330.317216037 Force two-norm initial, final = 0.971471 1.0323e-05 Force max component initial, final = 0.889258 4.1068e-06 Final line search alpha, max atom move = 1 4.1068e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6036 | 0.6036 | 0.6036 | 0.0 | 82.84 Neigh | 0.054098 | 0.054098 | 0.054098 | 0.0 | 7.42 Comm | 0.011993 | 0.011993 | 0.011993 | 0.0 | 1.65 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.06 Other | | 0.05848 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1459543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459543 -330.36182 -330.36182 -191.82063 -38.545804 2.7683286 -539.68441 -330.36182 0 1459600 -330.36428 -330.36428 -2.7337303 1.9975497 0.17330741 -10.372048 -330.36428 0 1459700 -330.36433 -330.36433 2.5738612 -1.6870973 2.7585705 6.6501104 -330.36433 0 1459800 -330.36433 -330.36433 0.62001833 1.4228235 0.5427399 -0.1055084 -330.36433 0 1459900 -330.36433 -330.36433 0.036854604 -0.3630638 0.35673293 0.11689468 -330.36433 0 1460000 -330.36433 -330.36433 -0.0012800544 0.0012082944 -0.0035295479 -0.0015189096 -330.36433 0 1460047 -330.36433 -330.36433 -0.00020186727 -0.0017291609 0.00058940742 0.00053415163 -330.36433 0 Loop time of 0.859021 on 1 procs for 504 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361818611 -330.36432779 -330.36432779 Force two-norm initial, final = 0.698881 3.30454e-06 Force max component initial, final = 0.668719 2.14223e-06 Final line search alpha, max atom move = 1 2.14223e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66969 | 0.66969 | 0.66969 | 0.0 | 77.96 Neigh | 0.081201 | 0.081201 | 0.081201 | 0.0 | 9.45 Comm | 0.025649 | 0.025649 | 0.025649 | 0.0 | 2.99 Output | 0.015751 | 0.015751 | 0.015751 | 0.0 | 1.83 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.07 Other | | 0.06616 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1460047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460047 -330.31227 -330.31227 240.07931 -157.30116 202.2564 675.28269 -330.31227 0 1460100 -330.31559 -330.31559 -2.8561867 -2.683188 -7.4109303 1.5255581 -330.31559 0 1460200 -330.31567 -330.31567 1.5692664 3.4056367 1.5013488 -0.19918643 -330.31567 0 1460300 -330.31567 -330.31567 0.57078981 0.84682625 0.80081985 0.064723345 -330.31567 0 1460400 -330.31567 -330.31567 1.2406121 3.7892924 -3.1219884 3.0545325 -330.31567 0 1460500 -330.31567 -330.31567 -0.17767514 -0.42953533 -0.11777587 0.014285772 -330.31567 0 1460600 -330.31567 -330.31567 9.8165994e-05 0.0031235051 -0.003602115 0.00077310789 -330.31567 0 1460700 -330.31567 -330.31567 2.4310156e-06 3.1450109e-06 -2.5301509e-06 6.6781869e-06 -330.31567 0 1460800 -330.31567 -330.31567 -1.3919611e-07 -1.463459e-07 -1.4565517e-07 -1.2558726e-07 -330.31567 0 1460900 -330.31567 -330.31567 8.6377163e-09 8.9389355e-09 -4.2970947e-09 2.1271308e-08 -330.31567 0 1460918 -330.31567 -330.31567 6.0768676e-09 5.6039921e-09 1.6119516e-08 -3.4929052e-09 -330.31567 0 Loop time of 1.51485 on 1 procs for 871 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 = -330.312267528 -330.315673478 -330.315673478 Force two-norm initial, final = 0.928237 2.18172e-11 Force max component initial, final = 0.836618 1.99715e-11 Final line search alpha, max atom move = 1 1.99715e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 78.39 Neigh | 0.087454 | 0.087454 | 0.087454 | 0.0 | 5.77 Comm | 0.051888 | 0.051888 | 0.051888 | 0.0 | 3.43 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.06 Other | | 0.1868 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 1460918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460918 -330.26203 -330.26203 228.81003 -145.1241 181.34547 650.2087 -330.26203 0 1461000 -330.26508 -330.26508 10.166013 -1.5447288 17.081209 14.961559 -330.26508 0 1461100 -330.2651 -330.2651 2.2203089 3.2050602 0.10117668 3.35469 -330.2651 0 1461200 -330.2651 -330.2651 0.084582716 0.2231085 0.07811446 -0.047474814 -330.2651 0 1461300 -330.2651 -330.2651 0.5596108 0.39745343 0.435654 0.84572496 -330.2651 0 1461400 -330.2651 -330.2651 0.097448458 0.051826415 0.32932108 -0.088802123 -330.2651 0 1461500 -330.2651 -330.2651 0.052683051 0.09774751 -0.071812067 0.13211371 -330.2651 0 1461600 -330.2651 -330.2651 0.035296721 0.018110132 0.085286523 0.002493508 -330.2651 0 1461700 -330.2651 -330.2651 -5.17688e-05 2.6739062e-06 -7.4213794e-05 -8.3766512e-05 -330.2651 0 1461800 -330.2651 -330.2651 7.5492771e-08 -2.1491658e-06 2.4517216e-06 -7.6077438e-08 -330.2651 0 1461883 -330.2651 -330.2651 -1.7381157e-08 -1.3674519e-08 -1.8811218e-08 -1.9657733e-08 -330.2651 0 Loop time of 1.57898 on 1 procs for 965 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262028139 -330.265102955 -330.265102955 Force two-norm initial, final = 0.887463 4.57615e-11 Force max component initial, final = 0.805681 2.43545e-11 Final line search alpha, max atom move = 1 2.43545e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 85.22 Neigh | 0.046717 | 0.046717 | 0.046717 | 0.0 | 2.96 Comm | 0.05283 | 0.05283 | 0.05283 | 0.0 | 3.35 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.06 Other | | 0.1326 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 1461883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461883 -330.21494 -330.21494 209.13285 -111.21822 155.42351 583.19324 -330.21494 0 1461900 -330.21718 -330.21718 38.170686 154.58845 -36.476999 -3.5993908 -330.21718 0 1462000 -330.21737 -330.21737 -3.2928 -5.0063196 -0.19151158 -4.6805688 -330.21737 0 1462100 -330.21737 -330.21737 0.11673345 -0.38786879 -0.10585905 0.84392819 -330.21737 0 1462200 -330.21737 -330.21737 0.039845456 -0.2068914 0.24116076 0.085267007 -330.21737 0 1462300 -330.21737 -330.21737 0.0017716287 -0.079883202 0.076397666 0.0088004217 -330.21737 0 1462400 -330.21737 -330.21737 -2.1857444e-07 -1.1866979e-06 7.7400363e-06 -7.2090617e-06 -330.21737 0 1462500 -330.21737 -330.21737 -3.5118212e-08 -8.4863562e-08 -5.6105274e-08 3.56142e-08 -330.21737 0 1462583 -330.21737 -330.21737 2.3113622e-08 3.5473167e-08 2.1707628e-08 1.2160071e-08 -330.21737 0 Loop time of 1.22148 on 1 procs for 700 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 = -330.214941804 -330.217374205 -330.217374205 Force two-norm initial, final = 0.789093 5.54788e-11 Force max component initial, final = 0.722753 4.39762e-11 Final line search alpha, max atom move = 1 4.39762e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0122 | 1.0122 | 1.0122 | 0.0 | 82.87 Neigh | 0.06822 | 0.06822 | 0.06822 | 0.0 | 5.59 Comm | 0.034187 | 0.034187 | 0.034187 | 0.0 | 2.80 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.06 Other | | 0.1059 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1462583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462583 -330.17448 -330.17448 182.59985 -64.364847 125.87205 486.29236 -330.17448 0 1462600 -330.17603 -330.17603 14.500198 102.11025 -79.960562 21.350905 -330.17603 0 1462700 -330.17616 -330.17616 -0.49476804 -0.8268416 -0.84039379 0.18293127 -330.17616 0 1462800 -330.17616 -330.17616 0.76025524 0.29130458 1.2174958 0.77196538 -330.17616 0 1462900 -330.17616 -330.17616 0.074581515 0.40659941 -0.1953058 0.012450942 -330.17616 0 1463000 -330.17616 -330.17616 -0.0055192191 -0.018087347 -0.044424303 0.045953992 -330.17616 0 1463100 -330.17616 -330.17616 -1.8060394e-05 -1.4508531e-05 -1.1039696e-05 -2.8632953e-05 -330.17616 0 1463200 -330.17616 -330.17616 -8.0305152e-06 -1.2039057e-05 -3.1329335e-06 -8.9195547e-06 -330.17616 0 1463300 -330.17616 -330.17616 1.330667e-07 1.0975607e-07 1.0336557e-07 1.8607845e-07 -330.17616 0 1463354 -330.17616 -330.17616 -4.6235599e-08 -6.218757e-08 -2.4816199e-08 -5.1703029e-08 -330.17616 0 Loop time of 1.29268 on 1 procs for 771 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 = -330.174480813 -330.176160729 -330.176160729 Force two-norm initial, final = 0.65154 1.08735e-10 Force max component initial, final = 0.602752 7.70992e-11 Final line search alpha, max atom move = 1 7.70992e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1335 | 1.1335 | 1.1335 | 0.0 | 87.68 Neigh | 0.033438 | 0.033438 | 0.033438 | 0.0 | 2.59 Comm | 0.019538 | 0.019538 | 0.019538 | 0.0 | 1.51 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.1053 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463354 -330.14304 -330.14304 145.97819 -21.597777 92.179972 367.35237 -330.14304 0 1463400 -330.14398 -330.14398 8.6218697 0.81689969 18.180849 6.8678601 -330.14398 0 1463500 -330.144 -330.144 -0.24484994 -0.84500391 -1.0345552 1.1450094 -330.144 0 1463600 -330.14401 -330.14401 1.3572476 0.57594015 0.19509395 3.3007088 -330.14401 0 1463700 -330.14401 -330.14401 0.62354277 0.29377135 0.5637744 1.0130825 -330.14401 0 1463800 -330.14401 -330.14401 -0.28266561 -0.22329475 -0.15111403 -0.47358805 -330.14401 0 1463900 -330.14401 -330.14401 -0.18080771 -0.14285402 -0.17282328 -0.22674584 -330.14401 0 1464000 -330.14401 -330.14401 -0.052043621 0.070124741 -0.23492899 0.0086733892 -330.14401 0 1464100 -330.14401 -330.14401 -0.028888123 -0.019091292 -0.029667124 -0.037905955 -330.14401 0 1464173 -330.14401 -330.14401 0.00088119132 0.00092666123 0.00070571706 0.0010111957 -330.14401 0 Loop time of 1.31267 on 1 procs for 819 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 = -330.143043157 -330.144006058 -330.144006058 Force two-norm initial, final = 0.488378 1.93641e-06 Force max component initial, final = 0.455389 1.25348e-06 Final line search alpha, max atom move = 1 1.25348e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1572 | 1.1572 | 1.1572 | 0.0 | 88.16 Neigh | 0.027127 | 0.027127 | 0.027127 | 0.0 | 2.07 Comm | 0.019929 | 0.019929 | 0.019929 | 0.0 | 1.52 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1074 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1464173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464173 -330.12208 -330.12208 97.904678 4.7242106 55.769658 233.22017 -330.12208 0 1464200 -330.12245 -330.12245 -24.359154 -48.496204 -17.940154 -6.6411047 -330.12245 0 1464300 -330.12247 -330.12247 -0.99569885 0.977723 -0.34978601 -3.6150335 -330.12247 0 1464400 -330.12247 -330.12247 -0.56245978 -1.2831262 -0.1379025 -0.26635063 -330.12247 0 1464500 -330.12247 -330.12247 0.61482166 0.55865565 0.32007071 0.96573862 -330.12247 0 1464600 -330.12247 -330.12247 -0.025533586 0.061342836 0.032657568 -0.17060116 -330.12247 0 1464700 -330.12247 -330.12247 -0.00010574588 -5.9790696e-05 -0.00015316405 -0.00010428289 -330.12247 0 1464800 -330.12247 -330.12247 -5.1619119e-06 -2.4489269e-05 -2.1944919e-05 3.0948452e-05 -330.12247 0 1464900 -330.12247 -330.12247 -1.2103624e-08 4.6075946e-08 -9.7380184e-08 1.4993365e-08 -330.12247 0 1464921 -330.12247 -330.12247 -8.668042e-10 -9.2068399e-08 1.3473263e-07 -4.5264641e-08 -330.12247 0 Loop time of 1.2778 on 1 procs for 748 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 = -330.122075963 -330.122472856 -330.122472856 Force two-norm initial, final = 0.309011 3.64254e-10 Force max component initial, final = 0.289144 1.67055e-10 Final line search alpha, max atom move = 1 1.67055e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 83.41 Neigh | 0.063167 | 0.063167 | 0.063167 | 0.0 | 4.94 Comm | 0.046646 | 0.046646 | 0.046646 | 0.0 | 3.65 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.06 Other | | 0.1012 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1464921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464921 -330.11236 -330.11236 37.94123 5.8557581 18.890989 89.076944 -330.11236 0 1465000 -330.11243 -330.11243 -0.37669979 -0.70146321 -0.48274966 0.054113501 -330.11243 0 1465100 -330.11243 -330.11243 -0.083180135 -0.038253547 -0.13294063 -0.078346227 -330.11243 0 1465200 -330.11243 -330.11243 -0.092821768 -0.023593025 -0.10121885 -0.15365343 -330.11243 0 1465300 -330.11243 -330.11243 -0.024966734 -0.026444483 -0.025053738 -0.023401979 -330.11243 0 1465400 -330.11243 -330.11243 -0.0028745995 0.0042288611 0.0082163912 -0.021069051 -330.11243 0 1465454 -330.11243 -330.11243 -0.00023254233 0.0027624302 -0.0015883681 -0.0018716891 -330.11243 0 Loop time of 0.866664 on 1 procs for 533 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 = -330.112364009 -330.112431875 -330.112431875 Force two-norm initial, final = 0.118277 4.59959e-06 Force max component initial, final = 0.110446 3.42521e-06 Final line search alpha, max atom move = 1 3.42521e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74685 | 0.74685 | 0.74685 | 0.0 | 86.18 Neigh | 0.0045221 | 0.0045221 | 0.0045221 | 0.0 | 0.52 Comm | 0.044863 | 0.044863 | 0.044863 | 0.0 | 5.18 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.06 Other | | 0.06979 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465454 -330.11416 -330.11416 -29.029425 -11.194273 -17.527838 -58.366165 -330.11416 0 1465500 -330.1142 -330.1142 0.99706199 1.5153183 2.7513339 -1.2754662 -330.1142 0 1465600 -330.1142 -330.1142 -0.40447561 0.20502048 -1.2253404 -0.19310688 -330.1142 0 1465700 -330.1142 -330.1142 -0.14482145 -0.52792585 0.64971813 -0.55625663 -330.1142 0 1465800 -330.1142 -330.1142 0.40158443 0.64319421 0.16151921 0.40003988 -330.1142 0 1465900 -330.1142 -330.1142 0.00024128878 0.00013240153 0.00011539594 0.00047606885 -330.1142 0 1466000 -330.1142 -330.1142 2.0422053e-05 2.0756051e-05 3.5105517e-05 5.4045908e-06 -330.1142 0 1466100 -330.1142 -330.1142 -2.7315928e-08 -4.8787011e-08 -9.4477183e-08 6.1316411e-08 -330.1142 0 1466117 -330.1142 -330.1142 4.1841964e-08 9.6927443e-08 1.8014089e-08 1.0584361e-08 -330.1142 0 Loop time of 1.07748 on 1 procs for 663 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.114161301 -330.114199348 -330.114199348 Force two-norm initial, final = 0.0810941 1.23223e-10 Force max component initial, final = 0.0723698 1.20181e-10 Final line search alpha, max atom move = 1 1.20181e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91785 | 0.91785 | 0.91785 | 0.0 | 85.18 Neigh | 0.0065215 | 0.0065215 | 0.0065215 | 0.0 | 0.61 Comm | 0.043928 | 0.043928 | 0.043928 | 0.0 | 4.08 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.07 Other | | 0.1083 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1466117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466117 -330.12733 -330.12733 -89.299013 -16.245755 -52.860405 -198.79088 -330.12733 0 1466200 -330.12764 -330.12764 -0.27969279 -0.039876118 -0.25902227 -0.54017998 -330.12764 0 1466300 -330.12764 -330.12764 0.10599886 -0.16698906 0.24463353 0.24035213 -330.12764 0 1466400 -330.12764 -330.12764 0.23598998 0.1633616 0.052425846 0.49218248 -330.12764 0 1466500 -330.12764 -330.12764 0.10978658 0.11237193 0.091894928 0.12509289 -330.12764 0 1466600 -330.12764 -330.12764 0.033420136 0.020858365 0.024636499 0.054765544 -330.12764 0 1466700 -330.12764 -330.12764 0.0058268018 -0.00060476072 0.0022959542 0.015789212 -330.12764 0 1466800 -330.12764 -330.12764 0.022984111 0.028160386 0.057235829 -0.016443883 -330.12764 0 1466900 -330.12764 -330.12764 -6.8423722e-05 0.00034036329 0.00043640814 -0.00098204259 -330.12764 0 1467000 -330.12764 -330.12764 -3.4922795e-06 -5.06362e-06 2.6426994e-07 -5.6774886e-06 -330.12764 0 1467006 -330.12764 -330.12764 -1.6197926e-05 -4.1519764e-06 -1.498975e-05 -2.945205e-05 -330.12764 0 Loop time of 1.45356 on 1 procs for 889 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 = -330.127327345 -330.127638083 -330.127638083 Force two-norm initial, final = 0.266028 4.69651e-08 Force max component initial, final = 0.24648 3.65176e-08 Final line search alpha, max atom move = 1 3.65176e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 81.68 Neigh | 0.022276 | 0.022276 | 0.022276 | 0.0 | 1.53 Comm | 0.049336 | 0.049336 | 0.049336 | 0.0 | 3.39 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1935 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467006 -330.15131 -330.15131 -137.139 2.6176341 -86.650971 -327.38367 -330.15131 0 1467100 -330.15214 -330.15214 -1.3600678 -1.9048036 1.3257607 -3.5011607 -330.15214 0 1467200 -330.15214 -330.15214 -0.19401549 -0.15173242 0.18486487 -0.6151789 -330.15214 0 1467300 -330.15214 -330.15214 0.58983786 1.3078889 -0.02498958 0.48661426 -330.15214 0 1467400 -330.15214 -330.15214 0.0033918164 0.0052002519 0.0046996659 0.0002755313 -330.15214 0 1467500 -330.15214 -330.15214 0.00025114112 0.00026686577 0.00033001106 0.00015654653 -330.15214 0 1467600 -330.15214 -330.15214 4.6523378e-06 -1.6088827e-08 5.2422917e-06 8.7308106e-06 -330.15214 0 1467685 -330.15214 -330.15214 2.7664817e-09 -4.1009726e-08 3.199984e-08 1.730933e-08 -330.15214 0 Loop time of 1.14748 on 1 procs for 679 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.151311937 -330.152140702 -330.152140702 Force two-norm initial, final = 0.436024 8.28926e-11 Force max component initial, final = 0.405892 5.08366e-11 Final line search alpha, max atom move = 1 5.08366e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93957 | 0.93957 | 0.93957 | 0.0 | 81.88 Neigh | 0.040558 | 0.040558 | 0.040558 | 0.0 | 3.53 Comm | 0.042541 | 0.042541 | 0.042541 | 0.0 | 3.71 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.07 Other | | 0.1239 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1467685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467685 -330.18504 -330.18504 -174.16739 37.602019 -117.35989 -442.74431 -330.18504 0 1467700 -330.18638 -330.18638 28.691913 30.675614 31.819384 23.580741 -330.18638 0 1467800 -330.18655 -330.18655 4.134471 1.5427648 3.1266049 7.7340433 -330.18655 0 1467900 -330.18656 -330.18656 1.4082609 0.72359232 0.87938741 2.621803 -330.18656 0 1468000 -330.18656 -330.18656 0.078533459 0.086718038 -0.073885251 0.22276759 -330.18656 0 1468100 -330.18656 -330.18656 -0.0026843061 0.014430889 -0.012466458 -0.01001735 -330.18656 0 1468200 -330.18656 -330.18656 0.0040159483 0.0024735758 0.0057747926 0.0037994766 -330.18656 0 1468300 -330.18656 -330.18656 -1.8986954e-05 -0.00013222583 4.495923e-05 3.030574e-05 -330.18656 0 1468310 -330.18656 -330.18656 -4.9352442e-05 1.4697585e-05 4.3669961e-05 -0.00020642487 -330.18656 0 Loop time of 1.10008 on 1 procs for 625 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 = -330.185039817 -330.186560796 -330.186560796 Force two-norm initial, final = 0.590914 3.3818e-07 Force max component initial, final = 0.548853 2.55914e-07 Final line search alpha, max atom move = 1 2.55914e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87943 | 0.87943 | 0.87943 | 0.0 | 79.94 Neigh | 0.058086 | 0.058086 | 0.058086 | 0.0 | 5.28 Comm | 0.073321 | 0.073321 | 0.073321 | 0.0 | 6.67 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.06 Other | | 0.08842 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1468310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468310 -330.22668 -330.22668 -201.96657 78.708724 -143.73206 -540.87636 -330.22668 0 1468400 -330.22895 -330.22895 8.3046412 5.8179532 13.067968 6.028002 -330.22895 0 1468500 -330.22898 -330.22898 -0.25714755 -0.64189264 -0.55432185 0.42477185 -330.22898 0 1468600 -330.22898 -330.22898 -0.28998749 -0.5134412 0.59268698 -0.94920823 -330.22898 0 1468700 -330.22898 -330.22898 -0.13147434 -0.55938207 -0.0054646099 0.17042367 -330.22898 0 1468800 -330.22898 -330.22898 -0.25266013 -0.20537252 -0.60066968 0.048061802 -330.22898 0 1468900 -330.22898 -330.22898 -0.0030988388 -0.0028965097 -0.0018209972 -0.0045790096 -330.22898 0 1469000 -330.22898 -330.22898 -0.0075438103 -0.006433578 -0.0047561842 -0.011441668 -330.22898 0 1469100 -330.22898 -330.22898 -2.380596e-07 -2.7046696e-07 -2.4266504e-07 -2.0104681e-07 -330.22898 0 1469175 -330.22898 -330.22898 -5.0643266e-09 -6.8011424e-09 -1.3492374e-08 5.1005362e-09 -330.22898 0 Loop time of 1.50162 on 1 procs for 865 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 = -330.226683789 -330.228976752 -330.228976752 Force two-norm initial, final = 0.725609 2.07681e-11 Force max component initial, final = 0.670407 1.67215e-11 Final line search alpha, max atom move = 1 1.67215e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 78.30 Neigh | 0.095446 | 0.095446 | 0.095446 | 0.0 | 6.36 Comm | 0.054349 | 0.054349 | 0.054349 | 0.0 | 3.62 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.017098 | 0.017098 | 0.017098 | 0.0 | 1.14 Other | | 0.1588 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1469175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469175 -330.27344 -330.27344 -222.60375 112.28843 -166.69223 -613.40744 -330.27344 0 1469200 -330.27621 -330.27621 20.754744 21.535242 16.835484 23.893505 -330.27621 0 1469300 -330.27644 -330.27644 9.0370218 5.5761547 10.13672 11.39819 -330.27644 0 1469400 -330.27645 -330.27645 0.42468701 0.68046436 -0.53521079 1.1288075 -330.27645 0 1469500 -330.27645 -330.27645 -0.083268032 -0.26768233 0.14691275 -0.12903452 -330.27645 0 1469600 -330.27645 -330.27645 0.053538425 0.021145283 -0.014887068 0.15435706 -330.27645 0 1469638 -330.27645 -330.27645 0.0112655 0.017437746 0.0073601325 0.0089986203 -330.27645 0 Loop time of 0.843462 on 1 procs for 463 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 = -330.273440629 -330.276445402 -330.276445402 Force two-norm initial, final = 0.827734 2.60206e-05 Force max component initial, final = 0.760182 2.16015e-05 Final line search alpha, max atom move = 1 2.16015e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64273 | 0.64273 | 0.64273 | 0.0 | 76.20 Neigh | 0.075008 | 0.075008 | 0.075008 | 0.0 | 8.89 Comm | 0.029438 | 0.029438 | 0.029438 | 0.0 | 3.49 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.09566 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1469638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469638 -330.32142 -330.32142 -233.29423 130.65594 -186.21319 -644.32543 -330.32142 0 1469700 -330.32477 -330.32477 -43.814922 -74.196013 -31.312939 -25.935815 -330.32477 0 1469800 -330.32485 -330.32485 0.85118577 1.8886662 0.209117 0.45577411 -330.32485 0 1469900 -330.32485 -330.32485 0.034182787 0.7176319 -0.50753977 -0.10754378 -330.32485 0 1470000 -330.32485 -330.32485 -0.011731697 0.089501302 -0.10310834 -0.021588055 -330.32485 0 1470100 -330.32485 -330.32485 0.014189358 0.011286152 0.026270458 0.0050114636 -330.32485 0 1470104 -330.32485 -330.32485 0.026146084 0.019239288 0.014691478 0.044507486 -330.32485 0 Loop time of 0.806046 on 1 procs for 466 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 = -330.321415853 -330.324846198 -330.324846198 Force two-norm initial, final = 0.87561 6.89266e-05 Force max component initial, final = 0.798352 5.5157e-05 Final line search alpha, max atom move = 1 5.5157e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69827 | 0.69827 | 0.69827 | 0.0 | 86.63 Neigh | 0.042777 | 0.042777 | 0.042777 | 0.0 | 5.31 Comm | 0.028246 | 0.028246 | 0.028246 | 0.0 | 3.50 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.03605 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 1470104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470104 -330.36524 -330.36524 -224.96512 136.30782 -198.86067 -612.3425 -330.36524 0 1470200 -330.36848 -330.36848 -8.8488873 -0.7523991 -13.454002 -12.340261 -330.36848 0 1470300 -330.36852 -330.36852 -1.1255882 -0.85360413 -1.4983534 -1.0248071 -330.36852 0 1470400 -330.36852 -330.36852 -0.20896885 -0.62017217 -0.34180405 0.33506969 -330.36852 0 1470500 -330.36852 -330.36852 -0.096628389 -0.011304722 -0.23893171 -0.039648737 -330.36852 0 1470600 -330.36852 -330.36852 -0.014322561 -0.052739472 -0.045004423 0.054776213 -330.36852 0 1470700 -330.36852 -330.36852 -0.0074036971 0.014741018 -0.0047716566 -0.032180453 -330.36852 0 1470765 -330.36852 -330.36852 0.016395236 0.021594657 0.01246272 0.015128333 -330.36852 0 Loop time of 1.13573 on 1 procs for 661 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 = -330.365235587 -330.368520034 -330.368520034 Force two-norm initial, final = 0.843057 5.18097e-05 Force max component initial, final = 0.758579 2.67384e-05 Final line search alpha, max atom move = 1 2.67384e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9224 | 0.9224 | 0.9224 | 0.0 | 81.22 Neigh | 0.062363 | 0.062363 | 0.062363 | 0.0 | 5.49 Comm | 0.042483 | 0.042483 | 0.042483 | 0.0 | 3.74 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.1077 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470765 -330.39777 -330.39777 -186.26624 134.21278 -198.30196 -494.70954 -330.39777 0 1470800 -330.39998 -330.39998 -25.889643 -9.7407587 -60.274103 -7.6540683 -330.39998 0 1470900 -330.40014 -330.40014 -2.06193 -2.2611765 -6.1353482 2.2107348 -330.40014 0 1471000 -330.40014 -330.40014 0.15800913 0.21087479 0.051746117 0.21140647 -330.40014 0 1471078 -330.40014 -330.40014 0.0080527328 -0.013762397 0.017892699 0.020027896 -330.40014 0 Loop time of 0.587577 on 1 procs for 313 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 = -330.397771658 -330.400142235 -330.400142235 Force two-norm initial, final = 0.703608 6.29039e-05 Force max component initial, final = 0.61274 2.48101e-05 Final line search alpha, max atom move = 1 2.48101e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44604 | 0.44604 | 0.44604 | 0.0 | 75.91 Neigh | 0.090011 | 0.090011 | 0.090011 | 0.0 | 15.32 Comm | 0.009773 | 0.009773 | 0.009773 | 0.0 | 1.66 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.06 Other | | 0.04137 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 81 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 : 1471078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471078 -330.41092 -330.41092 -102.45429 131.13432 -175.55967 -262.93753 -330.41092 0 1471100 -330.41166 -330.41166 -3.585164 -3.4857513 -16.845741 9.5760002 -330.41166 0 1471200 -330.41178 -330.41178 0.31973211 0.48460883 2.5573328 -2.0827453 -330.41178 0 1471300 -330.41179 -330.41179 1.6295605 -0.031132509 2.2869284 2.6328858 -330.41179 0 1471400 -330.41179 -330.41179 0.66476484 1.5841975 0.31249005 0.097606978 -330.41179 0 1471500 -330.41179 -330.41179 -0.028977142 0.026588881 -0.3111296 0.19760929 -330.41179 0 1471600 -330.41179 -330.41179 0.079937943 0.11267522 0.012519535 0.11461907 -330.41179 0 1471700 -330.41179 -330.41179 0.018377317 0.010147005 0.12239616 -0.077411213 -330.41179 0 1471800 -330.41179 -330.41179 -0.0023491835 -0.0023489715 -0.0028993974 -0.0017991816 -330.41179 0 1471900 -330.41179 -330.41179 -7.9827891e-06 -3.0588363e-06 4.8434016e-06 -2.5732933e-05 -330.41179 0 1472000 -330.41179 -330.41179 -1.7483638e-08 2.7491875e-07 -3.5051881e-08 -2.9231778e-07 -330.41179 0 1472100 -330.41179 -330.41179 -6.8618571e-10 -2.801415e-09 2.0066024e-09 -1.2637445e-09 -330.41179 0 1472136 -330.41179 -330.41179 -2.7831254e-09 -1.7780609e-09 -2.5944478e-09 -3.9768675e-09 -330.41179 0 Loop time of 1.77164 on 1 procs for 1058 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 = -330.410916623 -330.411791826 -330.411791826 Force two-norm initial, final = 0.436281 7.12064e-12 Force max component initial, final = 0.325619 4.92533e-12 Final line search alpha, max atom move = 1 4.92533e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5339 | 1.5339 | 1.5339 | 0.0 | 86.58 Neigh | 0.058084 | 0.058084 | 0.058084 | 0.0 | 3.28 Comm | 0.054521 | 0.054521 | 0.054521 | 0.0 | 3.08 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.06 Other | | 0.1239 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1472136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472136 -330.39771 -330.39771 65.118791 160.89079 -124.96993 159.43551 -330.39771 0 1472200 -330.39816 -330.39816 5.7573724 12.682936 4.4984783 0.090703074 -330.39816 0 1472300 -330.39817 -330.39817 -0.56830511 -0.25094501 -1.0637296 -0.39024068 -330.39817 0 1472400 -330.39818 -330.39818 -0.085613449 -0.023719575 0.036444569 -0.26956534 -330.39818 0 1472500 -330.39818 -330.39818 -0.028155293 -0.23084974 0.11587414 0.030509719 -330.39818 0 1472600 -330.39818 -330.39818 -3.1371818e-05 0.00059602357 -0.00019350469 -0.00049663433 -330.39818 0 1472700 -330.39818 -330.39818 -3.4944715e-06 1.3444259e-05 -2.608106e-05 2.1533869e-06 -330.39818 0 1472800 -330.39818 -330.39818 -2.0902353e-08 -6.1370526e-09 3.6794259e-08 -9.3364265e-08 -330.39818 0 1472882 -330.39818 -330.39818 -1.6240046e-08 3.6000525e-08 -1.8154595e-08 -6.6566069e-08 -330.39818 0 Loop time of 1.24126 on 1 procs for 746 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 = -330.39770538 -330.398175889 -330.398175889 Force two-norm initial, final = 0.32976 9.65346e-11 Force max component initial, final = 0.199226 8.24232e-11 Final line search alpha, max atom move = 1 8.24232e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 83.54 Neigh | 0.050651 | 0.050651 | 0.050651 | 0.0 | 4.08 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 1.50 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.1341 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1472882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472882 -330.354 -330.354 298.82846 223.87733 -66.239008 738.84704 -330.354 0 1472900 -330.35789 -330.35789 -18.420164 -5.789865 48.014771 -97.485398 -330.35789 0 1473000 -330.3582 -330.3582 -21.813721 -34.960497 -14.352842 -16.127823 -330.3582 0 1473100 -330.35821 -330.35821 0.49004826 1.4330401 0.24969795 -0.21259333 -330.35821 0 1473200 -330.35821 -330.35821 -0.35085959 -0.35651144 -0.43330559 -0.26276173 -330.35821 0 1473300 -330.35821 -330.35821 0.013822143 -0.0052262033 0.031009291 0.015683341 -330.35821 0 1473400 -330.35821 -330.35821 -0.0034098848 -0.0024495366 -0.0047000067 -0.0030801112 -330.35821 0 1473500 -330.35821 -330.35821 -1.2500402e-05 -1.1173245e-05 -1.8095699e-05 -8.2322625e-06 -330.35821 0 1473508 -330.35821 -330.35821 -6.2757456e-07 5.5982135e-06 -1.6313031e-06 -5.8496341e-06 -330.35821 0 Loop time of 1.07788 on 1 procs for 626 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 = -330.354002898 -330.358207146 -330.358207146 Force two-norm initial, final = 0.994623 2.30245e-08 Force max component initial, final = 0.91494 7.24258e-09 Final line search alpha, max atom move = 1 7.24258e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86879 | 0.86879 | 0.86879 | 0.0 | 80.60 Neigh | 0.039301 | 0.039301 | 0.039301 | 0.0 | 3.65 Comm | 0.016692 | 0.016692 | 0.016692 | 0.0 | 1.55 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.1523 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 1473508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473508 -330.28758 -330.28758 420.75975 199.01474 -18.139338 1081.4038 -330.28758 0 1473600 -330.29572 -330.29572 13.40006 6.4087278 18.460314 15.331137 -330.29572 0 1473700 -330.29576 -330.29576 0.043663344 0.40423433 -0.23232284 -0.040921458 -330.29576 0 1473800 -330.29577 -330.29577 -0.49671374 -0.13508411 -0.57184424 -0.78321286 -330.29577 0 1473900 -330.29577 -330.29577 -0.028773337 0.095090342 -0.076693579 -0.10471677 -330.29577 0 1474000 -330.29577 -330.29577 -0.0076123352 -0.011010534 -0.017503433 0.0056769611 -330.29577 0 1474100 -330.29577 -330.29577 -0.00043297069 -0.00052695962 -0.00030665159 -0.00046530085 -330.29577 0 1474200 -330.29577 -330.29577 -1.7409053e-06 -1.9447182e-06 -1.8249629e-06 -1.4530348e-06 -330.29577 0 1474251 -330.29577 -330.29577 -2.9855072e-08 -2.1129525e-07 -2.3330281e-07 3.5503283e-07 -330.29577 0 Loop time of 1.34922 on 1 procs for 743 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287577924 -330.295765771 -330.295765771 Force two-norm initial, final = 1.41436 1.15664e-09 Force max component initial, final = 1.33944 4.39648e-10 Final line search alpha, max atom move = 1 4.39648e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1127 | 1.1127 | 1.1127 | 0.0 | 82.47 Neigh | 0.11542 | 0.11542 | 0.11542 | 0.0 | 8.55 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 1.61 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.09843 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 114 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 : 1474251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474251 -330.20808 -330.20808 464.45978 130.95093 16.428224 1246.0002 -330.20808 0 1474300 -330.21821 -330.21821 37.486363 61.543767 -56.937956 107.85328 -330.21821 0 1474400 -330.21846 -330.21846 0.29872417 0.81579763 0.99101163 -0.91063675 -330.21846 0 1474500 -330.21846 -330.21846 0.29494872 1.1402486 0.66680719 -0.92220962 -330.21846 0 1474600 -330.21846 -330.21846 -0.68006788 -0.51029556 -0.84310312 -0.68680496 -330.21846 0 1474700 -330.21846 -330.21846 0.040172865 0.038775132 0.048556402 0.03318706 -330.21846 0 1474800 -330.21846 -330.21846 0.0090038768 -0.0050501142 0.020831399 0.011230346 -330.21846 0 1474900 -330.21846 -330.21846 1.475263e-06 5.1805386e-05 2.1063722e-05 -6.8443319e-05 -330.21846 0 1475000 -330.21846 -330.21846 1.4327997e-08 -1.3615357e-07 -2.5371788e-07 4.3285544e-07 -330.21846 0 1475100 -330.21846 -330.21846 5.7044304e-08 3.2214799e-08 6.6073158e-08 7.2844954e-08 -330.21846 0 1475101 -330.21846 -330.21846 -7.3969944e-09 -4.495143e-08 1.2424952e-08 1.0335495e-08 -330.21846 0 Loop time of 1.4904 on 1 procs for 850 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208077777 -330.218461355 -330.218461355 Force two-norm initial, final = 1.61286 6.01558e-11 Force max component initial, final = 1.54376 5.5723e-11 Final line search alpha, max atom move = 1 5.5723e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2733 | 1.2733 | 1.2733 | 0.0 | 85.43 Neigh | 0.056531 | 0.056531 | 0.056531 | 0.0 | 3.79 Comm | 0.042358 | 0.042358 | 0.042358 | 0.0 | 2.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.06 Other | | 0.1172 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475101 -330.12279 -330.12279 465.59424 56.949984 35.55802 1304.2747 -330.12279 0 1475200 -330.13371 -330.13371 -25.95175 -25.830343 -40.707322 -11.317584 -330.13371 0 1475300 -330.13378 -330.13378 0.41393836 -0.73868747 1.2464935 0.73400908 -330.13378 0 1475400 -330.13379 -330.13379 0.36356324 1.1576047 -0.11891417 0.051999146 -330.13379 0 1475500 -330.13379 -330.13379 0.044179907 -1.0076049 0.71894666 0.42119793 -330.13379 0 1475600 -330.13379 -330.13379 0.015175072 0.17294702 -0.13707543 0.0096536227 -330.13379 0 1475700 -330.13379 -330.13379 -0.033133411 -0.11274944 0.026652682 -0.01330348 -330.13379 0 1475800 -330.13379 -330.13379 -0.0017076304 -0.0079499476 0.0022117391 0.00061531743 -330.13379 0 1475814 -330.13379 -330.13379 -0.0069042506 -0.0065691512 -0.0047821777 -0.0093614229 -330.13379 0 Loop time of 1.2632 on 1 procs for 713 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 = -330.122794144 -330.133785902 -330.133785902 Force two-norm initial, final = 1.68109 2.32185e-05 Force max component initial, final = 1.61649 1.15996e-05 Final line search alpha, max atom move = 1 1.15996e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 82.92 Neigh | 0.07722 | 0.07722 | 0.07722 | 0.0 | 6.11 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 1.91 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1136 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475814 -330.03746 -330.03746 447.2627 0.87032867 45.758077 1295.1597 -330.03746 0 1475900 -330.04789 -330.04789 34.184236 66.095039 23.664746 12.792922 -330.04789 0 1476000 -330.04796 -330.04796 4.647237 5.9154468 6.4827565 1.5435075 -330.04796 0 1476100 -330.04796 -330.04796 0.0018092732 0.098259553 0.017697818 -0.11052955 -330.04796 0 1476159 -330.04796 -330.04796 -0.0084200614 -0.039675159 0.036741773 -0.022326798 -330.04796 0 Loop time of 0.614451 on 1 procs for 345 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 = -330.037456392 -330.047959938 -330.047959938 Force two-norm initial, final = 1.6671 9.62193e-05 Force max component initial, final = 1.60573 4.92179e-05 Final line search alpha, max atom move = 1 4.92179e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42447 | 0.42447 | 0.42447 | 0.0 | 69.08 Neigh | 0.069716 | 0.069716 | 0.069716 | 0.0 | 11.35 Comm | 0.042536 | 0.042536 | 0.042536 | 0.0 | 6.92 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.06 Other | | 0.07733 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1476159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476159 -329.95667 -329.95667 421.35147 -26.566646 52.320923 1238.3001 -329.95667 0 1476200 -329.96573 -329.96573 4.1905116 11.899473 21.761656 -21.089594 -329.96573 0 1476300 -329.966 -329.966 -2.3273552 1.3413856 0.72234928 -9.0458006 -329.966 0 1476400 -329.966 -329.966 1.178229 0.0154264 1.2535876 2.2656729 -329.966 0 1476500 -329.966 -329.966 0.4241052 -0.34155122 0.81027004 0.80359679 -329.966 0 1476600 -329.966 -329.966 -0.10787454 -0.064911111 -0.061049767 -0.19766275 -329.966 0 1476700 -329.966 -329.966 -0.055191858 -0.052704206 -0.097827092 -0.015044276 -329.966 0 1476800 -329.966 -329.966 -0.052594457 -0.044127946 -0.021899507 -0.091755916 -329.966 0 1476900 -329.966 -329.966 -0.055883766 -0.066474964 -0.048124948 -0.053051385 -329.966 0 1477000 -329.966 -329.966 -0.00012445186 0.0012568604 -0.00089053318 -0.00073968284 -329.966 0 1477100 -329.966 -329.966 -2.7579617e-06 1.1443245e-06 4.8842428e-06 -1.4302453e-05 -329.966 0 1477200 -329.966 -329.966 -2.1394343e-08 -4.7497506e-08 -1.7978385e-07 1.6309833e-07 -329.966 0 1477224 -329.966 -329.966 3.685822e-09 -2.3518044e-08 7.5702261e-11 3.4499808e-08 -329.966 0 Loop time of 1.75908 on 1 procs for 1065 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 = -329.956672569 -329.966002021 -329.966002021 Force two-norm initial, final = 1.59329 6.24551e-11 Force max component initial, final = 1.53575 4.27791e-11 Final line search alpha, max atom move = 1 4.27791e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 85.64 Neigh | 0.043119 | 0.043119 | 0.043119 | 0.0 | 2.45 Comm | 0.042434 | 0.042434 | 0.042434 | 0.0 | 2.41 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.06 Other | | 0.1658 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 1477224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477224 -329.88392 -329.88392 386.01003 -35.580505 53.432557 1140.178 -329.88392 0 1477300 -329.89154 -329.89154 -11.840098 -0.34926179 -17.270589 -17.900444 -329.89154 0 1477400 -329.89163 -329.89163 -1.7256463 -3.8297308 0.10605485 -1.453263 -329.89163 0 1477500 -329.89163 -329.89163 -1.142303 -1.4151982 -2.0054555 -0.0062552411 -329.89163 0 1477600 -329.89163 -329.89163 -0.14857852 -0.3430558 -0.16699911 0.064319345 -329.89163 0 1477700 -329.89163 -329.89163 0.092594568 0.088978318 0.075312735 0.11349265 -329.89163 0 1477800 -329.89163 -329.89163 -0.00034575775 -1.8539539e-05 -0.0032207716 0.0022020379 -329.89163 0 1477900 -329.89163 -329.89163 -0.0001265051 -0.0002031991 0.0011892263 -0.0013655425 -329.89163 0 1478000 -329.89163 -329.89163 2.1747685e-05 2.2930117e-05 2.0317969e-05 2.199497e-05 -329.89163 0 1478100 -329.89163 -329.89163 6.5595984e-07 9.7852379e-07 2.6011006e-07 7.2924568e-07 -329.89163 0 1478200 -329.89163 -329.89163 2.2485468e-08 -1.1489277e-07 8.116952e-08 1.0117966e-07 -329.89163 0 1478203 -329.89163 -329.89163 6.05494e-09 -1.5103502e-08 5.063089e-08 -1.7362568e-08 -329.89163 0 Loop time of 1.61518 on 1 procs for 979 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 = -329.883918076 -329.891634387 -329.891634387 Force two-norm initial, final = 1.46651 7.79203e-11 Force max component initial, final = 1.41453 6.28314e-11 Final line search alpha, max atom move = 1 6.28314e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 80.49 Neigh | 0.060637 | 0.060637 | 0.060637 | 0.0 | 3.75 Comm | 0.072484 | 0.072484 | 0.072484 | 0.0 | 4.49 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.06 Other | | 0.1808 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1478203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478203 -329.82102 -329.82102 334.85378 -46.28772 45.451015 1005.3981 -329.82102 0 1478300 -329.82688 -329.82688 5.1252226 6.3961551 4.0063201 4.9731926 -329.82688 0 1478400 -329.82691 -329.82691 -0.1626958 0.42986038 -0.31227763 -0.60567014 -329.82691 0 1478500 -329.82691 -329.82691 -0.79051266 -1.3280387 -0.11348277 -0.93001655 -329.82691 0 1478600 -329.82691 -329.82691 0.71444874 0.87664865 0.97110992 0.29558766 -329.82691 0 1478700 -329.82691 -329.82691 -0.042032108 0.12495401 -0.090647055 -0.16040328 -329.82691 0 1478800 -329.82691 -329.82691 -0.004739981 -0.017346586 -0.029777037 0.03290368 -329.82691 0 1478900 -329.82691 -329.82691 0.0047361943 0.0021513836 0.006527561 0.0055296384 -329.82691 0 1478950 -329.82691 -329.82691 -2.6520676e-05 -0.0001298315 9.8038212e-05 -4.7768736e-05 -329.82691 0 Loop time of 1.30447 on 1 procs for 747 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 = -329.821024124 -329.826910866 -329.826910866 Force two-norm initial, final = 1.29297 2.56984e-07 Force max component initial, final = 1.24771 1.61193e-07 Final line search alpha, max atom move = 1 1.61193e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 83.73 Neigh | 0.068863 | 0.068863 | 0.068863 | 0.0 | 5.28 Comm | 0.036447 | 0.036447 | 0.036447 | 0.0 | 2.79 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.106 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 1478950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478950 -329.76825 -329.76825 272.62381 -60.213142 31.669307 846.41526 -329.76825 0 1479000 -329.77228 -329.77228 -9.4485 7.8353391 -23.863837 -12.317002 -329.77228 0 1479100 -329.77236 -329.77236 1.4925153 2.4378091 1.9416634 0.098073308 -329.77236 0 1479200 -329.77237 -329.77237 0.16264 -0.39481579 -0.24337844 1.1261142 -329.77237 0 1479300 -329.77237 -329.77237 1.2438643 1.0006108 1.3635091 1.3674729 -329.77237 0 1479400 -329.77237 -329.77237 -0.16658126 -0.17080441 -0.58694934 0.25800998 -329.77237 0 1479500 -329.77237 -329.77237 -5.9646156e-05 -2.6156209e-05 -0.00010033634 -5.2445922e-05 -329.77237 0 1479600 -329.77237 -329.77237 -1.406156e-07 -1.1876795e-06 7.6423181e-07 1.6009519e-09 -329.77237 0 1479700 -329.77237 -329.77237 -1.1897164e-08 1.8445195e-07 -1.8364955e-07 -3.6493897e-08 -329.77237 0 1479771 -329.77237 -329.77237 -2.727459e-09 4.4862564e-09 -6.7942161e-09 -5.8744172e-09 -329.77237 0 Loop time of 1.38829 on 1 procs for 821 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 = -329.768246866 -329.772367221 -329.772367221 Force two-norm initial, final = 1.08925 1.27512e-11 Force max component initial, final = 1.05071 8.43588e-12 Final line search alpha, max atom move = 1 8.43588e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 78.79 Neigh | 0.077662 | 0.077662 | 0.077662 | 0.0 | 5.59 Comm | 0.036722 | 0.036722 | 0.036722 | 0.0 | 2.65 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.013034 | 0.013034 | 0.013034 | 0.0 | 0.94 Other | | 0.1668 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1479771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479771 -329.72525 -329.72525 211.88804 -62.262279 19.143757 678.78264 -329.72525 0 1479800 -329.72772 -329.72772 -9.8900797 -79.547266 8.5942645 41.282763 -329.72772 0 1479900 -329.72788 -329.72788 -5.1402541 -7.6717958 -4.9460376 -2.802929 -329.72788 0 1480000 -329.72789 -329.72789 1.0779421 2.754964 -0.91121229 1.3900746 -329.72789 0 1480100 -329.72789 -329.72789 0.34942592 -0.060131656 0.99482246 0.11358695 -329.72789 0 1480200 -329.72789 -329.72789 0.11084324 0.11767826 0.21973861 -0.0048871354 -329.72789 0 1480300 -329.72789 -329.72789 0.00091835624 -0.0076715716 0.011783438 -0.0013567973 -329.72789 0 1480400 -329.72789 -329.72789 -0.00027218148 0.00011487308 -0.00037725898 -0.00055415855 -329.72789 0 1480500 -329.72789 -329.72789 -1.0190914e-07 1.5084287e-06 9.7052446e-07 -2.7846806e-06 -329.72789 0 1480600 -329.72789 -329.72789 1.9715649e-09 3.6114245e-09 2.4870491e-09 -1.8377897e-10 -329.72789 0 1480656 -329.72789 -329.72789 3.5083374e-09 3.6077704e-09 2.2035094e-09 4.7137324e-09 -329.72789 0 Loop time of 1.52399 on 1 procs for 885 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 = -329.725254376 -329.727891485 -329.727891485 Force two-norm initial, final = 0.874488 9.14885e-12 Force max component initial, final = 0.842811 5.85227e-12 Final line search alpha, max atom move = 1 5.85227e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2153 | 1.2153 | 1.2153 | 0.0 | 79.74 Neigh | 0.067933 | 0.067933 | 0.067933 | 0.0 | 4.46 Comm | 0.039481 | 0.039481 | 0.039481 | 0.0 | 2.59 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.06 Other | | 0.2002 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 1480656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480656 -329.69199 -329.69199 160.20971 -42.44834 10.748877 512.32859 -329.69199 0 1480700 -329.69346 -329.69346 5.9460566 3.2080815 -0.43453563 15.064624 -329.69346 0 1480800 -329.6935 -329.6935 0.050243293 -1.4426879 1.541497 0.05192071 -329.6935 0 1480900 -329.6935 -329.6935 0.0066210867 -0.036041613 0.0036391446 0.052265728 -329.6935 0 1481000 -329.6935 -329.6935 -0.1051619 -0.13412141 -0.11567003 -0.065694246 -329.6935 0 1481086 -329.6935 -329.6935 0.00016757298 0.0002223318 -0.00028472388 0.00056511102 -329.6935 0 Loop time of 0.73686 on 1 procs for 430 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.691992443 -329.693501169 -329.693501169 Force two-norm initial, final = 0.659506 5.29739e-06 Force max component initial, final = 0.636248 1.02075e-06 Final line search alpha, max atom move = 1 1.02075e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59738 | 0.59738 | 0.59738 | 0.0 | 81.07 Neigh | 0.036969 | 0.036969 | 0.036969 | 0.0 | 5.02 Comm | 0.027276 | 0.027276 | 0.027276 | 0.0 | 3.70 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.07 Other | | 0.07469 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481086 -329.66894 -329.66894 115.24302 -8.5187137 5.6820607 348.56572 -329.66894 0 1481100 -329.66957 -329.66957 -3.2827526 -34.325855 21.811747 2.66585 -329.66957 0 1481200 -329.66965 -329.66965 5.2433908 10.280596 1.9040023 3.5455745 -329.66965 0 1481300 -329.66965 -329.66965 0.10987762 -0.11591747 0.70843407 -0.26288375 -329.66965 0 1481400 -329.66965 -329.66965 0.33646857 0.21741675 0.42058918 0.37139977 -329.66965 0 1481500 -329.66965 -329.66965 0.0083925132 0.0077611363 0.072153439 -0.054737036 -329.66965 0 1481600 -329.66965 -329.66965 0.002973484 0.0080571261 0.0021106345 -0.0012473087 -329.66965 0 1481700 -329.66965 -329.66965 0.0012867213 0.003064203 0.0046740883 -0.0038781274 -329.66965 0 1481775 -329.66965 -329.66965 -0.01542016 -0.018300966 -0.011463341 -0.016496174 -329.66965 0 Loop time of 1.14241 on 1 procs for 689 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 = -329.66893938 -329.669650587 -329.669650587 Force two-norm initial, final = 0.447551 3.54058e-05 Force max component initial, final = 0.432935 2.27334e-05 Final line search alpha, max atom move = 1 2.27334e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94806 | 0.94806 | 0.94806 | 0.0 | 82.99 Neigh | 0.074236 | 0.074236 | 0.074236 | 0.0 | 6.50 Comm | 0.017842 | 0.017842 | 0.017842 | 0.0 | 1.56 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.1014 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1481775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481775 -329.65683 -329.65683 65.285877 11.869355 2.1660827 181.82219 -329.65683 0 1481800 -329.65702 -329.65702 2.8753772 0.054112104 3.5652822 5.0067373 -329.65702 0 1481900 -329.65704 -329.65704 -0.039560684 0.69896105 -1.3612867 0.54364364 -329.65704 0 1482000 -329.65704 -329.65704 -0.0081515515 -0.084145213 0.066349168 -0.0066586093 -329.65704 0 1482100 -329.65704 -329.65704 -0.00094558463 -0.0039604857 0.0027764496 -0.0016527179 -329.65704 0 1482200 -329.65704 -329.65704 6.9368127e-07 1.7099555e-06 3.6806537e-07 3.0229061e-09 -329.65704 0 1482284 -329.65704 -329.65704 -7.9841284e-08 -5.0127535e-08 -8.345451e-08 -1.0594181e-07 -329.65704 0 Loop time of 0.795639 on 1 procs for 509 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 = -329.656830843 -329.657037812 -329.657037812 Force two-norm initial, final = 0.234304 1.79983e-10 Force max component initial, final = 0.225855 1.31598e-10 Final line search alpha, max atom move = 1 1.31598e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73386 | 0.73386 | 0.73386 | 0.0 | 92.24 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 1.43 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 1.51 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.07 Other | | 0.03775 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1482284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482284 -329.65611 -329.65611 3.8736307 2.2187492 -0.55896916 9.9611122 -329.65611 0 1482300 -329.65612 -329.65612 -0.45341725 -0.23722733 -0.10867761 -1.0143468 -329.65612 0 1482400 -329.65612 -329.65612 -0.46607137 -0.68433419 -0.67021775 -0.043662155 -329.65612 0 1482500 -329.65612 -329.65612 -0.2372931 -0.27327295 -0.40272511 -0.035881231 -329.65612 0 1482600 -329.65612 -329.65612 -0.17610246 0.094905632 -0.33995105 -0.28326197 -329.65612 0 1482700 -329.65612 -329.65612 0.10168898 0.24218536 0.37549919 -0.31261761 -329.65612 0 1482800 -329.65612 -329.65612 0.058797592 0.097667526 0.045028675 0.033696576 -329.65612 0 1482900 -329.65612 -329.65612 0.0028233384 0.0049026792 -0.007407253 0.010974589 -329.65612 0 1482924 -329.65612 -329.65612 0.01269086 0.0045378777 0.0089130399 0.024621663 -329.65612 0 Loop time of 0.987947 on 1 procs for 640 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 = -329.656108806 -329.656123155 -329.656123155 Force two-norm initial, final = 0.0203322 3.37385e-05 Force max component initial, final = 0.0123742 3.05862e-05 Final line search alpha, max atom move = 1 3.05862e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83991 | 0.83991 | 0.83991 | 0.0 | 85.02 Neigh | 0.0037901 | 0.0037901 | 0.0037901 | 0.0 | 0.38 Comm | 0.04239 | 0.04239 | 0.04239 | 0.0 | 4.29 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.101 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482924 -329.66676 -329.66676 -56.962189 -11.051074 -2.8245128 -157.01098 -329.66676 0 1483000 -329.66692 -329.66692 0.32133886 -3.7079015 1.4557031 3.216215 -329.66692 0 1483100 -329.66693 -329.66693 0.021009867 0.033350353 0.032494431 -0.0028151832 -329.66693 0 1483200 -329.66693 -329.66693 -0.0057861711 -0.00604039 -0.0032872521 -0.0080308712 -329.66693 0 1483300 -329.66693 -329.66693 0.016587145 0.024499656 0.027211788 -0.0019500084 -329.66693 0 1483400 -329.66693 -329.66693 -1.3200166e-07 -4.6623999e-07 -3.8531744e-07 4.5555246e-07 -329.66693 0 1483500 -329.66693 -329.66693 3.9917986e-08 4.5185526e-08 4.2338842e-08 3.222959e-08 -329.66693 0 1483561 -329.66693 -329.66693 4.5773107e-10 -5.5210604e-10 2.8722396e-09 -9.4694032e-10 -329.66693 0 Loop time of 1.03382 on 1 procs for 637 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 = -329.666764852 -329.666925155 -329.666925155 Force two-norm initial, final = 0.202419 5.42726e-12 Force max component initial, final = 0.195047 3.56782e-12 Final line search alpha, max atom move = 1 3.56782e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83626 | 0.83626 | 0.83626 | 0.0 | 80.89 Neigh | 0.022323 | 0.022323 | 0.022323 | 0.0 | 2.16 Comm | 0.043353 | 0.043353 | 0.043353 | 0.0 | 4.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.06 Other | | 0.1312 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1483561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483561 -329.68842 -329.68842 -103.67829 3.3385969 -5.0176039 -309.35585 -329.68842 0 1483600 -329.689 -329.689 -7.4062765 -15.778661 2.3250846 -8.7652529 -329.689 0 1483700 -329.68902 -329.68902 1.2174798 0.4159369 2.8346934 0.40180909 -329.68902 0 1483800 -329.68902 -329.68902 -0.4218762 0.39390681 -0.85997781 -0.79955759 -329.68902 0 1483900 -329.68902 -329.68902 0.0076102758 -0.062880975 0.1648988 -0.079187002 -329.68902 0 1484000 -329.68902 -329.68902 0.051200713 0.057552666 0.037306185 0.058743288 -329.68902 0 1484100 -329.68902 -329.68902 0.0001067869 -6.9865919e-05 0.00017278805 0.00021743857 -329.68902 0 1484116 -329.68902 -329.68902 3.6871155e-05 2.3831152e-05 5.8544136e-05 2.8238178e-05 -329.68902 0 Loop time of 0.990572 on 1 procs for 555 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 = -329.688416807 -329.68901663 -329.68901663 Force two-norm initial, final = 0.39725 3.28922e-07 Force max component initial, final = 0.384278 7.27151e-08 Final line search alpha, max atom move = 1 7.27151e-08 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80989 | 0.80989 | 0.80989 | 0.0 | 81.76 Neigh | 0.061942 | 0.061942 | 0.061942 | 0.0 | 6.25 Comm | 0.015775 | 0.015775 | 0.015775 | 0.0 | 1.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.06 Other | | 0.1022 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1484116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484116 -329.72041 -329.72041 -141.34784 34.79927 -7.9858482 -450.85693 -329.72041 0 1484200 -329.7217 -329.7217 22.381058 10.642065 30.026977 26.474133 -329.7217 0 1484300 -329.72171 -329.72171 0.021114642 0.11575451 1.3796916 -1.4321022 -329.72171 0 1484400 -329.72171 -329.72171 0.086164128 0.13693042 -0.030195981 0.15175794 -329.72171 0 1484500 -329.72171 -329.72171 0.00036511969 0.0036345263 0.0024647964 -0.0050039636 -329.72171 0 1484600 -329.72171 -329.72171 -1.3024679e-06 -1.607284e-06 -6.040551e-07 -1.6960647e-06 -329.72171 0 1484700 -329.72171 -329.72171 6.4926891e-09 -1.1817835e-08 -5.6660157e-09 3.6961918e-08 -329.72171 0 1484739 -329.72171 -329.72171 1.9219256e-09 -1.3395125e-09 -1.1308218e-09 8.2361111e-09 -329.72171 0 Loop time of 1.00425 on 1 procs for 623 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 = -329.720413318 -329.721706415 -329.721706415 Force two-norm initial, final = 0.580381 1.60407e-11 Force max component initial, final = 0.559996 1.02304e-11 Final line search alpha, max atom move = 1 1.02304e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84464 | 0.84464 | 0.84464 | 0.0 | 84.11 Neigh | 0.035418 | 0.035418 | 0.035418 | 0.0 | 3.53 Comm | 0.015888 | 0.015888 | 0.015888 | 0.0 | 1.58 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.06 Other | | 0.1075 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1484739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484739 -329.7623 -329.7623 -183.57158 54.324277 -13.696095 -591.34292 -329.7623 0 1484800 -329.76453 -329.76453 1.6861439 9.0435526 4.4116279 -8.396749 -329.76453 0 1484900 -329.76457 -329.76457 -1.1478099 -2.3771919 0.15072826 -1.216966 -329.76457 0 1485000 -329.76457 -329.76457 -0.78043337 0.0081422179 -0.92863148 -1.4208108 -329.76457 0 1485100 -329.76457 -329.76457 1.0589941 0.86636826 0.66357786 1.6470363 -329.76457 0 1485200 -329.76457 -329.76457 -0.030202777 -0.070699187 -0.040781054 0.02087191 -329.76457 0 1485300 -329.76457 -329.76457 -0.0071681578 -0.028918582 0.0040337184 0.00338039 -329.76457 0 1485379 -329.76457 -329.76457 0.0041351597 0.0065773657 0.0017535772 0.0040745361 -329.76457 0 Loop time of 1.07799 on 1 procs for 640 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 = -329.762295306 -329.764568342 -329.764568342 Force two-norm initial, final = 0.761953 1.2064e-05 Force max component initial, final = 0.734393 8.16632e-06 Final line search alpha, max atom move = 1 8.16632e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90304 | 0.90304 | 0.90304 | 0.0 | 83.77 Neigh | 0.038012 | 0.038012 | 0.038012 | 0.0 | 3.53 Comm | 0.041465 | 0.041465 | 0.041465 | 0.0 | 3.85 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.06 Other | | 0.09468 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485379 -329.81418 -329.81418 -235.77703 50.618584 -23.682293 -734.26739 -329.81418 0 1485400 -329.81751 -329.81751 -22.555366 -22.665639 -27.946047 -17.054411 -329.81751 0 1485500 -329.81776 -329.81776 1.3085544 -0.20805995 8.1891329 -4.0554097 -329.81776 0 1485600 -329.81777 -329.81777 0.18378796 -1.2663479 1.9327463 -0.11503447 -329.81777 0 1485700 -329.81777 -329.81777 -1.4580882 -3.3348737 -0.42992982 -0.609461 -329.81777 0 1485800 -329.81777 -329.81777 -0.069863865 -0.17198632 -0.082296186 0.044690911 -329.81777 0 1485900 -329.81777 -329.81777 0.045702021 0.14395999 0.045209583 -0.052063512 -329.81777 0 1486000 -329.81777 -329.81777 0.17454079 0.12375746 0.17070334 0.22916156 -329.81777 0 1486100 -329.81777 -329.81777 -0.0037225492 0.0013558306 0.0082539942 -0.020777473 -329.81777 0 1486200 -329.81777 -329.81777 3.6448594e-05 4.5347478e-05 3.2785694e-05 3.1212609e-05 -329.81777 0 1486300 -329.81777 -329.81777 -2.43867e-06 -2.7806455e-06 -2.5548758e-06 -1.9804886e-06 -329.81777 0 1486371 -329.81777 -329.81777 -3.0770081e-08 -3.4207367e-08 -2.5935718e-08 -3.2167159e-08 -329.81777 0 Loop time of 1.71116 on 1 procs for 992 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 = -329.814183733 -329.81777032 -329.81777032 Force two-norm initial, final = 0.944361 7.58444e-11 Force max component initial, final = 0.911736 4.24607e-11 Final line search alpha, max atom move = 1 4.24607e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 85.62 Neigh | 0.092328 | 0.092328 | 0.092328 | 0.0 | 5.40 Comm | 0.027086 | 0.027086 | 0.027086 | 0.0 | 1.58 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.06 Other | | 0.1253 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486371 -329.87665 -329.87665 -292.17611 32.564058 -36.512634 -872.57975 -329.87665 0 1486400 -329.88157 -329.88157 36.381662 25.591976 -69.013353 152.56636 -329.88157 0 1486500 -329.88185 -329.88185 5.5894116 -2.1389666 5.6562361 13.250965 -329.88185 0 1486600 -329.88185 -329.88185 -0.6333777 -0.82341189 -0.84984693 -0.22687427 -329.88185 0 1486700 -329.88185 -329.88185 0.06626696 0.10736041 0.14865258 -0.057212118 -329.88185 0 1486800 -329.88185 -329.88185 -0.33397464 -0.15020674 -0.70131701 -0.15040017 -329.88185 0 1486900 -329.88185 -329.88185 -0.024396054 -0.10592021 0.085236185 -0.052504137 -329.88185 0 1487000 -329.88185 -329.88185 -0.00068437756 -0.00034948666 -0.0035344232 0.0018307771 -329.88185 0 1487100 -329.88185 -329.88185 -0.00042921571 -0.00083081715 6.1185938e-06 -0.00046294859 -329.88185 0 1487200 -329.88185 -329.88185 -4.9238607e-08 -8.1367119e-08 -1.3496469e-08 -5.2852233e-08 -329.88185 0 1487295 -329.88185 -329.88185 4.350668e-08 1.2130095e-07 2.0779852e-08 -1.1560761e-08 -329.88185 0 Loop time of 1.55222 on 1 procs for 924 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 = -329.876653986 -329.881849032 -329.881849032 Force two-norm initial, final = 1.12059 1.60322e-10 Force max component initial, final = 1.08324 1.50523e-10 Final line search alpha, max atom move = 1 1.50523e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2427 | 1.2427 | 1.2427 | 0.0 | 80.06 Neigh | 0.056072 | 0.056072 | 0.056072 | 0.0 | 3.61 Comm | 0.048195 | 0.048195 | 0.048195 | 0.0 | 3.10 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.2041 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 73 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 : 1487295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487295 -329.94996 -329.94996 -338.38116 18.490037 -46.104936 -987.52858 -329.94996 0 1487300 -329.95496 -329.95496 -179.79954 -669.80978 -141.03114 271.4423 -329.95496 0 1487400 -329.95681 -329.95681 -4.3061932 -18.144677 -4.0025389 9.2286359 -329.95681 0 1487500 -329.95683 -329.95683 0.36992487 1.4202417 1.6714166 -1.9818837 -329.95683 0 1487600 -329.95683 -329.95683 2.6597711 2.1537324 3.4860066 2.3395743 -329.95683 0 1487700 -329.95683 -329.95683 0.0048949247 -0.062802935 -0.21599222 0.29347993 -329.95683 0 1487800 -329.95683 -329.95683 0.00011008077 0.0022239429 -0.0004620331 -0.0014316675 -329.95683 0 1487892 -329.95683 -329.95683 -0.00018356637 -0.002218876 0.0022693065 -0.0006011296 -329.95683 0 Loop time of 1.08043 on 1 procs for 597 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.94996185 -329.956826865 -329.956826865 Force two-norm initial, final = 1.26816 4.5662e-06 Force max component initial, final = 1.22559 2.81551e-06 Final line search alpha, max atom move = 1 2.81551e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83146 | 0.83146 | 0.83146 | 0.0 | 76.96 Neigh | 0.098524 | 0.098524 | 0.098524 | 0.0 | 9.12 Comm | 0.030253 | 0.030253 | 0.030253 | 0.0 | 2.80 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.06 Other | | 0.1194 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 105 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 : 1487892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487892 -330.03274 -330.03274 -363.3382 15.805317 -47.286965 -1058.533 -330.03274 0 1487900 -330.03919 -330.03919 20.096337 67.072842 19.519868 -26.303699 -330.03919 0 1488000 -330.04095 -330.04095 -2.6726596 -5.872827 -2.8360358 0.69088409 -330.04095 0 1488100 -330.04098 -330.04098 0.76277427 3.5251857 -1.7985712 0.56170835 -330.04098 0 1488200 -330.04098 -330.04098 0.3079865 0.24958345 0.16158719 0.51278887 -330.04098 0 1488300 -330.04098 -330.04098 -0.21671332 -0.62104965 0.092556658 -0.12164698 -330.04098 0 1488400 -330.04098 -330.04098 -0.0044899891 -0.0038325777 -0.0026421434 -0.0069952463 -330.04098 0 1488457 -330.04098 -330.04098 0.0014918545 0.0017580823 0.0024174188 0.00030006253 -330.04098 0 Loop time of 0.995877 on 1 procs for 565 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 = -330.032738265 -330.040976886 -330.040976886 Force two-norm initial, final = 1.36052 3.73217e-06 Force max component initial, final = 1.31329 2.9983e-06 Final line search alpha, max atom move = 1 2.9983e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75505 | 0.75505 | 0.75505 | 0.0 | 75.82 Neigh | 0.13778 | 0.13778 | 0.13778 | 0.0 | 13.83 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 1.70 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.08548 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 120 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 : 1488457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488457 -330.12134 -330.12134 -371.37256 7.3619666 -42.255107 -1079.2245 -330.12134 0 1488500 -330.13004 -330.13004 33.471753 89.941658 11.580494 -1.1068922 -330.13004 0 1488600 -330.13041 -330.13041 1.018594 4.8223121 4.3120354 -6.0785654 -330.13041 0 1488700 -330.13042 -330.13042 -1.0188274 -2.4217602 -0.088490653 -0.54623142 -330.13042 0 1488800 -330.13042 -330.13042 -0.51716646 -0.3760542 -1.4877392 0.31229398 -330.13042 0 1488900 -330.13042 -330.13042 0.18180663 0.21376952 0.17659725 0.15505312 -330.13042 0 1489000 -330.13042 -330.13042 0.0036639545 -0.0025096073 0.024775371 -0.0112739 -330.13042 0 1489100 -330.13042 -330.13042 0.0013877305 0.00070629941 0.0018368877 0.0016200044 -330.13042 0 1489200 -330.13042 -330.13042 -0.0011975527 -0.0011884813 -0.0011988886 -0.0012052883 -330.13042 0 1489213 -330.13042 -330.13042 1.4738361e-05 -0.00028082782 9.5661534e-05 0.00022938136 -330.13042 0 Loop time of 1.39946 on 1 procs for 756 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 = -330.121337991 -330.130423013 -330.130423013 Force two-norm initial, final = 1.38901 4.6657e-07 Force max component initial, final = 1.33852 3.48102e-07 Final line search alpha, max atom move = 1 3.48102e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 79.14 Neigh | 0.10966 | 0.10966 | 0.10966 | 0.0 | 7.84 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 4.27 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.1214 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 140 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 : 1489213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489213 -330.21045 -330.21045 -369.51655 -23.015875 -34.105598 -1051.4282 -330.21045 0 1489300 -330.21966 -330.21966 -3.4991561 -6.0748026 -4.9629697 0.54030412 -330.21966 0 1489400 -330.21971 -330.21971 0.54197628 -3.864866 1.3560313 4.1347635 -330.21971 0 1489500 -330.21971 -330.21971 -0.92516087 -0.82530353 -0.32397092 -1.6262082 -330.21971 0 1489600 -330.21971 -330.21971 0.11706416 -0.28156811 0.65547938 -0.02271879 -330.21971 0 1489700 -330.21972 -330.21972 -0.0028101699 0.076661758 0.13777163 -0.22286389 -330.21972 0 1489800 -330.21972 -330.21972 -1.7589341e-05 0.00050997555 -0.0016733623 0.0011106187 -330.21972 0 1489900 -330.21972 -330.21972 -7.6222857e-06 5.4717614e-05 -1.4695202e-05 -6.2889269e-05 -330.21972 0 1490000 -330.21972 -330.21972 -2.3399594e-08 -2.3874991e-08 -1.0588421e-08 -3.573537e-08 -330.21972 0 1490100 -330.21972 -330.21972 -2.7417596e-08 -2.8767949e-08 -3.3129787e-08 -2.0355053e-08 -330.21972 0 1490174 -330.21972 -330.21972 -1.7445971e-09 7.0633162e-09 -5.9171272e-09 -6.3799801e-09 -330.21972 0 Loop time of 1.59079 on 1 procs for 961 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 = -330.21045083 -330.219715085 -330.219715085 Force two-norm initial, final = 1.35571 1.5046e-11 Force max component initial, final = 1.30362 8.7526e-12 Final line search alpha, max atom move = 1 8.7526e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 83.18 Neigh | 0.077484 | 0.077484 | 0.077484 | 0.0 | 4.87 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 2.59 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.016651 | 0.016651 | 0.016651 | 0.0 | 1.05 Other | | 0.1321 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1490174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490174 -330.29373 -330.29373 -351.99454 -69.857741 -19.909713 -966.21616 -330.29373 0 1490200 -330.30172 -330.30172 18.689718 93.461204 -63.674083 26.282033 -330.30172 0 1490300 -330.30222 -330.30222 -11.937549 -6.2072808 -16.13012 -13.475247 -330.30222 0 1490400 -330.30224 -330.30224 -0.47516991 0.047658134 -0.99690406 -0.4762638 -330.30224 0 1490500 -330.30224 -330.30224 0.27398509 1.4996888 -0.21595291 -0.46178059 -330.30224 0 1490600 -330.30224 -330.30224 -0.039353415 -0.038378561 0.024138904 -0.10382059 -330.30224 0 1490700 -330.30224 -330.30224 0.0014991346 0.0022356813 0.0010388307 0.0012228918 -330.30224 0 1490800 -330.30224 -330.30224 -2.609048e-06 -5.1762355e-06 -5.9486928e-06 3.2977844e-06 -330.30224 0 1490900 -330.30224 -330.30224 -4.0388375e-08 -5.5781375e-08 -4.6465504e-08 -1.8918247e-08 -330.30224 0 1490972 -330.30224 -330.30224 -2.2140351e-09 -3.8788691e-09 -7.2381444e-09 4.4749083e-09 -330.30224 0 Loop time of 1.37944 on 1 procs for 798 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 = -330.293734921 -330.302239909 -330.302239909 Force two-norm initial, final = 1.25025 2.20326e-11 Force max component initial, final = 1.19759 8.96852e-12 Final line search alpha, max atom move = 1 8.96852e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 78.17 Neigh | 0.11909 | 0.11909 | 0.11909 | 0.0 | 8.63 Comm | 0.047266 | 0.047266 | 0.047266 | 0.0 | 3.43 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.1338 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1490972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490972 -330.36381 -330.36381 -300.39763 -111.98646 7.484513 -796.69093 -330.36381 0 1491000 -330.36984 -330.36984 49.3585 29.449628 71.319286 47.306586 -330.36984 0 1491100 -330.37025 -330.37025 -0.89002261 0.19999738 -0.43087863 -2.4391866 -330.37025 0 1491200 -330.37026 -330.37026 -0.058188163 -0.042540638 -0.03504314 -0.09698071 -330.37026 0 1491300 -330.37026 -330.37026 -0.096009294 -0.079891492 -0.14499109 -0.063145299 -330.37026 0 1491400 -330.37026 -330.37026 0.032777964 0.17094101 -0.028853087 -0.043754033 -330.37026 0 1491500 -330.37026 -330.37026 0.11318383 0.14514752 0.081025411 0.11337855 -330.37026 0 1491528 -330.37026 -330.37026 0.01268483 0.0042164734 0.014435871 0.019402145 -330.37026 0 Loop time of 0.989082 on 1 procs for 556 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 = -330.363810277 -330.370261408 -330.370261408 Force two-norm initial, final = 1.03913 3.19443e-05 Force max component initial, final = 0.987174 2.40462e-05 Final line search alpha, max atom move = 1 2.40462e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76938 | 0.76938 | 0.76938 | 0.0 | 77.79 Neigh | 0.057929 | 0.057929 | 0.057929 | 0.0 | 5.86 Comm | 0.063822 | 0.063822 | 0.063822 | 0.0 | 6.45 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.06 Other | | 0.09724 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1491528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491528 -330.41291 -330.41291 -196.66174 -127.20694 49.748052 -512.52632 -330.41291 0 1491600 -330.41598 -330.41598 -19.472798 -0.68021303 -48.030739 -9.7074417 -330.41598 0 1491700 -330.41606 -330.41606 0.24268358 0.062451386 -0.8195423 1.4851417 -330.41606 0 1491800 -330.41606 -330.41606 -0.026857498 -1.485259 1.0934741 0.31121242 -330.41606 0 1491900 -330.41606 -330.41606 -0.073015613 -0.060262145 -0.18331862 0.024533923 -330.41606 0 1492000 -330.41606 -330.41606 0.11556791 0.1083201 0.14042626 0.097957383 -330.41606 0 1492100 -330.41606 -330.41606 -0.012674368 -0.027309821 0.043742997 -0.054456279 -330.41606 0 1492200 -330.41606 -330.41606 -0.0033756397 -0.015079428 7.6914834e-05 0.004875594 -330.41606 0 1492283 -330.41606 -330.41606 0.00011821523 0.00013654965 0.00015020333 6.7892719e-05 -330.41606 0 Loop time of 1.26747 on 1 procs for 755 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412905054 -330.41605906 -330.41605906 Force two-norm initial, final = 0.685421 5.132e-07 Force max component initial, final = 0.634898 1.86005e-07 Final line search alpha, max atom move = 1 1.86005e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 81.33 Neigh | 0.079134 | 0.079134 | 0.079134 | 0.0 | 6.24 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 1.61 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.1362 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1492283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492283 -330.4355 -330.4355 -51.082665 -114.3299 101.71787 -140.63597 -330.4355 0 1492300 -330.43586 -330.43586 -3.7093857 -1.9432678 -17.076644 7.8917551 -330.43586 0 1492400 -330.43592 -330.43592 -0.12584935 -2.9983272 -2.309696 4.9304751 -330.43592 0 1492500 -330.43593 -330.43593 3.5114879 5.4987387 5.2451473 -0.20942241 -330.43593 0 1492600 -330.43593 -330.43593 0.037148495 -0.15829078 -0.16240552 0.43214179 -330.43593 0 1492700 -330.43593 -330.43593 0.54185738 0.79712066 0.61535712 0.21309436 -330.43593 0 1492800 -330.43593 -330.43593 0.035356928 0.010561392 -0.012487005 0.1079964 -330.43593 0 1492900 -330.43593 -330.43593 0.033497393 0.052779905 -0.0074236147 0.055135889 -330.43593 0 1493000 -330.43593 -330.43593 -0.10359736 -0.17986997 -0.13929841 0.0083762978 -330.43593 0 1493096 -330.43593 -330.43593 0.00040181347 0.0001745734 2.328972e-05 0.0010075773 -330.43593 0 Loop time of 1.40003 on 1 procs for 813 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.435504606 -330.43593006 -330.43593006 Force two-norm initial, final = 0.266798 2.47712e-06 Force max component initial, final = 0.174181 1.24797e-06 Final line search alpha, max atom move = 1 1.24797e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 81.89 Neigh | 0.064318 | 0.064318 | 0.064318 | 0.0 | 4.59 Comm | 0.065656 | 0.065656 | 0.065656 | 0.0 | 4.69 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1225 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493096 -330.43007 -330.43007 107.97861 -107.0235 168.18298 262.77635 -330.43007 0 1493100 -330.43019 -330.43019 -78.425842 -157.78401 -160.56238 83.068862 -330.43019 0 1493200 -330.43076 -330.43076 -10.904283 -7.6193317 1.1581152 -26.251634 -330.43076 0 1493300 -330.43076 -330.43076 0.22724919 0.29609571 -0.025635898 0.41128775 -330.43076 0 1493400 -330.43076 -330.43076 0.28338346 -0.22831448 0.39988218 0.67858269 -330.43076 0 1493500 -330.43076 -330.43076 -0.005477284 -0.012159542 -0.020355209 0.016082899 -330.43076 0 1493600 -330.43076 -330.43076 2.9629596e-06 1.6335943e-05 -9.8437302e-07 -6.462691e-06 -330.43076 0 1493685 -330.43076 -330.43076 2.4937036e-09 -1.0294396e-07 -2.2608336e-08 1.3303341e-07 -330.43076 0 Loop time of 0.943232 on 1 procs for 589 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 = -330.430074684 -330.430762835 -330.430762835 Force two-norm initial, final = 0.420766 7.86293e-10 Force max component initial, final = 0.325438 1.91551e-10 Final line search alpha, max atom move = 1 1.91551e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79552 | 0.79552 | 0.79552 | 0.0 | 84.34 Neigh | 0.034248 | 0.034248 | 0.034248 | 0.0 | 3.63 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 1.57 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.07 Other | | 0.09782 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1493685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493685 -330.40203 -330.40203 199.90423 -127.93979 206.23668 521.4158 -330.40203 0 1493700 -330.40404 -330.40404 -152.66056 -114.07021 -91.917361 -251.99411 -330.40404 0 1493800 -330.40425 -330.40425 -3.0483334 3.6389516 -1.8229678 -10.960984 -330.40425 0 1493900 -330.40425 -330.40425 -1.2336552 -2.6979942 -1.4872481 0.48427669 -330.40425 0 1494000 -330.40425 -330.40425 -0.036378315 -0.038403778 -0.063601882 -0.0071292861 -330.40425 0 1494100 -330.40425 -330.40425 0.0029592411 0.036421628 -0.12835185 0.10080794 -330.40425 0 1494200 -330.40425 -330.40425 -0.00011755336 2.237599e-05 0.00052240501 -0.00089744107 -330.40425 0 1494204 -330.40425 -330.40425 -6.939653e-06 -5.5278796e-05 -9.9064482e-05 0.00013352432 -330.40425 0 Loop time of 0.885202 on 1 procs for 519 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 = -330.402027535 -330.404254108 -330.404254108 Force two-norm initial, final = 0.737792 2.48317e-07 Force max component initial, final = 0.645804 1.65356e-07 Final line search alpha, max atom move = 1 1.65356e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71823 | 0.71823 | 0.71823 | 0.0 | 81.14 Neigh | 0.042253 | 0.042253 | 0.042253 | 0.0 | 4.77 Comm | 0.070677 | 0.070677 | 0.070677 | 0.0 | 7.98 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.06 Other | | 0.0534 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1494204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494204 -330.35996 -330.35996 235.16427 -149.68539 213.04272 642.13547 -330.35996 0 1494300 -330.36313 -330.36313 -2.8271331 -5.1949466 -9.4045229 6.1180702 -330.36313 0 1494400 -330.36315 -330.36315 -0.7943112 -0.14367498 -0.81404602 -1.4252126 -330.36315 0 1494500 -330.36315 -330.36315 -0.47158893 -0.25588371 -0.12564674 -1.0332363 -330.36315 0 1494600 -330.36315 -330.36315 0.041501609 -0.12393252 0.13742806 0.11100928 -330.36315 0 1494700 -330.36315 -330.36315 -0.028931708 -0.1530349 0.026861098 0.039378679 -330.36315 0 1494800 -330.36315 -330.36315 -0.015133572 -0.0009709628 -0.013872747 -0.030557006 -330.36315 0 1494900 -330.36315 -330.36315 -0.057502034 -0.039629947 -0.095315339 -0.037560814 -330.36315 0 1495000 -330.36315 -330.36315 -0.011287768 -0.0099557768 -0.012193411 -0.011714115 -330.36315 0 1495100 -330.36315 -330.36315 -6.3474731e-05 -6.8834204e-05 -6.5308531e-05 -5.6281459e-05 -330.36315 0 1495200 -330.36315 -330.36315 1.9640122e-06 1.7943874e-06 2.3143076e-06 1.7833416e-06 -330.36315 0 1495210 -330.36315 -330.36315 6.046602e-08 2.561626e-06 -1.8879016e-06 -4.9232633e-07 -330.36315 0 Loop time of 1.37616 on 1 procs for 1006 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 = -330.359959953 -330.363151748 -330.363151748 Force two-norm initial, final = 0.890199 4.0233e-09 Force max component initial, final = 0.795432 3.17463e-09 Final line search alpha, max atom move = 1 3.17463e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 88.28 Neigh | 0.046529 | 0.046529 | 0.046529 | 0.0 | 3.38 Comm | 0.025144 | 0.025144 | 0.025144 | 0.0 | 1.83 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.07 Other | | 0.08838 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495210 -330.40545 -330.40545 -183.00027 -36.442747 0.85858724 -513.41664 -330.40545 0 1495300 -330.40782 -330.40782 -10.491738 -3.9974112 -14.060128 -13.417675 -330.40782 0 1495400 -330.40783 -330.40783 -0.038376391 0.0031386579 -0.23934315 0.12107532 -330.40783 0 1495500 -330.40783 -330.40783 0.19377113 0.3232214 0.12773416 0.13035782 -330.40783 0 1495600 -330.40783 -330.40783 0.003315921 0.010425605 0.0042194134 -0.0046972553 -330.40783 0 1495684 -330.40783 -330.40783 -0.015713649 -0.014981093 -0.012581522 -0.019578332 -330.40783 0 Loop time of 0.784605 on 1 procs for 474 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 = -330.405453293 -330.40782782 -330.40782782 Force two-norm initial, final = 0.665267 3.44061e-05 Force max component initial, final = 0.636083 2.42597e-05 Final line search alpha, max atom move = 1 2.42597e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64815 | 0.64815 | 0.64815 | 0.0 | 82.61 Neigh | 0.037181 | 0.037181 | 0.037181 | 0.0 | 4.74 Comm | 0.028556 | 0.028556 | 0.028556 | 0.0 | 3.64 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.07 Other | | 0.07014 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1495684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495684 -330.36044 -330.36044 221.13685 -171.37997 221.5663 613.22422 -330.36044 0 1495700 -330.36313 -330.36313 -117.30579 -28.391438 -163.9065 -159.61942 -330.36313 0 1495800 -330.36336 -330.36336 0.49765376 1.6190647 3.8682322 -3.9943356 -330.36336 0 1495900 -330.36337 -330.36337 0.27308154 0.19397826 0.037100593 0.58816578 -330.36337 0 1496000 -330.36337 -330.36337 0.045576117 0.049652826 0.043118176 0.04395735 -330.36337 0 1496100 -330.36337 -330.36337 -0.0073883086 -0.018213383 -0.011014058 0.0070625151 -330.36337 0 1496136 -330.36337 -330.36337 -3.2093574e-05 0.00010641369 7.7256793e-05 -0.0002799512 -330.36337 0 Loop time of 0.819591 on 1 procs for 452 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360442761 -330.363372565 -330.363372565 Force two-norm initial, final = 0.865269 5.26272e-07 Force max component initial, final = 0.759633 3.46735e-07 Final line search alpha, max atom move = 1 3.46735e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64315 | 0.64315 | 0.64315 | 0.0 | 78.47 Neigh | 0.045366 | 0.045366 | 0.045366 | 0.0 | 5.54 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 1.60 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.06 Other | | 0.1174 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496136 -330.31281 -330.31281 213.83179 -160.13272 198.80908 602.81902 -330.31281 0 1496200 -330.31552 -330.31552 -0.43593583 -2.1350072 -1.372448 2.1996477 -330.31552 0 1496300 -330.31556 -330.31556 0.25712077 -0.63057187 0.75029186 0.65164234 -330.31556 0 1496400 -330.31556 -330.31556 0.44516301 0.20998272 -0.064009315 1.1895156 -330.31556 0 1496500 -330.31556 -330.31556 0.4172966 0.084903492 0.97879922 0.18818708 -330.31556 0 1496600 -330.31556 -330.31556 0.093633741 0.088618435 0.0414492 0.15083359 -330.31556 0 1496700 -330.31556 -330.31556 0.028722893 0.041354244 -0.032140678 0.076955112 -330.31556 0 1496785 -330.31556 -330.31556 -0.011699322 -0.034835654 -0.022163509 0.021901197 -330.31556 0 Loop time of 1.00746 on 1 procs for 649 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 = -330.312811888 -330.315559529 -330.315559529 Force two-norm initial, final = 0.840659 8.45245e-05 Force max component initial, final = 0.746851 4.31762e-05 Final line search alpha, max atom move = 1 4.31762e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79234 | 0.79234 | 0.79234 | 0.0 | 78.65 Neigh | 0.030503 | 0.030503 | 0.030503 | 0.0 | 3.03 Comm | 0.015328 | 0.015328 | 0.015328 | 0.0 | 1.52 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.06 Other | | 0.1685 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1496785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496785 -330.26722 -330.26722 196.62843 -126.29377 169.62698 546.55209 -330.26722 0 1496800 -330.26922 -330.26922 118.34958 150.28617 69.960905 134.80166 -330.26922 0 1496900 -330.26943 -330.26943 2.9837658 4.5674617 9.5755812 -5.1917454 -330.26943 0 1497000 -330.26943 -330.26943 -0.54974912 -1.053131 0.86470441 -1.4608208 -330.26943 0 1497100 -330.26943 -330.26943 0.069829398 0.18491279 -0.31757156 0.34214697 -330.26943 0 1497200 -330.26943 -330.26943 -0.18834959 -0.38310278 0.078021142 -0.25996712 -330.26943 0 1497275 -330.26943 -330.26943 2.1029885e-05 -0.00073460224 0.0013943442 -0.00059665235 -330.26943 0 Loop time of 0.839839 on 1 procs for 490 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 = -330.267215854 -330.269432813 -330.269432813 Force two-norm initial, final = 0.753055 5.37201e-06 Force max component initial, final = 0.677236 1.72784e-06 Final line search alpha, max atom move = 1 1.72784e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68619 | 0.68619 | 0.68619 | 0.0 | 81.70 Neigh | 0.04188 | 0.04188 | 0.04188 | 0.0 | 4.99 Comm | 0.029273 | 0.029273 | 0.029273 | 0.0 | 3.49 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.08185 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1497275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497275 -330.22744 -330.22744 173.69963 -74.299282 136.88759 458.51058 -330.22744 0 1497300 -330.22892 -330.22892 9.2644717 12.742281 11.485116 3.5660182 -330.22892 0 1497400 -330.22899 -330.22899 -0.69592356 -2.5309165 -1.4171337 1.8602796 -330.22899 0 1497500 -330.22899 -330.22899 -0.028083833 0.022812612 -0.27007764 0.16301353 -330.22899 0 1497600 -330.22899 -330.22899 0.036080665 -0.10231559 0.095843946 0.11471364 -330.22899 0 1497700 -330.22899 -330.22899 -0.0027361926 -0.0021702049 -0.0031361544 -0.0029022184 -330.22899 0 1497800 -330.22899 -330.22899 -0.00016739137 -0.00010774283 -0.00032455471 -6.9876583e-05 -330.22899 0 1497900 -330.22899 -330.22899 -1.936133e-07 -4.0057654e-07 1.3776397e-07 -3.1802732e-07 -330.22899 0 1497968 -330.22899 -330.22899 3.117226e-09 3.3153472e-09 1.1522277e-08 -5.4859462e-09 -330.22899 0 Loop time of 1.17038 on 1 procs for 693 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 = -330.227442882 -330.228994575 -330.228994575 Force two-norm initial, final = 0.622935 2.15935e-11 Force max component initial, final = 0.56822 1.42805e-11 Final line search alpha, max atom move = 1 1.42805e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89112 | 0.89112 | 0.89112 | 0.0 | 76.14 Neigh | 0.040745 | 0.040745 | 0.040745 | 0.0 | 3.48 Comm | 0.081746 | 0.081746 | 0.081746 | 0.0 | 6.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.06 Other | | 0.1559 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1497968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497968 -330.19629 -330.19629 141.54125 -22.675515 100.31026 346.98899 -330.19629 0 1498000 -330.19715 -330.19715 -21.959672 -28.338086 -13.047529 -24.493402 -330.19715 0 1498100 -330.19718 -330.19718 -1.4345219 -0.10661229 -3.3123988 -0.88455462 -330.19718 0 1498200 -330.19719 -330.19719 -0.077205541 -1.046439 0.34262754 0.4721948 -330.19719 0 1498300 -330.19719 -330.19719 0.15981919 -0.017047906 -0.046972389 0.54347785 -330.19719 0 1498400 -330.19719 -330.19719 -0.016351696 -0.087021275 -0.0382516 0.076217788 -330.19719 0 1498500 -330.19719 -330.19719 -0.0013923966 0.0061558998 -0.0032509785 -0.0070821112 -330.19719 0 1498600 -330.19719 -330.19719 -0.0013783339 -0.0013988689 -0.0015966252 -0.0011395078 -330.19719 0 1498700 -330.19719 -330.19719 -1.212863e-07 1.5841743e-06 6.9815798e-07 -2.6461912e-06 -330.19719 0 1498756 -330.19719 -330.19719 1.6755187e-09 -4.6590202e-09 2.7355844e-09 6.9499918e-09 -330.19719 0 Loop time of 1.35335 on 1 procs for 788 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 = -330.196289772 -330.19718669 -330.19718669 Force two-norm initial, final = 0.466166 9.2309e-11 Force max component initial, final = 0.430068 1.7512e-11 Final line search alpha, max atom move = 1 1.7512e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2036 | 1.2036 | 1.2036 | 0.0 | 88.93 Neigh | 0.038373 | 0.038373 | 0.038373 | 0.0 | 2.84 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 1.53 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.06 Other | | 0.08968 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1498756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498756 -330.17549 -330.17549 95.232654 7.9263912 60.322759 217.44881 -330.17549 0 1498800 -330.17585 -330.17585 -7.6637579 4.8429619 -3.5248597 -24.309376 -330.17585 0 1498900 -330.17586 -330.17586 -1.0284088 -1.3428513 0.54654541 -2.2889205 -330.17586 0 1499000 -330.17586 -330.17586 0.40013196 0.41886421 0.58028196 0.20124972 -330.17586 0 1499100 -330.17586 -330.17586 -0.054686623 0.096898636 0.012898289 -0.27385679 -330.17586 0 1499200 -330.17586 -330.17586 -0.00073857999 0.003985569 -0.004806018 -0.001395291 -330.17586 0 1499300 -330.17586 -330.17586 0.00017453108 2.3794089e-05 0.0003050264 0.00019477273 -330.17586 0 1499400 -330.17586 -330.17586 1.0386983e-06 -3.7476659e-05 1.550553e-06 3.9042201e-05 -330.17586 0 1499500 -330.17586 -330.17586 6.050104e-07 1.7686101e-07 4.3820032e-07 1.1999699e-06 -330.17586 0 1499576 -330.17586 -330.17586 -1.0853135e-09 2.8089066e-10 -3.8031069e-09 2.6627575e-10 -330.17586 0 Loop time of 1.35004 on 1 procs for 820 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 = -330.175492939 -330.175859193 -330.175859193 Force two-norm initial, final = 0.291348 1.07808e-11 Force max component initial, final = 0.269541 4.71457e-12 Final line search alpha, max atom move = 1 4.71457e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1032 | 1.1032 | 1.1032 | 0.0 | 81.71 Neigh | 0.019996 | 0.019996 | 0.019996 | 0.0 | 1.48 Comm | 0.07255 | 0.07255 | 0.07255 | 0.0 | 5.37 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Other | | 0.1533 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1499576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499576 -330.16589 -330.16589 33.673778 6.5774253 18.824311 75.619598 -330.16589 0 1499600 -330.16594 -330.16594 8.6038337 5.8128927 13.089183 6.9094252 -330.16594 0 1499700 -330.16595 -330.16595 -0.42328095 -1.603064 0.29489257 0.03832857 -330.16595 0 1499800 -330.16595 -330.16595 -0.081359056 -0.15838115 -0.013047049 -0.072648968 -330.16595 0 1499900 -330.16595 -330.16595 -0.098520479 -0.014629348 -0.27846489 -0.0024672012 -330.16595 0 1500000 -330.16595 -330.16595 -0.034610225 -0.094813965 -0.027679362 0.018662652 -330.16595 0 1500064 -330.16595 -330.16595 -0.002768351 -0.0031632447 -0.0027323229 -0.0024094854 -330.16595 0 Loop time of 0.784473 on 1 procs for 488 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165887999 -330.165945902 -330.165945902 Force two-norm initial, final = 0.102175 6.56537e-06 Force max component initial, final = 0.0937422 3.92142e-06 Final line search alpha, max atom move = 1 3.92142e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70207 | 0.70207 | 0.70207 | 0.0 | 89.50 Neigh | 0.01135 | 0.01135 | 0.01135 | 0.0 | 1.45 Comm | 0.011649 | 0.011649 | 0.011649 | 0.0 | 1.48 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.07 Other | | 0.05879 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500064 -330.1677 -330.1677 -35.737079 -14.849662 -22.567057 -69.794518 -330.1677 0 1500100 -330.16775 -330.16775 -6.9423652 1.3865274 -10.192337 -12.021286 -330.16775 0 1500200 -330.16775 -330.16775 -0.50323891 -1.1916642 0.50048939 -0.81854196 -330.16775 0 1500300 -330.16775 -330.16775 -0.030427267 -0.075125629 0.0010305823 -0.017186753 -330.16775 0 1500400 -330.16775 -330.16775 -0.0557702 -0.14940063 0.072054922 -0.089964891 -330.16775 0 1500500 -330.16775 -330.16775 4.6909119e-05 -0.01655125 -0.0019138679 0.018605845 -330.16775 0 1500600 -330.16775 -330.16775 -0.00010747049 -0.0009971382 -0.00085133209 0.0015260588 -330.16775 0 1500700 -330.16775 -330.16775 1.2771682e-05 7.1533722e-05 5.5031209e-05 -8.8249884e-05 -330.16775 0 1500800 -330.16775 -330.16775 0.00034769167 0.00034142636 0.00033187004 0.00036977861 -330.16775 0 1500900 -330.16775 -330.16775 8.8568819e-08 -8.6842903e-08 -5.4942338e-09 3.5804359e-07 -330.16775 0 1500906 -330.16775 -330.16775 7.1069253e-09 1.053729e-08 1.957341e-08 -8.7899238e-09 -330.16775 0 Loop time of 1.44737 on 1 procs for 842 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 = -330.167704841 -330.167749966 -330.167749966 Force two-norm initial, final = 0.0967532 8.9597e-11 Force max component initial, final = 0.0865235 2.4668e-11 Final line search alpha, max atom move = 1 2.4668e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 86.45 Neigh | 0.014176 | 0.014176 | 0.014176 | 0.0 | 0.98 Comm | 0.021067 | 0.021067 | 0.021067 | 0.0 | 1.46 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1599 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1500906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500906 -330.18082 -330.18082 -96.95788 -21.589535 -62.328891 -206.95521 -330.18082 0 1501000 -330.18114 -330.18114 -0.64381092 -1.291207 -1.1304503 0.49022461 -330.18114 0 1501100 -330.18115 -330.18115 0.45930892 0.78302939 -0.21379043 0.80868781 -330.18115 0 1501200 -330.18115 -330.18115 0.22466116 0.17354849 0.11438408 0.38605091 -330.18115 0 1501300 -330.18115 -330.18115 0.032299877 0.032919325 0.017281893 0.046698413 -330.18115 0 1501400 -330.18115 -330.18115 0.023949602 0.024903659 0.042347888 0.0045972593 -330.18115 0 1501500 -330.18115 -330.18115 0.0087524626 0.02295162 0.013569777 -0.010264009 -330.18115 0 1501600 -330.18115 -330.18115 0.017352682 0.031219276 0.017529701 0.0033090684 -330.18115 0 1501688 -330.18115 -330.18115 4.5664217e-05 -0.0049846337 0.0038036733 0.0013179531 -330.18115 0 Loop time of 1.31953 on 1 procs for 782 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 = -330.180817871 -330.181146291 -330.181146291 Force two-norm initial, final = 0.279213 8.51982e-06 Force max component initial, final = 0.256552 6.17873e-06 Final line search alpha, max atom move = 1 6.17873e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 86.26 Neigh | 0.03698 | 0.03698 | 0.03698 | 0.0 | 2.80 Comm | 0.019794 | 0.019794 | 0.019794 | 0.0 | 1.50 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1236 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501688 -330.20464 -330.20464 -142.41265 1.6707107 -99.317859 -329.59079 -330.20464 0 1501700 -330.20537 -330.20537 -22.930855 38.299722 -58.815569 -48.276717 -330.20537 0 1501800 -330.20547 -330.20547 -11.027177 -6.5636779 -14.198275 -12.319578 -330.20547 0 1501900 -330.20548 -330.20548 1.1282338 1.109002 1.5381654 0.73753401 -330.20548 0 1502000 -330.20548 -330.20548 0.17680727 0.24855551 0.14339014 0.13847617 -330.20548 0 1502100 -330.20548 -330.20548 0.078288695 0.12299004 0.1096016 0.0022744451 -330.20548 0 1502200 -330.20548 -330.20548 -0.00064831126 0.0090827379 0.0021876044 -0.013215276 -330.20548 0 1502300 -330.20548 -330.20548 1.74706e-05 2.4785426e-06 2.3300953e-05 2.6632305e-05 -330.20548 0 1502400 -330.20548 -330.20548 -7.7480613e-08 -7.6591903e-07 3.2973972e-08 5.0050322e-07 -330.20548 0 1502500 -330.20548 -330.20548 6.3351502e-09 -2.2567306e-08 3.6400137e-08 5.1726191e-09 -330.20548 0 1502506 -330.20548 -330.20548 6.499051e-09 -2.4557999e-09 1.4964447e-08 6.9885057e-09 -330.20548 0 Loop time of 1.41823 on 1 procs for 818 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 = -330.204639081 -330.205476562 -330.205476562 Force two-norm initial, final = 0.44241 2.47077e-11 Force max component initial, final = 0.408545 1.85471e-11 Final line search alpha, max atom move = 1 1.85471e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1724 | 1.1724 | 1.1724 | 0.0 | 82.66 Neigh | 0.069191 | 0.069191 | 0.069191 | 0.0 | 4.88 Comm | 0.062361 | 0.062361 | 0.062361 | 0.0 | 4.40 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1132 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1502506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502506 -330.23783 -330.23783 -174.1145 46.028021 -132.27564 -436.09588 -330.23783 0 1502600 -330.23929 -330.23929 -5.4122422 -9.2513887 9.2627647 -16.248103 -330.23929 0 1502700 -330.23932 -330.23932 -0.43095457 -0.90523486 -0.38769105 6.2204372e-05 -330.23932 0 1502800 -330.23932 -330.23932 -0.45486108 -0.076033593 -0.61013896 -0.67841069 -330.23932 0 1502892 -330.23932 -330.23932 -0.031457033 -0.040695981 -0.037916737 -0.015758382 -330.23932 0 Loop time of 0.744148 on 1 procs for 386 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 = -330.237830912 -330.23931905 -330.23931905 Force two-norm initial, final = 0.588092 9.70292e-05 Force max component initial, final = 0.5405 5.04266e-05 Final line search alpha, max atom move = 1 5.04266e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52501 | 0.52501 | 0.52501 | 0.0 | 70.55 Neigh | 0.087246 | 0.087246 | 0.087246 | 0.0 | 11.72 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 4.35 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.05 Other | | 0.09904 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1502892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502892 -330.27815 -330.27815 -197.34578 93.32139 -161.23463 -524.12411 -330.27815 0 1502900 -330.27984 -330.27984 -40.066524 -50.35934 -19.122651 -50.717581 -330.27984 0 1503000 -330.28033 -330.28033 -1.1076851 -0.24777148 -0.82017828 -2.2551054 -330.28033 0 1503100 -330.28033 -330.28033 -1.0781325 -2.3968992 -0.79356978 -0.04392845 -330.28033 0 1503200 -330.28033 -330.28033 -0.93829021 -1.2044346 0.37579903 -1.9862351 -330.28033 0 1503300 -330.28033 -330.28033 0.3608273 0.25140094 0.47788319 0.35319778 -330.28033 0 1503400 -330.28033 -330.28033 0.30814311 0.13483651 0.32277159 0.46682122 -330.28033 0 1503500 -330.28033 -330.28033 0.071902816 0.030621746 0.084818584 0.10026812 -330.28033 0 1503600 -330.28033 -330.28033 -0.090258043 -0.10424699 -0.063732421 -0.10279472 -330.28033 0 1503629 -330.28033 -330.28033 -0.009599003 0.00068738716 -0.019346551 -0.010137845 -330.28033 0 Loop time of 1.14451 on 1 procs for 737 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 = -330.278147943 -330.280334865 -330.280334865 Force two-norm initial, final = 0.713135 3.24813e-05 Force max component initial, final = 0.64951 2.39723e-05 Final line search alpha, max atom move = 1 2.39723e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94974 | 0.94974 | 0.94974 | 0.0 | 82.98 Neigh | 0.04017 | 0.04017 | 0.04017 | 0.0 | 3.51 Comm | 0.039997 | 0.039997 | 0.039997 | 0.0 | 3.49 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.07 Other | | 0.1136 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1503629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503629 -330.32243 -330.32243 -214.9668 127.12137 -187.14471 -584.87706 -330.32243 0 1503700 -330.32516 -330.32516 17.826889 -9.0718298 39.95081 22.601686 -330.32516 0 1503800 -330.32522 -330.32522 -0.67128646 1.6736797 -5.0044498 1.3169108 -330.32522 0 1503900 -330.32522 -330.32522 -0.078182729 -0.0033196422 -0.41278947 0.18156092 -330.32522 0 1504000 -330.32522 -330.32522 0.0972077 0.1147209 0.080351649 0.096550553 -330.32522 0 1504100 -330.32522 -330.32522 0.062142332 0.038436147 0.11395044 0.034040411 -330.32522 0 1504168 -330.32522 -330.32522 0.0088070727 0.012898884 0.007689911 0.0058324234 -330.32522 0 Loop time of 0.995044 on 1 procs for 539 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.322425187 -330.32522028 -330.32522028 Force two-norm initial, final = 0.802953 2.16755e-05 Force max component initial, final = 0.724681 1.59754e-05 Final line search alpha, max atom move = 1 1.59754e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81743 | 0.81743 | 0.81743 | 0.0 | 82.15 Neigh | 0.082932 | 0.082932 | 0.082932 | 0.0 | 8.33 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 1.59 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 | | 0.07817 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504168 -330.36644 -330.36644 -221.14232 144.71024 -208.65705 -599.48014 -330.36644 0 1504200 -330.36932 -330.36932 -4.462531 -2.8726565 -6.7957757 -3.7191608 -330.36932 0 1504300 -330.36949 -330.36949 -4.3795829 -8.3666588 -3.8454834 -0.9266065 -330.36949 0 1504400 -330.3695 -330.3695 0.17453216 0.15522186 0.24460224 0.12377239 -330.3695 0 1504500 -330.3695 -330.3695 -0.0040297275 -0.0055634876 -0.0051090952 -0.0014165998 -330.3695 0 1504600 -330.3695 -330.3695 -2.4342959e-06 4.3734826e-06 -2.2210376e-05 1.0534005e-05 -330.3695 0 1504613 -330.3695 -330.3695 3.3072126e-06 0.00014747088 0.00010014408 -0.00023769332 -330.3695 0 Loop time of 0.79859 on 1 procs for 445 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 = -330.366438 -330.369499583 -330.369499583 Force two-norm initial, final = 0.832872 4.08707e-07 Force max component initial, final = 0.742644 2.9451e-07 Final line search alpha, max atom move = 1 2.9451e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63246 | 0.63246 | 0.63246 | 0.0 | 79.20 Neigh | 0.052171 | 0.052171 | 0.052171 | 0.0 | 6.53 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 2.79 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.06 Other | | 0.09116 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504613 -330.40436 -330.40436 -204.24704 151.74055 -220.99261 -543.48907 -330.40436 0 1504700 -330.40703 -330.40703 -14.084541 22.042107 -44.650248 -19.645483 -330.40703 0 1504800 -330.40706 -330.40706 -0.65500406 -0.94019442 -0.56761899 -0.45719878 -330.40706 0 1504900 -330.40706 -330.40706 -2.3701189 -2.8877911 -3.1214876 -1.1010778 -330.40706 0 1505000 -330.40707 -330.40707 -0.51120825 0.025092626 -0.23207689 -1.3266405 -330.40707 0 1505100 -330.40707 -330.40707 0.0045517242 0.14893129 -0.0032076226 -0.1320685 -330.40707 0 1505200 -330.40707 -330.40707 -0.024604346 0.019118934 -0.025554248 -0.067377722 -330.40707 0 1505300 -330.40707 -330.40707 -0.042657876 -0.048958642 -0.046965427 -0.032049557 -330.40707 0 1505400 -330.40707 -330.40707 -1.9489552e-05 -8.0744978e-05 -4.8486902e-05 7.0763225e-05 -330.40707 0 1505500 -330.40707 -330.40707 1.23977e-06 1.3212059e-06 1.2880522e-06 1.1100519e-06 -330.40707 0 1505561 -330.40707 -330.40707 9.4175164e-08 7.6508389e-08 6.8027728e-08 1.3798937e-07 -330.40707 0 Loop time of 1.62505 on 1 procs for 948 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 = -330.404359723 -330.407065407 -330.407065407 Force two-norm initial, final = 0.774596 2.25142e-10 Force max component initial, final = 0.673159 1.70941e-10 Final line search alpha, max atom move = 1 1.70941e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3376 | 1.3376 | 1.3376 | 0.0 | 82.31 Neigh | 0.055418 | 0.055418 | 0.055418 | 0.0 | 3.41 Comm | 0.075005 | 0.075005 | 0.075005 | 0.0 | 4.62 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1559 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 89 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 : 1505561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505561 -330.42862 -330.42862 -151.31174 153.2733 -216.51282 -390.69569 -330.42862 0 1505600 -330.43012 -330.43012 24.912005 7.5403307 39.970367 27.225316 -330.43012 0 1505700 -330.43023 -330.43023 -4.056 -2.7322055 1.3354981 -10.771293 -330.43023 0 1505800 -330.43023 -330.43023 -2.6431802 -3.7554603 -0.92335941 -3.2507207 -330.43023 0 1505900 -330.43023 -330.43023 -1.7075972 -0.72705411 -1.8233425 -2.5723951 -330.43023 0 1506000 -330.43024 -330.43024 -0.26297102 -0.15815638 -0.38924828 -0.24150839 -330.43024 0 1506100 -330.43024 -330.43024 0.0054789576 0.060954544 -0.070179646 0.025661975 -330.43024 0 1506200 -330.43024 -330.43024 0.0057153736 -0.042143124 0.0677361 -0.0084468548 -330.43024 0 1506300 -330.43024 -330.43024 1.5016297e-05 0.00052589248 0.00060728452 -0.0010881281 -330.43024 0 1506400 -330.43024 -330.43024 1.7156352e-07 -2.8735745e-07 1.0959799e-06 -2.9393191e-07 -330.43024 0 1506500 -330.43024 -330.43024 5.1545136e-09 1.0913727e-08 -1.1101982e-08 1.5651795e-08 -330.43024 0 1506544 -330.43024 -330.43024 -4.5302966e-09 -3.7058722e-09 -5.2905238e-09 -4.5944939e-09 -330.43024 0 Loop time of 1.58322 on 1 procs for 983 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 = -330.428616077 -330.43023541 -330.43023541 Force two-norm initial, final = 0.602125 1.10016e-11 Force max component initial, final = 0.483828 6.55211e-12 Final line search alpha, max atom move = 1 6.55211e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 83.07 Neigh | 0.059166 | 0.059166 | 0.059166 | 0.0 | 3.74 Comm | 0.035093 | 0.035093 | 0.035093 | 0.0 | 2.22 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.06 Other | | 0.1726 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506544 -330.43122 -330.43122 -47.538713 156.49773 -185.95049 -113.16338 -330.43122 0 1506600 -330.43154 -330.43154 1.2570156 1.4572916 3.1415973 -0.82784211 -330.43154 0 1506700 -330.43155 -330.43155 0.38195632 0.65785778 2.2782964 -1.7902852 -330.43155 0 1506800 -330.43155 -330.43155 1.0132597 1.206081 0.7561574 1.0775408 -330.43155 0 1506900 -330.43155 -330.43155 0.10422226 0.087053244 0.080790482 0.14482307 -330.43155 0 1507000 -330.43155 -330.43155 -0.052370826 -0.12808587 0.042696125 -0.071722732 -330.43155 0 1507100 -330.43155 -330.43155 -0.005884435 -0.015247687 -0.0015159463 -0.000889672 -330.43155 0 1507120 -330.43155 -330.43155 -0.020265272 -0.022259497 0.0033722425 -0.041908561 -330.43155 0 Loop time of 0.529453 on 1 procs for 576 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 = -330.431220596 -330.431550473 -330.431550473 Force two-norm initial, final = 0.337171 6.78123e-05 Force max component initial, final = 0.230246 5.18934e-05 Final line search alpha, max atom move = 1 5.18934e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45597 | 0.45597 | 0.45597 | 0.0 | 86.12 Neigh | 0.01192 | 0.01192 | 0.01192 | 0.0 | 2.25 Comm | 0.013418 | 0.013418 | 0.013418 | 0.0 | 2.53 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04749 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1507120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507120 -330.40557 -330.40557 156.38804 211.19477 -132.87372 390.84305 -330.40557 0 1507200 -330.40703 -330.40703 -1.0576454 -0.46079129 -0.80065179 -1.911493 -330.40703 0 1507300 -330.40705 -330.40705 1.4894083 -0.036166623 0.7481369 3.7562547 -330.40705 0 1507400 -330.40705 -330.40705 0.94816656 0.74405213 1.9519198 0.14852776 -330.40705 0 1507500 -330.40705 -330.40705 -0.32597898 2.3103733 -1.8596541 -1.4286562 -330.40705 0 1507600 -330.40705 -330.40705 -0.097677497 -0.07961538 -0.086225199 -0.12719191 -330.40705 0 1507700 -330.40705 -330.40705 -0.012356304 -0.019050936 -0.016060857 -0.001957119 -330.40705 0 1507800 -330.40705 -330.40705 -0.022607159 -0.026469947 -0.022305908 -0.019045622 -330.40705 0 1507900 -330.40705 -330.40705 4.3710765e-06 -7.3507194e-07 -1.3476949e-05 2.732525e-05 -330.40705 0 1508000 -330.40705 -330.40705 -2.0398882e-09 3.4589071e-08 -9.3606716e-08 5.2897981e-08 -330.40705 0 1508041 -330.40705 -330.40705 4.4229546e-09 -4.2223752e-10 1.5305438e-09 1.2160558e-08 -330.40705 0 Loop time of 1.28828 on 1 procs for 921 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405571187 -330.40705261 -330.40705261 Force two-norm initial, final = 0.592415 3.26323e-11 Force max component initial, final = 0.483923 1.5055e-11 Final line search alpha, max atom move = 1 1.5055e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 85.63 Neigh | 0.017611 | 0.017611 | 0.017611 | 0.0 | 1.37 Comm | 0.053538 | 0.053538 | 0.053538 | 0.0 | 4.16 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.07 Other | | 0.113 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1508041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508041 -330.3504 -330.3504 360.34844 251.17845 -81.429802 911.29666 -330.3504 0 1508100 -330.35641 -330.35641 3.6094957 4.8847358 -1.4029036 7.3466548 -330.35641 0 1508200 -330.3565 -330.3565 1.3826232 2.238975 1.1223533 0.78654146 -330.3565 0 1508300 -330.3565 -330.3565 -0.83028452 -1.0826874 -1.7174388 0.30927267 -330.3565 0 1508400 -330.3565 -330.3565 0.0060981401 -0.040668967 0.055954297 0.0030090905 -330.3565 0 1508500 -330.3565 -330.3565 -0.26243402 -0.072729549 -0.32441684 -0.39015568 -330.3565 0 1508600 -330.3565 -330.3565 0.024367122 0.067602682 0.028339706 -0.022841021 -330.3565 0 1508700 -330.3565 -330.3565 -0.10109133 -0.12724474 -0.056894682 -0.11913457 -330.3565 0 1508800 -330.3565 -330.3565 -0.012820818 -0.0085737478 -0.01608781 -0.013800895 -330.3565 0 1508900 -330.3565 -330.3565 -5.8287371e-08 -4.724698e-06 -4.5103718e-07 5.0008731e-06 -330.3565 0 1508928 -330.3565 -330.3565 -6.2322751e-08 -2.6922614e-07 4.2549318e-07 -3.432353e-07 -330.3565 0 Loop time of 1.11615 on 1 procs for 887 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 = -330.350398144 -330.35650206 -330.35650206 Force two-norm initial, final = 1.21771 7.58495e-10 Force max component initial, final = 1.12846 5.27134e-10 Final line search alpha, max atom move = 1 5.27134e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92445 | 0.92445 | 0.92445 | 0.0 | 82.82 Neigh | 0.060611 | 0.060611 | 0.060611 | 0.0 | 5.43 Comm | 0.034075 | 0.034075 | 0.034075 | 0.0 | 3.05 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.08 Other | | 0.09593 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 1508928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508928 -330.27548 -330.27548 455.52568 207.79471 -33.500423 1192.2828 -330.27548 0 1509000 -330.28503 -330.28503 -5.4606078 -14.902334 -7.7646831 6.2851936 -330.28503 0 1509100 -330.28523 -330.28523 0.97161364 5.0295051 0.34089541 -2.4555596 -330.28523 0 1509200 -330.28523 -330.28523 1.4692988 1.8483991 -0.87463343 3.4341309 -330.28523 0 1509300 -330.28523 -330.28523 -0.137396 -0.11481153 -0.48948411 0.19210763 -330.28523 0 1509400 -330.28523 -330.28523 0.0028451176 -0.040088524 0.057857071 -0.0092331943 -330.28523 0 1509500 -330.28523 -330.28523 0.0004039554 -0.00028425389 -0.0041165627 0.0056126828 -330.28523 0 1509600 -330.28523 -330.28523 -2.5064247e-05 -7.7527536e-05 -8.197233e-05 8.4307125e-05 -330.28523 0 1509700 -330.28523 -330.28523 -1.3580069e-06 -1.2480768e-06 -2.826488e-07 -2.5432952e-06 -330.28523 0 1509755 -330.28523 -330.28523 -6.7150284e-08 -7.4537674e-08 -8.4505384e-08 -4.2407793e-08 -330.28523 0 Loop time of 1.33048 on 1 procs for 827 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 = -330.275476543 -330.285229305 -330.285229305 Force two-norm initial, final = 1.55697 1.50911e-10 Force max component initial, final = 1.47679 1.04717e-10 Final line search alpha, max atom move = 1 1.04717e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1355 | 1.1355 | 1.1355 | 0.0 | 85.35 Neigh | 0.082601 | 0.082601 | 0.082601 | 0.0 | 6.21 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 1.53 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.0911 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1509755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509755 -330.18977 -330.18977 488.55191 137.76176 4.4078109 1323.4862 -330.18977 0 1509800 -330.20108 -330.20108 9.4278283 -0.87720076 9.7437407 19.416945 -330.20108 0 1509900 -330.20132 -330.20132 -2.525098 -5.0235873 -1.4499694 -1.1017373 -330.20132 0 1510000 -330.20132 -330.20132 -1.6798057 -1.6125167 -0.41128927 -3.0156111 -330.20132 0 1510100 -330.20132 -330.20132 -0.33058776 0.10068076 -0.37123589 -0.72120815 -330.20132 0 1510200 -330.20132 -330.20132 -0.23949661 -0.54737021 -0.24063238 0.06951275 -330.20132 0 1510300 -330.20132 -330.20132 0.020864872 -0.06008472 0.0036203431 0.11905899 -330.20132 0 1510400 -330.20132 -330.20132 0.031372039 0.0092332097 0.024949189 0.059933717 -330.20132 0 1510403 -330.20132 -330.20132 0.0092101557 0.010000287 0.0092609459 0.0083692337 -330.20132 0 Loop time of 1.01791 on 1 procs for 648 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 = -330.189774502 -330.201321732 -330.201321732 Force two-norm initial, final = 1.71249 2.28125e-05 Force max component initial, final = 1.63982 1.23973e-05 Final line search alpha, max atom move = 1 1.23973e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86291 | 0.86291 | 0.86291 | 0.0 | 84.77 Neigh | 0.034188 | 0.034188 | 0.034188 | 0.0 | 3.36 Comm | 0.044337 | 0.044337 | 0.044337 | 0.0 | 4.36 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.06 Other | | 0.07574 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1510403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510403 -330.10038 -330.10038 485.71459 67.405412 27.972211 1361.7661 -330.10038 0 1510500 -330.11215 -330.11215 4.1826394 7.3478895 5.3138655 -0.11383668 -330.11215 0 1510600 -330.1122 -330.1122 0.45993284 -0.61131141 -0.34852534 2.3396353 -330.1122 0 1510700 -330.1122 -330.1122 -1.1963929 -0.42689503 -0.72868283 -2.4336008 -330.1122 0 1510800 -330.1122 -330.1122 -0.0070076264 0.003677948 0.033292028 -0.057992855 -330.1122 0 1510900 -330.1122 -330.1122 -0.024936592 -0.036720827 -0.0050943437 -0.032994605 -330.1122 0 1511000 -330.1122 -330.1122 -0.0020666556 -0.0024733658 -0.0014635308 -0.0022630701 -330.1122 0 1511055 -330.1122 -330.1122 3.6933617e-05 0.00023370192 -0.00010679614 -1.6104936e-05 -330.1122 0 Loop time of 1.09579 on 1 procs for 652 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 = -330.100379803 -330.112202857 -330.112202857 Force two-norm initial, final = 1.75483 3.49898e-07 Force max component initial, final = 1.68783 2.89833e-07 Final line search alpha, max atom move = 1 2.89833e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89322 | 0.89322 | 0.89322 | 0.0 | 81.51 Neigh | 0.086705 | 0.086705 | 0.086705 | 0.0 | 7.91 Comm | 0.029448 | 0.029448 | 0.029448 | 0.0 | 2.69 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.06 Other | | 0.08565 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1511055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511055 -330.01274 -330.01274 465.02398 14.844149 42.163866 1338.0639 -330.01274 0 1511100 -330.0236 -330.0236 2.1422229 11.731061 -18.842586 13.538194 -330.0236 0 1511200 -330.0238 -330.0238 0.63734465 1.1179946 0.66398934 0.13004997 -330.0238 0 1511300 -330.0238 -330.0238 -1.2029246 -1.0273375 -1.3494664 -1.2319698 -330.0238 0 1511400 -330.0238 -330.0238 -0.020329167 -0.040842107 -0.10910377 0.08895838 -330.0238 0 1511500 -330.0238 -330.0238 -0.0043565195 -0.004618696 -0.056017922 0.047567059 -330.0238 0 1511600 -330.0238 -330.0238 0.010173109 0.0039023857 0.013816976 0.012799964 -330.0238 0 1511700 -330.0238 -330.0238 0.00053573064 -0.0011482431 0.0016700902 0.0010853449 -330.0238 0 1511800 -330.0238 -330.0238 -0.00026238029 -0.00025900943 -0.00025535481 -0.00027277663 -330.0238 0 1511900 -330.0238 -330.0238 5.8517265e-09 -9.1403195e-08 -3.4321163e-08 1.4327954e-07 -330.0238 0 1511939 -330.0238 -330.0238 3.4116586e-08 4.8375574e-08 1.6196562e-08 3.7777623e-08 -330.0238 0 Loop time of 1.37343 on 1 procs for 884 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 = -330.012738065 -330.02380148 -330.02380148 Force two-norm initial, final = 1.72161 8.14852e-11 Force max component initial, final = 1.65904 6.00158e-11 Final line search alpha, max atom move = 1 6.00158e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 86.08 Neigh | 0.046735 | 0.046735 | 0.046735 | 0.0 | 3.40 Comm | 0.049978 | 0.049978 | 0.049978 | 0.0 | 3.64 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.09349 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1511939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511939 -329.93104 -329.93104 435.82269 -12.156744 51.631303 1267.9935 -329.93104 0 1512000 -329.94055 -329.94055 -21.381659 -15.633253 -21.549566 -26.96216 -329.94055 0 1512100 -329.9407 -329.9407 -0.75151475 0.040330271 -1.2338898 -1.0609848 -329.9407 0 1512200 -329.9407 -329.9407 0.038032516 0.82221836 -0.010916943 -0.69720387 -329.9407 0 1512300 -329.9407 -329.9407 0.01919572 0.034647475 0.001087712 0.021851973 -329.9407 0 1512400 -329.9407 -329.9407 0.00010290293 0.00010293807 1.59077e-05 0.00018986301 -329.9407 0 1512500 -329.9407 -329.9407 -1.1076172e-07 -1.8232173e-07 -1.0858188e-07 -4.1381558e-08 -329.9407 0 1512600 -329.9407 -329.9407 3.4453188e-09 1.7045302e-08 -1.4553129e-09 -5.2540327e-09 -329.9407 0 1512615 -329.9407 -329.9407 -2.1641096e-09 -1.9056151e-09 -1.8749626e-09 -2.7117511e-09 -329.9407 0 Loop time of 1.02397 on 1 procs for 676 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.93104044 -329.940700537 -329.940700537 Force two-norm initial, final = 1.63061 5.62042e-12 Force max component initial, final = 1.57272 3.36285e-12 Final line search alpha, max atom move = 1 3.36285e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90428 | 0.90428 | 0.90428 | 0.0 | 88.31 Neigh | 0.030103 | 0.030103 | 0.030103 | 0.0 | 2.94 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 1.57 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.06 Other | | 0.07279 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1512615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512615 -329.8582 -329.8582 394.31267 -26.864359 53.128727 1156.6736 -329.8582 0 1512700 -329.86603 -329.86603 4.7293446 7.0951477 5.2813423 1.8115438 -329.86603 0 1512800 -329.86605 -329.86605 0.1072883 -1.1624141 0.40675729 1.0775217 -329.86605 0 1512900 -329.86605 -329.86605 -0.44550422 -0.44343431 -0.70718033 -0.18589803 -329.86605 0 1513000 -329.86605 -329.86605 -0.0035248324 0.068554474 0.052582132 -0.1317111 -329.86605 0 1513100 -329.86605 -329.86605 -3.9307297e-05 1.3917651e-05 6.5066496e-06 -0.00013834619 -329.86605 0 1513200 -329.86605 -329.86605 -9.7559308e-08 8.580295e-06 6.1309089e-06 -1.5003882e-05 -329.86605 0 1513300 -329.86605 -329.86605 -1.0773744e-08 -4.168283e-07 2.6205054e-07 1.2245652e-07 -329.86605 0 1513341 -329.86605 -329.86605 -2.3038839e-08 -2.0757178e-08 -2.46192e-08 -2.3740139e-08 -329.86605 0 Loop time of 0.890563 on 1 procs for 726 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 = -329.858196864 -329.866052769 -329.866052769 Force two-norm initial, final = 1.48707 6.11836e-11 Force max component initial, final = 1.43514 3.0555e-11 Final line search alpha, max atom move = 1 3.0555e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74905 | 0.74905 | 0.74905 | 0.0 | 84.11 Neigh | 0.02699 | 0.02699 | 0.02699 | 0.0 | 3.03 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 1.98 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.09608 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1513341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513341 -329.79544 -329.79544 336.51916 -44.960035 43.568494 1010.949 -329.79544 0 1513400 -329.80118 -329.80118 -1.5773303 -3.4399122 -1.769294 0.47721529 -329.80118 0 1513500 -329.80134 -329.80134 0.35404311 1.2533837 -0.98720094 0.79594653 -329.80134 0 1513600 -329.80135 -329.80135 0.11444192 -0.15929267 -0.57087868 1.0734971 -329.80135 0 1513700 -329.80135 -329.80135 0.016165403 0.10670049 0.13443541 -0.1926397 -329.80135 0 1513797 -329.80135 -329.80135 -0.0011053629 0.0009214111 0.0026648435 -0.0069023431 -329.80135 0 Loop time of 0.73294 on 1 procs for 456 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 = -329.795444521 -329.801345127 -329.801345127 Force two-norm initial, final = 1.29981 9.27088e-06 Force max component initial, final = 1.25474 8.56588e-06 Final line search alpha, max atom move = 1 8.56588e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62059 | 0.62059 | 0.62059 | 0.0 | 84.67 Neigh | 0.053144 | 0.053144 | 0.053144 | 0.0 | 7.25 Comm | 0.012064 | 0.012064 | 0.012064 | 0.0 | 1.65 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.06 Other | | 0.04666 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 100 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 : 1513797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513797 -329.74273 -329.74273 270.48729 -61.829118 28.0478 845.24318 -329.74273 0 1513800 -329.74334 -329.74334 360.75469 288.15535 242.35578 551.75295 -329.74334 0 1513900 -329.74681 -329.74681 9.5615448 8.8336594 10.211342 9.6396327 -329.74681 0 1514000 -329.74681 -329.74681 -1.3057761 -1.691757 -1.6331357 -0.59243568 -329.74681 0 1514100 -329.74681 -329.74681 -0.53463945 -0.68274803 -0.66219369 -0.25897663 -329.74681 0 1514200 -329.74681 -329.74681 0.21661396 0.097674292 0.37258809 0.17957949 -329.74681 0 1514300 -329.74681 -329.74681 0.0095832463 -0.0066108096 -0.031418403 0.066778951 -329.74681 0 1514400 -329.74681 -329.74681 0.005633277 0.0048257453 0.022819155 -0.01074507 -329.74681 0 1514500 -329.74681 -329.74681 0.00083582175 -0.0015623476 0.0012632492 0.0028065636 -329.74681 0 1514553 -329.74681 -329.74681 9.6894459e-07 6.9979429e-05 -0.00012158528 5.451268e-05 -329.74681 0 Loop time of 1.1778 on 1 procs for 756 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 = -329.742728728 -329.746812456 -329.746812456 Force two-norm initial, final = 1.08777 2.06539e-07 Force max component initial, final = 1.04937 1.5098e-07 Final line search alpha, max atom move = 1 1.5098e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90517 | 0.90517 | 0.90517 | 0.0 | 76.85 Neigh | 0.058597 | 0.058597 | 0.058597 | 0.0 | 4.98 Comm | 0.073555 | 0.073555 | 0.073555 | 0.0 | 6.25 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.1396 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1514553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514553 -329.69973 -329.69973 208.3159 -63.321435 14.039124 674.23001 -329.69973 0 1514600 -329.70224 -329.70224 4.4359614 -5.2401456 -0.33988955 18.887919 -329.70224 0 1514700 -329.70232 -329.70232 -2.5101295 -4.7723763 -0.22291397 -2.5350984 -329.70232 0 1514800 -329.70232 -329.70232 0.0053061584 0.029887112 -0.032609083 0.018640446 -329.70232 0 1514900 -329.70232 -329.70232 -0.020674907 -0.00042553468 -0.056633176 -0.0049660112 -329.70232 0 1514937 -329.70232 -329.70232 0.041908643 0.055721525 0.033531937 0.036472466 -329.70232 0 Loop time of 0.630275 on 1 procs for 384 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.699726261 -329.702318454 -329.702318454 Force two-norm initial, final = 0.868747 9.26933e-05 Force max component initial, final = 0.837253 6.92139e-05 Final line search alpha, max atom move = 1 6.92139e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45941 | 0.45941 | 0.45941 | 0.0 | 72.89 Neigh | 0.061268 | 0.061268 | 0.061268 | 0.0 | 9.72 Comm | 0.042112 | 0.042112 | 0.042112 | 0.0 | 6.68 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.06 Other | | 0.06702 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 85 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 : 1514937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514937 -329.66649 -329.66649 156.24791 -42.364265 4.7995788 506.30842 -329.66649 0 1515000 -329.66793 -329.66793 -15.047188 -18.133333 -14.121598 -12.886633 -329.66793 0 1515100 -329.66796 -329.66796 -0.053203487 0.689383 -1.0180753 0.16908181 -329.66796 0 1515200 -329.66796 -329.66796 0.21940497 0.076442687 0.35242028 0.22935194 -329.66796 0 1515300 -329.66796 -329.66796 -0.0077375346 -0.009163824 -0.016742501 0.0026937215 -329.66796 0 1515400 -329.66796 -329.66796 -0.0025261507 -0.0016720871 -0.0037453616 -0.0021610036 -329.66796 0 1515500 -329.66796 -329.66796 -9.0218423e-07 -3.5541545e-06 -5.2665271e-06 6.1141289e-06 -329.66796 0 1515502 -329.66796 -329.66796 -3.697036e-07 4.4654927e-06 -4.1681203e-06 -1.4064831e-06 -329.66796 0 Loop time of 0.72085 on 1 procs for 565 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 = -329.666485414 -329.667956308 -329.667956308 Force two-norm initial, final = 0.651812 8.14842e-09 Force max component initial, final = 0.628842 5.5473e-09 Final line search alpha, max atom move = 1 5.5473e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64757 | 0.64757 | 0.64757 | 0.0 | 89.83 Neigh | 0.021014 | 0.021014 | 0.021014 | 0.0 | 2.92 Comm | 0.013091 | 0.013091 | 0.013091 | 0.0 | 1.82 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.07 Other | | 0.03858 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1515502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515502 -329.64355 -329.64355 111.21466 -8.4411977 0.034651687 342.05054 -329.64355 0 1515600 -329.64424 -329.64424 -0.21051496 -0.48656783 -1.8554455 1.7104684 -329.64424 0 1515700 -329.64424 -329.64424 -0.96495921 -1.2628658 0.20185876 -1.8338706 -329.64424 0 1515800 -329.64424 -329.64424 -0.1685009 -0.33945955 -0.067751014 -0.098292152 -329.64424 0 1515900 -329.64424 -329.64424 -0.040586912 -0.041583742 -0.044105191 -0.036071803 -329.64424 0 1516000 -329.64424 -329.64424 -0.0076913802 -0.010758412 -0.010432993 -0.0018827353 -329.64424 0 1516100 -329.64424 -329.64424 -0.00043100742 -0.0016945863 -0.00062506434 0.0010266283 -329.64424 0 1516200 -329.64424 -329.64424 0.0037930933 0.0056886122 0.0009113308 0.004779337 -329.64424 0 1516300 -329.64424 -329.64424 3.862851e-06 3.6608402e-06 3.9406971e-06 3.9870157e-06 -329.64424 0 1516395 -329.64424 -329.64424 3.2619416e-09 5.8789576e-09 8.0727951e-09 -4.165928e-09 -329.64424 0 Loop time of 1.31948 on 1 procs for 893 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 = -329.643552703 -329.644237962 -329.644237962 Force two-norm initial, final = 0.439246 3.00135e-11 Force max component initial, final = 0.424889 1.0029e-11 Final line search alpha, max atom move = 1 1.0029e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 84.82 Neigh | 0.019557 | 0.019557 | 0.019557 | 0.0 | 1.48 Comm | 0.048946 | 0.048946 | 0.048946 | 0.0 | 3.71 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.013082 | 0.013082 | 0.013082 | 0.0 | 0.99 Other | | 0.1186 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516395 -329.63168 -329.63168 61.842822 11.349915 -1.4808908 175.65944 -329.63168 0 1516400 -329.6318 -329.6318 -31.942092 -75.642069 -41.892435 21.708227 -329.6318 0 1516500 -329.63187 -329.63187 2.2069797 1.9857562 4.4484492 0.18673384 -329.63187 0 1516600 -329.63187 -329.63187 0.1867771 -0.11923809 0.44252296 0.23704642 -329.63187 0 1516700 -329.63187 -329.63187 0.19573785 0.3686996 0.058791782 0.15972216 -329.63187 0 1516800 -329.63187 -329.63187 -0.0016101465 -0.035881142 -0.017047398 0.0480981 -329.63187 0 1516900 -329.63187 -329.63187 -2.336032e-06 -1.6189238e-05 -1.9202972e-06 1.110144e-05 -329.63187 0 1517000 -329.63187 -329.63187 2.859362e-07 3.0671532e-07 1.5763341e-07 3.9345986e-07 -329.63187 0 1517033 -329.63187 -329.63187 -3.872573e-08 -1.4670832e-07 7.794036e-09 2.2737092e-08 -329.63187 0 Loop time of 0.995217 on 1 procs for 638 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631675486 -329.631869867 -329.631869867 Force two-norm initial, final = 0.226451 1.85221e-10 Force max component initial, final = 0.218223 1.82265e-10 Final line search alpha, max atom move = 1 1.82265e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85905 | 0.85905 | 0.85905 | 0.0 | 86.32 Neigh | 0.041906 | 0.041906 | 0.041906 | 0.0 | 4.21 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 1.50 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.016273 | 0.016273 | 0.016273 | 0.0 | 1.64 Other | | 0.06297 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 1517033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517033 -329.63129 -329.63129 1.7715049 1.628529 -1.0732609 4.7592467 -329.63129 0 1517100 -329.6313 -329.6313 -0.30037696 -0.2486579 -0.48688841 -0.16558457 -329.6313 0 1517200 -329.6313 -329.6313 0.27715037 0.33933795 0.22554803 0.26656512 -329.6313 0 1517300 -329.6313 -329.6313 0.083407048 0.083553269 0.10555219 0.06111568 -329.6313 0 1517400 -329.6313 -329.6313 0.0036431974 0.044230022 -0.015381306 -0.017919123 -329.6313 0 1517500 -329.6313 -329.6313 0.00016101706 -0.00015803666 -0.00027499476 0.00091608261 -329.6313 0 1517600 -329.6313 -329.6313 5.7181608e-06 6.2629301e-06 5.6127329e-06 5.2788194e-06 -329.6313 0 1517700 -329.6313 -329.6313 4.4181075e-07 2.6944932e-07 3.8637474e-07 6.6960819e-07 -329.6313 0 1517760 -329.6313 -329.6313 -3.6778393e-09 -7.0690227e-08 2.0943835e-09 5.7562326e-08 -329.6313 0 Loop time of 1.0648 on 1 procs for 727 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 = -329.631288382 -329.631301991 -329.631301991 Force two-norm initial, final = 0.0167579 1.14812e-10 Force max component initial, final = 0.00616488 8.78238e-11 Final line search alpha, max atom move = 1 8.78238e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91777 | 0.91777 | 0.91777 | 0.0 | 86.19 Neigh | 0.0030942 | 0.0030942 | 0.0030942 | 0.0 | 0.29 Comm | 0.043785 | 0.043785 | 0.043785 | 0.0 | 4.11 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.09938 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1517760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517760 -329.64238 -329.64238 -57.241922 -10.570745 -0.2017872 -160.95323 -329.64238 0 1517800 -329.64255 -329.64255 0.62477777 6.1063104 -2.3749117 -1.8570653 -329.64255 0 1517900 -329.64255 -329.64255 -0.050888839 0.2778246 0.10909176 -0.53958287 -329.64255 0 1518000 -329.64255 -329.64255 0.32452971 -0.27222201 0.21594933 1.0298618 -329.64255 0 1518100 -329.64255 -329.64255 0.072753937 0.34352169 0.057841118 -0.183101 -329.64255 0 1518200 -329.64255 -329.64255 0.04733893 0.042842471 0.046482321 0.052691997 -329.64255 0 1518300 -329.64255 -329.64255 -0.00072697078 -0.0058297827 -0.002645072 0.0062939424 -329.64255 0 1518400 -329.64255 -329.64255 -0.0011948124 -0.0028264077 -0.0011058486 0.00034781913 -329.64255 0 1518417 -329.64255 -329.64255 0.00050984781 0.0013259249 -0.00081085272 0.0010144712 -329.64255 0 Loop time of 0.829668 on 1 procs for 657 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 = -329.642383897 -329.642550688 -329.642550688 Force two-norm initial, final = 0.207356 2.40207e-06 Force max component initial, final = 0.199965 1.64722e-06 Final line search alpha, max atom move = 1 1.64722e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68841 | 0.68841 | 0.68841 | 0.0 | 82.97 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 2.59 Comm | 0.030329 | 0.030329 | 0.030329 | 0.0 | 3.66 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.07 Other | | 0.08875 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518417 -329.66459 -329.66459 -102.65642 4.8946847 -0.45292015 -312.41104 -329.66459 0 1518500 -329.66519 -329.66519 -2.9472427 -4.8776999 -3.313585 -0.65044325 -329.66519 0 1518600 -329.6652 -329.6652 -1.3319053 -0.73359091 -0.90591949 -2.3562055 -329.6652 0 1518700 -329.6652 -329.6652 -0.92897641 -0.88229539 -2.7762004 0.87156651 -329.6652 0 1518800 -329.6652 -329.6652 -0.32577978 -0.064458503 -0.068886912 -0.84399394 -329.6652 0 1518900 -329.6652 -329.6652 0.074109962 0.025673189 -0.0036176784 0.20027437 -329.6652 0 1519000 -329.6652 -329.6652 7.4301503e-05 -0.0021146298 0.00189631 0.00044122428 -329.6652 0 1519100 -329.6652 -329.6652 -9.4923027e-05 -8.3676938e-05 -3.0399973e-05 -0.00017069217 -329.6652 0 1519200 -329.6652 -329.6652 -4.9194285e-08 -8.2334232e-08 2.7274648e-09 -6.7976087e-08 -329.6652 0 1519300 -329.6652 -329.6652 8.3016807e-09 -6.4811448e-09 3.0552524e-08 8.3366295e-10 -329.6652 0 1519335 -329.6652 -329.6652 -3.1349197e-09 -7.1872878e-09 -1.5953224e-09 -6.2214908e-10 -329.6652 0 Loop time of 0.68303 on 1 procs for 918 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 = -329.664587021 -329.665197128 -329.665197128 Force two-norm initial, final = 0.401148 1.2109e-11 Force max component initial, final = 0.388112 8.92787e-12 Final line search alpha, max atom move = 1 8.92787e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56713 | 0.56713 | 0.56713 | 0.0 | 83.03 Neigh | 0.021038 | 0.021038 | 0.021038 | 0.0 | 3.08 Comm | 0.023919 | 0.023919 | 0.023919 | 0.0 | 3.50 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.11 Other | | 0.07006 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519335 -329.69725 -329.69725 -140.30739 36.509488 -3.3587453 -454.07291 -329.69725 0 1519400 -329.69853 -329.69853 -8.8179455 9.6468995 -39.169594 3.0688577 -329.69853 0 1519500 -329.69856 -329.69856 -0.84961863 -1.5350713 -1.0862673 0.072482666 -329.69856 0 1519600 -329.69856 -329.69856 0.18903454 0.22360844 0.28782413 0.05567104 -329.69856 0 1519700 -329.69856 -329.69856 0.00078712272 0.00066640751 0.00030270128 0.0013922594 -329.69856 0 1519800 -329.69856 -329.69856 -0.00016373098 -0.00016123435 -0.00014530027 -0.00018465833 -329.69856 0 1519900 -329.69856 -329.69856 8.7668091e-09 7.5831933e-08 8.4094873e-08 -1.3362638e-07 -329.69856 0 1519913 -329.69856 -329.69856 7.8131805e-09 2.7181622e-08 8.3458863e-09 -1.2087967e-08 -329.69856 0 Loop time of 0.689698 on 1 procs for 578 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 = -329.697250441 -329.698560356 -329.698560356 Force two-norm initial, final = 0.584615 5.58716e-11 Force max component initial, final = 0.564047 3.37585e-11 Final line search alpha, max atom move = 1 3.37585e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56911 | 0.56911 | 0.56911 | 0.0 | 82.52 Neigh | 0.031641 | 0.031641 | 0.031641 | 0.0 | 4.59 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.13 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.08 Other | | 0.0736 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1519913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519913 -329.73989 -329.73989 -183.3338 56.108754 -10.439025 -595.67114 -329.73989 0 1520000 -329.74217 -329.74217 -17.715967 -5.7084206 -17.748387 -29.691093 -329.74217 0 1520100 -329.7422 -329.7422 0.12346861 -0.12152587 1.0469185 -0.5549868 -329.7422 0 1520200 -329.7422 -329.7422 0.11207941 0.11261296 0.067112464 0.15651281 -329.7422 0 1520300 -329.7422 -329.7422 0.13954474 0.23015211 0.076251577 0.11223054 -329.7422 0 1520400 -329.7422 -329.7422 -0.0059858069 -0.0059579024 -0.0064935836 -0.0055059349 -329.7422 0 1520444 -329.7422 -329.7422 1.3530036e-05 0.00014878751 -0.0002490973 0.00014089989 -329.7422 0 Loop time of 0.849842 on 1 procs for 531 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 = -329.739894478 -329.742198168 -329.742198168 Force two-norm initial, final = 0.76764 5.41912e-07 Force max component initial, final = 0.739842 3.09336e-07 Final line search alpha, max atom move = 1 3.09336e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69435 | 0.69435 | 0.69435 | 0.0 | 81.70 Neigh | 0.076203 | 0.076203 | 0.076203 | 0.0 | 8.97 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 3.03 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.0529 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1520444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520444 -329.79259 -329.79259 -236.84747 52.348602 -22.267995 -740.62301 -329.79259 0 1520500 -329.79615 -329.79615 -4.8911651 -3.8303699 5.1654587 -16.008584 -329.79615 0 1520600 -329.79623 -329.79623 -10.24089 -11.590822 -3.4499167 -15.68193 -329.79623 0 1520700 -329.79623 -329.79623 -0.88434161 0.21943052 -1.3586225 -1.5138328 -329.79623 0 1520800 -329.79623 -329.79623 0.049998525 0.12176862 0.12376299 -0.095536042 -329.79623 0 1520900 -329.79623 -329.79623 -0.029918343 0.013595053 -0.032052214 -0.071297867 -329.79623 0 1520938 -329.79623 -329.79623 -0.0077443803 -0.0081934429 -0.0065485041 -0.0084911938 -329.79623 0 Loop time of 0.807299 on 1 procs for 494 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 = -329.79258999 -329.796232785 -329.796232785 Force two-norm initial, final = 0.95261 1.95632e-05 Force max component initial, final = 0.919718 1.05456e-05 Final line search alpha, max atom move = 1 1.05456e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63435 | 0.63435 | 0.63435 | 0.0 | 78.58 Neigh | 0.068337 | 0.068337 | 0.068337 | 0.0 | 8.46 Comm | 0.025691 | 0.025691 | 0.025691 | 0.0 | 3.18 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Other | | 0.07836 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1520938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520938 -329.85591 -329.85591 -295.61874 32.263781 -36.580915 -882.53909 -329.85591 0 1521000 -329.86115 -329.86115 6.3481744 9.6370753 6.7565745 2.6508735 -329.86115 0 1521100 -329.86121 -329.86121 0.56518128 -0.40963204 -0.59891946 2.7040954 -329.86121 0 1521200 -329.86121 -329.86121 -0.1038389 -0.18643321 0.44548691 -0.57057039 -329.86121 0 1521300 -329.86121 -329.86121 0.17554149 0.11871006 0.19328075 0.21463366 -329.86121 0 1521400 -329.86121 -329.86121 -0.012298454 -0.013132407 -0.012934821 -0.010828135 -329.86121 0 1521500 -329.86121 -329.86121 0.00039480475 0.00030937247 0.00068155425 0.00019348754 -329.86121 0 1521600 -329.86121 -329.86121 -8.9498195e-06 -2.7548709e-06 -5.3837188e-05 2.9742601e-05 -329.86121 0 1521609 -329.86121 -329.86121 -2.8721014e-06 -1.9596545e-05 -6.685156e-05 7.78318e-05 -329.86121 0 Loop time of 0.809366 on 1 procs for 671 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 = -329.85590645 -329.861206968 -329.861206968 Force two-norm initial, final = 1.13333 1.34324e-07 Force max component initial, final = 1.0957 9.66423e-08 Final line search alpha, max atom move = 1 9.66423e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66624 | 0.66624 | 0.66624 | 0.0 | 82.32 Neigh | 0.059227 | 0.059227 | 0.059227 | 0.0 | 7.32 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 2.06 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.09 Other | | 0.06631 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1521609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521609 -329.93029 -329.93029 -346.12726 12.246926 -46.948665 -1003.68 -329.93029 0 1521700 -329.93732 -329.93732 0.81780878 12.65497 -17.304299 7.1027558 -329.93732 0 1521800 -329.93735 -329.93735 -2.2062452 -3.3623874 -1.9376145 -1.3187336 -329.93735 0 1521900 -329.93735 -329.93735 0.16875104 0.28057754 0.1227917 0.10288387 -329.93735 0 1522000 -329.93735 -329.93735 -0.33057076 -0.31140786 -0.10127691 -0.57902749 -329.93735 0 1522100 -329.93735 -329.93735 0.015530051 0.0078655382 0.014621318 0.024103296 -329.93735 0 1522200 -329.93735 -329.93735 -0.00044486641 -0.00066240972 -7.5244529e-06 -0.00066466504 -329.93735 0 1522300 -329.93735 -329.93735 1.0136914e-06 -1.8850402e-05 1.3686747e-05 8.2047298e-06 -329.93735 0 1522400 -329.93735 -329.93735 3.1147608e-07 3.0601404e-07 3.0509953e-07 3.2331466e-07 -329.93735 0 1522500 -329.93735 -329.93735 -8.0554394e-09 -1.2627865e-08 2.3606077e-08 -3.5144531e-08 -329.93735 0 1522502 -329.93735 -329.93735 -3.5363835e-09 -8.4249629e-09 1.0269829e-09 -3.2111705e-09 -329.93735 0 Loop time of 1.40437 on 1 procs for 893 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 = -329.930285628 -329.937350798 -329.937350798 Force two-norm initial, final = 1.28873 1.63332e-11 Force max component initial, final = 1.24575 1.04518e-11 Final line search alpha, max atom move = 1 1.04518e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1952 | 1.1952 | 1.1952 | 0.0 | 85.10 Neigh | 0.093536 | 0.093536 | 0.093536 | 0.0 | 6.66 Comm | 0.034332 | 0.034332 | 0.034332 | 0.0 | 2.44 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.08032 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1522502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522502 -330.01479 -330.01479 -375.70401 3.0926067 -47.378005 -1082.8266 -330.01479 0 1522600 -330.02331 -330.02331 -18.421846 -8.4125399 -40.665723 -6.1872763 -330.02331 0 1522700 -330.02336 -330.02336 0.0012254347 -0.29269414 -0.31078878 0.60715922 -330.02336 0 1522800 -330.02336 -330.02336 0.44068407 0.23613952 0.1216351 0.96427757 -330.02336 0 1522900 -330.02336 -330.02336 0.047868625 0.028822566 0.017262648 0.097520662 -330.02336 0 1523000 -330.02336 -330.02336 0.00039052349 -0.0048070048 0.0021563172 0.0038222581 -330.02336 0 1523100 -330.02336 -330.02336 0.0041242831 0.0054313567 0.0020407742 0.0049007184 -330.02336 0 1523200 -330.02336 -330.02336 6.519962e-06 -9.5766223e-05 0.00017440328 -5.9077172e-05 -330.02336 0 1523300 -330.02336 -330.02336 4.1555037e-07 6.5047823e-07 4.4296959e-07 1.5320328e-07 -330.02336 0 1523338 -330.02336 -330.02336 9.5484885e-09 9.5299283e-09 8.1830249e-09 1.0932512e-08 -330.02336 0 Loop time of 1.3164 on 1 procs for 836 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 = -330.014792166 -330.0233642 -330.0233642 Force two-norm initial, final = 1.39141 2.17662e-11 Force max component initial, final = 1.34354 1.35671e-11 Final line search alpha, max atom move = 1 1.35671e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 80.37 Neigh | 0.07197 | 0.07197 | 0.07197 | 0.0 | 5.47 Comm | 0.049146 | 0.049146 | 0.049146 | 0.0 | 3.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.06 Other | | 0.1364 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 118 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 : 1523338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523338 -330.10624 -330.10624 -386.32887 -7.4244346 -39.355359 -1112.2068 -330.10624 0 1523400 -330.11565 -330.11565 2.2523342 9.617079 -4.3560606 1.4959843 -330.11565 0 1523500 -330.11581 -330.11581 -3.4101931 -5.0415052 -0.6406969 -4.5483772 -330.11581 0 1523600 -330.11581 -330.11581 -1.6167083 -1.1433591 -2.6180641 -1.0887015 -330.11581 0 1523700 -330.11581 -330.11581 -2.718405 -4.7659226 -1.5159436 -1.8733487 -330.11581 0 1523800 -330.11581 -330.11581 -0.087022135 0.12814843 -0.026911703 -0.36230313 -330.11581 0 1523900 -330.11581 -330.11581 0.00017000873 0.0080952379 -0.0092796779 0.0016944662 -330.11581 0 1524000 -330.11581 -330.11581 0.019164347 0.02085386 0.013118198 0.023520983 -330.11581 0 1524100 -330.11581 -330.11581 3.2786983e-06 1.0432476e-05 9.0686186e-06 -9.6649999e-06 -330.11581 0 1524200 -330.11581 -330.11581 -2.3572262e-07 -1.9938605e-07 -2.9294437e-07 -2.1483744e-07 -330.11581 0 1524264 -330.11581 -330.11581 -8.8740299e-10 -7.2399732e-10 -6.9965366e-10 -1.238558e-09 -330.11581 0 Loop time of 1.40726 on 1 procs for 926 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 = -330.106240058 -330.115807538 -330.115807538 Force two-norm initial, final = 1.43105 3.40118e-12 Force max component initial, final = 1.37952 1.53656e-12 Final line search alpha, max atom move = 1 1.53656e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 80.09 Neigh | 0.07131 | 0.07131 | 0.07131 | 0.0 | 5.07 Comm | 0.034206 | 0.034206 | 0.034206 | 0.0 | 2.43 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.06 Other | | 0.1735 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1524264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524264 -330.19964 -330.19964 -385.95493 -36.609704 -27.066004 -1094.1891 -330.19964 0 1524300 -330.20916 -330.20916 -11.737222 -9.4975265 13.78032 -39.494458 -330.20916 0 1524400 -330.20955 -330.20955 3.0668236 -1.3874964 2.204609 8.3833582 -330.20955 0 1524500 -330.20956 -330.20956 0.29606195 0.53155117 0.77703568 -0.42040099 -330.20956 0 1524600 -330.20956 -330.20956 -0.061139644 -0.70845955 0.33396442 0.1910762 -330.20956 0 1524700 -330.20956 -330.20956 0.20292963 0.17853685 0.14627856 0.28397347 -330.20956 0 1524800 -330.20956 -330.20956 0.00044450855 0.00027156518 0.00049067541 0.00057128507 -330.20956 0 1524900 -330.20956 -330.20956 2.393795e-05 1.9433467e-05 4.0897764e-05 1.148262e-05 -330.20956 0 1525000 -330.20956 -330.20956 -4.590235e-08 -1.8863136e-07 2.0407548e-07 -1.5315117e-07 -330.20956 0 1525100 -330.20956 -330.20956 6.7734104e-09 7.1018224e-09 5.7218762e-09 7.4965327e-09 -330.20956 0 1525113 -330.20956 -330.20956 -6.7646709e-09 -1.5825641e-08 -1.891511e-09 -2.5768602e-09 -330.20956 0 Loop time of 1.25722 on 1 procs for 849 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 = -330.199639997 -330.209558414 -330.209558414 Force two-norm initial, final = 1.41071 2.55408e-11 Force max component initial, final = 1.35671 1.96114e-11 Final line search alpha, max atom move = 1 1.96114e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99347 | 0.99347 | 0.99347 | 0.0 | 79.02 Neigh | 0.099669 | 0.099669 | 0.099669 | 0.0 | 7.93 Comm | 0.058059 | 0.058059 | 0.058059 | 0.0 | 4.62 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.07 Other | | 0.105 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1525113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525113 -330.28885 -330.28885 -369.90621 -80.606507 -7.9562459 -1021.1559 -330.28885 0 1525200 -330.29818 -330.29818 15.630305 19.863024 35.64972 -8.6218288 -330.29818 0 1525300 -330.2982 -330.2982 11.178224 21.223637 18.682716 -6.3716809 -330.2982 0 1525400 -330.2982 -330.2982 -0.48353238 -1.9243964 0.81838947 -0.34459024 -330.2982 0 1525500 -330.2982 -330.2982 0.0090271023 0.0049158242 0.0049251718 0.017240311 -330.2982 0 1525600 -330.2982 -330.2982 0.00027781748 0.00012003366 0.00038029554 0.00033312324 -330.2982 0 1525700 -330.2982 -330.2982 4.0563718e-05 4.2810229e-05 2.4860477e-05 5.4020447e-05 -330.2982 0 1525800 -330.2982 -330.2982 6.2731346e-07 3.5974171e-07 8.6080763e-07 6.6139105e-07 -330.2982 0 1525900 -330.2982 -330.2982 5.5041453e-08 8.4892241e-08 6.2746221e-08 1.7485897e-08 -330.2982 0 1525973 -330.2982 -330.2982 -2.2051786e-08 -1.1737781e-08 -2.790516e-08 -2.6512418e-08 -330.2982 0 Loop time of 1.0685 on 1 procs for 860 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 = -330.288848431 -330.298203431 -330.298203431 Force two-norm initial, final = 1.32148 5.07263e-11 Force max component initial, final = 1.26573 3.45767e-11 Final line search alpha, max atom move = 1 3.45767e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87253 | 0.87253 | 0.87253 | 0.0 | 81.66 Neigh | 0.037564 | 0.037564 | 0.037564 | 0.0 | 3.52 Comm | 0.045558 | 0.045558 | 0.045558 | 0.0 | 4.26 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0097473 | 0.0097473 | 0.0097473 | 0.0 | 0.91 Other | | 0.1029 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525973 -330.36647 -330.36647 -321.99011 -121.05459 24.032304 -868.94804 -330.36647 0 1526000 -330.37356 -330.37356 10.57111 15.978394 -6.109291 21.844228 -330.37356 0 1526100 -330.37396 -330.37396 1.476447 -2.8014009 9.0157652 -1.7850231 -330.37396 0 1526200 -330.37397 -330.37397 -0.51412323 -1.0531751 -0.70834862 0.21915405 -330.37397 0 1526300 -330.37397 -330.37397 -0.088888126 -0.32653306 -0.021241074 0.081109758 -330.37397 0 1526400 -330.37397 -330.37397 0.89581484 0.96353056 0.84316858 0.88074539 -330.37397 0 1526500 -330.37397 -330.37397 0.018915951 -0.03913906 -0.034498838 0.13038575 -330.37397 0 1526600 -330.37397 -330.37397 0.034942906 0.051752481 0.0333033 0.019772936 -330.37397 0 1526700 -330.37397 -330.37397 0.00034459944 0.0023144524 -0.002891178 0.001610524 -330.37397 0 1526800 -330.37397 -330.37397 4.8159886e-06 -2.987289e-06 5.7053219e-06 1.1729933e-05 -330.37397 0 1526900 -330.37397 -330.37397 -1.1688342e-08 2.3668107e-07 -2.3120653e-07 -4.0539569e-08 -330.37397 0 1526955 -330.37397 -330.37397 -4.724038e-09 -8.7199446e-09 -2.0738772e-08 1.5286602e-08 -330.37397 0 Loop time of 1.54661 on 1 procs for 982 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366474606 -330.373973654 -330.373973654 Force two-norm initial, final = 1.1333 3.51293e-11 Force max component initial, final = 1.07673 2.56882e-11 Final line search alpha, max atom move = 1 2.56882e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3107 | 1.3107 | 1.3107 | 0.0 | 84.75 Neigh | 0.066512 | 0.066512 | 0.066512 | 0.0 | 4.30 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 1.55 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.06 Other | | 0.1443 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1526955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526955 -330.4244 -330.4244 -226.6771 -140.5417 67.473678 -606.96328 -330.4244 0 1527000 -330.42855 -330.42855 -6.3548424 -4.0976112 9.2990865 -24.266003 -330.42855 0 1527100 -330.42866 -330.42866 -2.5919931 -1.2453245 -4.5383621 -1.9922928 -330.42866 0 1527200 -330.42866 -330.42866 -1.392939 -0.58008586 -2.0609972 -1.5377338 -330.42866 0 1527300 -330.42866 -330.42866 -0.78154068 -0.52253013 -0.46862424 -1.3534677 -330.42866 0 1527400 -330.42867 -330.42867 0.83351016 0.34231021 1.1147239 1.0434963 -330.42867 0 1527500 -330.42867 -330.42867 0.32143834 0.79517619 -0.056151372 0.2252902 -330.42867 0 1527600 -330.42867 -330.42867 0.34390786 0.074749651 0.55368224 0.4032917 -330.42867 0 1527700 -330.42867 -330.42867 -0.12892657 -0.4559369 0.36508589 -0.29592871 -330.42867 0 1527800 -330.42867 -330.42867 -0.019843225 -0.010703161 -0.057629575 0.0088030599 -330.42867 0 1527900 -330.42867 -330.42867 -6.5888967e-05 -0.00034495537 -0.00054428393 0.00069157239 -330.42867 0 1528000 -330.42867 -330.42867 -6.7578615e-06 -3.1014489e-05 -1.3667213e-05 2.4408118e-05 -330.42867 0 1528062 -330.42867 -330.42867 -1.4442682e-06 -1.1176019e-06 -1.3955122e-06 -1.8196905e-06 -330.42867 0 Loop time of 1.56356 on 1 procs for 1107 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424400789 -330.428665578 -330.428665578 Force two-norm initial, final = 0.80938 3.28927e-09 Force max component initial, final = 0.751893 2.25464e-09 Final line search alpha, max atom move = 1 2.25464e-09 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 83.88 Neigh | 0.056072 | 0.056072 | 0.056072 | 0.0 | 3.59 Comm | 0.050511 | 0.050511 | 0.050511 | 0.0 | 3.23 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.07 Other | | 0.1442 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 1528062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528062 -330.4564 -330.4564 -92.770257 -133.86631 113.85983 -258.30429 -330.4564 0 1528100 -330.45733 -330.45733 -49.340618 -53.821648 -60.313636 -33.886569 -330.45733 0 1528200 -330.45738 -330.45738 -8.9425246 -9.3279183 2.905931 -20.405586 -330.45738 0 1528300 -330.45739 -330.45739 0.92153453 0.27503211 1.7240843 0.7654872 -330.45739 0 1528400 -330.45739 -330.45739 0.54293825 0.56366016 0.78773228 0.27742231 -330.45739 0 1528500 -330.45739 -330.45739 0.40572725 0.40249411 0.5872817 0.22740596 -330.45739 0 1528600 -330.45739 -330.45739 0.03671216 0.054071112 0.11521211 -0.059146744 -330.45739 0 1528700 -330.45739 -330.45739 0.030940776 0.082378515 0.044089505 -0.033645691 -330.45739 0 1528800 -330.45739 -330.45739 0.0058762423 -0.0046903252 0.029300709 -0.0069816572 -330.45739 0 1528900 -330.45739 -330.45739 0.0038654886 0.0077216369 -0.00082995265 0.0047047816 -330.45739 0 1529000 -330.45739 -330.45739 6.9115795e-05 2.3942362e-06 2.4837884e-05 0.00018011527 -330.45739 0 1529100 -330.45739 -330.45739 4.9045853e-07 3.023148e-06 3.2504921e-06 -4.8022644e-06 -330.45739 0 1529200 -330.45739 -330.45739 -4.2992214e-08 -5.2622202e-08 -3.9007873e-08 -3.7346567e-08 -330.45739 0 1529250 -330.45739 -330.45739 1.4647099e-08 1.773045e-08 9.667064e-09 1.6543783e-08 -330.45739 0 Loop time of 1.69231 on 1 procs for 1188 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 = -330.456403576 -330.457388398 -330.457388398 Force two-norm initial, final = 0.401254 3.79026e-11 Force max component initial, final = 0.319913 2.19594e-11 Final line search alpha, max atom move = 1 2.19594e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 84.99 Neigh | 0.044468 | 0.044468 | 0.044468 | 0.0 | 2.63 Comm | 0.041238 | 0.041238 | 0.041238 | 0.0 | 2.44 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.07 Other | | 0.167 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 116 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 : 1529250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529250 -330.46067 -330.46067 50.34632 -128.92567 171.26451 108.70013 -330.46067 0 1529300 -330.46089 -330.46089 -0.14675642 -1.5836388 -0.47751451 1.620884 -330.46089 0 1529400 -330.4609 -330.4609 -0.010815107 0.16879693 -0.10889138 -0.092350862 -330.4609 0 1529500 -330.4609 -330.4609 -0.21938044 -0.23755633 -0.079235819 -0.34134915 -330.4609 0 1529600 -330.4609 -330.4609 -0.4602822 -0.47522347 -0.77743296 -0.12819017 -330.4609 0 1529700 -330.4609 -330.4609 -0.0016410937 -0.00095287151 -0.0054512414 0.001480832 -330.4609 0 1529800 -330.4609 -330.4609 -0.0015197103 -0.0011233468 -0.0022681589 -0.0011676252 -330.4609 0 1529900 -330.4609 -330.4609 -0.00078109941 -0.00138142 -0.0017512878 0.00078940958 -330.4609 0 1529939 -330.4609 -330.4609 0.00023754138 -4.2592804e-05 -0.00050777711 0.0012629941 -330.4609 0 Loop time of 0.973386 on 1 procs for 689 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4606664 -330.46089675 -330.46089675 Force two-norm initial, final = 0.302414 1.75316e-06 Force max component initial, final = 0.212093 1.56406e-06 Final line search alpha, max atom move = 1 1.56406e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82861 | 0.82861 | 0.82861 | 0.0 | 85.13 Neigh | 0.012764 | 0.012764 | 0.012764 | 0.0 | 1.31 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 1.94 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.08 Other | | 0.1122 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1529939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529939 -330.44056 -330.44056 160.46152 -144.39082 219.44393 406.33145 -330.44056 0 1530000 -330.44199 -330.44199 -5.6352024 -3.6916745 -13.06533 -0.14860306 -330.44199 0 1530100 -330.44202 -330.44202 2.9188592 6.1727059 1.1059123 1.4779595 -330.44202 0 1530200 -330.44202 -330.44202 0.17791543 -0.076108879 0.36903499 0.24082019 -330.44202 0 1530259 -330.44202 -330.44202 -0.0099605405 -0.021997194 0.0023247844 -0.010209211 -330.44202 0 Loop time of 0.288713 on 1 procs for 320 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440564515 -330.442024234 -330.442024234 Force two-norm initial, final = 0.618046 3.14002e-05 Force max component initial, final = 0.503219 2.72536e-05 Final line search alpha, max atom move = 1 2.72536e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22908 | 0.22908 | 0.22908 | 0.0 | 79.35 Neigh | 0.023181 | 0.023181 | 0.023181 | 0.0 | 8.03 Comm | 0.0094495 | 0.0094495 | 0.0094495 | 0.0 | 3.27 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.12 Other | | 0.02662 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530259 -330.40424 -330.40424 209.07095 -163.94072 231.59674 559.55684 -330.40424 0 1530300 -330.40672 -330.40672 22.27691 91.716352 31.18532 -56.070942 -330.40672 0 1530400 -330.40678 -330.40678 5.4061171 0.9113566 20.87553 -5.5685355 -330.40678 0 1530500 -330.40679 -330.40679 0.87226167 0.39875211 0.52448822 1.6935447 -330.40679 0 1530600 -330.40679 -330.40679 0.40649374 0.14761802 0.60578758 0.46607563 -330.40679 0 1530700 -330.40679 -330.40679 0.0098745708 0.011112116 0.014663676 0.0038479203 -330.40679 0 1530765 -330.40679 -330.40679 -0.0086600192 -0.0087127471 -0.0066300343 -0.010637276 -330.40679 0 Loop time of 0.661805 on 1 procs for 506 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 = -330.404241757 -330.40678841 -330.40678841 Force two-norm initial, final = 0.804294 1.89616e-05 Force max component initial, final = 0.693059 1.31732e-05 Final line search alpha, max atom move = 1 1.31732e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5506 | 0.5506 | 0.5506 | 0.0 | 83.20 Neigh | 0.030773 | 0.030773 | 0.030773 | 0.0 | 4.65 Comm | 0.023879 | 0.023879 | 0.023879 | 0.0 | 3.61 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.08 Other | | 0.05591 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1530765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530765 -330.4455 -330.4455 -169.49342 -33.414896 -3.4897433 -471.57562 -330.4455 0 1530800 -330.44753 -330.44753 -11.524894 -17.932059 -7.1687102 -9.4739119 -330.44753 0 1530900 -330.44761 -330.44761 2.1568327 -0.022645479 1.9756684 4.5174751 -330.44761 0 1531000 -330.44761 -330.44761 1.0881042 1.9474313 1.5512957 -0.2344145 -330.44761 0 1531100 -330.44761 -330.44761 1.6884981 -0.33394281 2.6447712 2.754666 -330.44761 0 1531200 -330.44761 -330.44761 -0.22095508 -0.35798211 -0.2414657 -0.063417436 -330.44761 0 1531300 -330.44761 -330.44761 -0.0043634747 -0.010099385 -0.019020267 0.016029228 -330.44761 0 1531400 -330.44761 -330.44761 -0.0014861953 -0.0068479722 -0.00025618801 0.0026455743 -330.44761 0 1531500 -330.44761 -330.44761 0.00035614217 0.00031992405 0.00038913648 0.000359366 -330.44761 0 1531600 -330.44761 -330.44761 6.1388453e-09 1.1030019e-08 1.207272e-09 6.1792448e-09 -330.44761 0 1531624 -330.44761 -330.44761 6.8055856e-08 5.8395118e-08 5.7741989e-08 8.8030462e-08 -330.44761 0 Loop time of 1.23196 on 1 procs for 859 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 = -330.445496701 -330.447611917 -330.447611917 Force two-norm initial, final = 0.611502 1.58685e-10 Force max component initial, final = 0.584167 1.09065e-10 Final line search alpha, max atom move = 1 1.09065e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95675 | 0.95675 | 0.95675 | 0.0 | 77.66 Neigh | 0.043031 | 0.043031 | 0.043031 | 0.0 | 3.49 Comm | 0.036814 | 0.036814 | 0.036814 | 0.0 | 2.99 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.07 Other | | 0.1944 | | | 15.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1531624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531624 -330.40503 -330.40503 199.22454 -185.40149 237.6379 545.4372 -330.40503 0 1531700 -330.40745 -330.40745 -23.307162 -39.514734 -32.067158 1.6604068 -330.40745 0 1531800 -330.40747 -330.40747 0.4154115 0.25657715 0.60899118 0.38066618 -330.40747 0 1531900 -330.40747 -330.40747 0.017154942 -0.16432056 -0.2559488 0.47173418 -330.40747 0 1532000 -330.40747 -330.40747 0.0027347191 -0.080172098 0.095033659 -0.0066574032 -330.40747 0 1532100 -330.40747 -330.40747 -4.2257171e-05 -0.00082411068 -0.00022685073 0.00092418989 -330.40747 0 1532200 -330.40747 -330.40747 -6.3206398e-05 -0.00011571148 -0.0001371754 6.3267686e-05 -330.40747 0 1532300 -330.40747 -330.40747 -5.331306e-08 5.5841664e-08 -1.3499991e-07 -8.0780936e-08 -330.40747 0 1532400 -330.40747 -330.40747 6.848098e-08 1.0931204e-07 2.1323597e-08 7.4807298e-08 -330.40747 0 1532450 -330.40747 -330.40747 2.3967877e-08 4.6335551e-08 3.2403494e-10 2.5244046e-08 -330.40747 0 Loop time of 0.933905 on 1 procs for 826 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405025704 -330.407467398 -330.407467398 Force two-norm initial, final = 0.79823 7.13583e-11 Force max component initial, final = 0.675577 5.74168e-11 Final line search alpha, max atom move = 1 5.74168e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81762 | 0.81762 | 0.81762 | 0.0 | 87.55 Neigh | 0.023763 | 0.023763 | 0.023763 | 0.0 | 2.54 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 2.08 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.08 Other | | 0.0722 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 1532450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532450 -330.36017 -330.36017 197.08957 -174.50284 214.30301 551.46855 -330.36017 0 1532500 -330.36254 -330.36254 15.094656 -53.959818 50.779503 48.464284 -330.36254 0 1532600 -330.36258 -330.36258 -0.089626012 -0.17068584 -0.18294209 0.084749894 -330.36258 0 1532700 -330.36258 -330.36258 -0.023172289 0.76269954 -0.032618843 -0.79959757 -330.36258 0 1532800 -330.36258 -330.36258 -0.0015665504 -0.010709363 -0.014040317 0.020050029 -330.36258 0 1532900 -330.36258 -330.36258 -0.0026307248 -0.0037465113 -0.0017638171 -0.0023818461 -330.36258 0 1533000 -330.36258 -330.36258 -1.2112513e-05 2.2839257e-05 -6.0212837e-05 1.0360391e-06 -330.36258 0 1533100 -330.36258 -330.36258 -4.0113895e-08 1.0680199e-07 2.1959478e-07 -4.4673845e-07 -330.36258 0 1533200 -330.36258 -330.36258 -1.2097358e-09 -1.5873638e-09 -3.3815303e-09 1.3396867e-09 -330.36258 0 1533208 -330.36258 -330.36258 3.2801849e-08 2.9322311e-08 3.0069387e-08 3.9013848e-08 -330.36258 0 Loop time of 0.712033 on 1 procs for 758 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 = -330.360168292 -330.362577508 -330.362577508 Force two-norm initial, final = 0.79105 7.1366e-11 Force max component initial, final = 0.683137 4.83216e-11 Final line search alpha, max atom move = 1 4.83216e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56688 | 0.56688 | 0.56688 | 0.0 | 79.61 Neigh | 0.022484 | 0.022484 | 0.022484 | 0.0 | 3.16 Comm | 0.029987 | 0.029987 | 0.029987 | 0.0 | 4.21 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.10 Other | | 0.0918 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1533208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533208 -330.31624 -330.31624 182.87401 -140.97306 182.58907 507.00603 -330.31624 0 1533300 -330.31822 -330.31822 -1.9115927 4.9602888 0.45370313 -11.14877 -330.31822 0 1533400 -330.31824 -330.31824 -0.094554811 0.064252468 -0.25034434 -0.097572557 -330.31824 0 1533500 -330.31824 -330.31824 -0.074464501 -0.12255311 0.23639926 -0.33723966 -330.31824 0 1533600 -330.31824 -330.31824 -0.0013445155 -0.02214464 0.04816356 -0.030052466 -330.31824 0 1533700 -330.31824 -330.31824 -5.5389337e-06 9.8050603e-05 -0.00017286764 5.8200239e-05 -330.31824 0 1533800 -330.31824 -330.31824 -4.0990496e-05 -4.069796e-05 -3.3928234e-05 -4.8345293e-05 -330.31824 0 1533900 -330.31824 -330.31824 -1.548426e-08 1.798705e-07 -1.9829979e-07 -2.8023491e-08 -330.31824 0 1534000 -330.31824 -330.31824 3.38137e-08 6.8503607e-08 3.2096141e-08 8.4135262e-10 -330.31824 0 1534026 -330.31824 -330.31824 -8.575835e-10 2.3551176e-09 -8.0152767e-10 -4.1263404e-09 -330.31824 0 Loop time of 1.04973 on 1 procs for 818 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 = -330.316243403 -330.3182386 -330.3182386 Force two-norm initial, final = 0.715104 6.66478e-12 Force max component initial, final = 0.628139 5.11158e-12 Final line search alpha, max atom move = 1 5.11158e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89787 | 0.89787 | 0.89787 | 0.0 | 85.53 Neigh | 0.043218 | 0.043218 | 0.043218 | 0.0 | 4.12 Comm | 0.033341 | 0.033341 | 0.033341 | 0.0 | 3.18 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.08 Other | | 0.07434 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1534026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534026 -330.27732 -330.27732 163.29316 -85.348147 146.77197 428.45564 -330.27732 0 1534100 -330.27872 -330.27872 8.038147 2.9217103 4.2429479 16.949783 -330.27872 0 1534200 -330.27873 -330.27873 -0.87977054 -1.3548344 -0.01398758 -1.2704896 -330.27873 0 1534300 -330.27874 -330.27874 -0.40652242 -1.157867 0.56277194 -0.62447226 -330.27874 0 1534400 -330.27874 -330.27874 -0.11549021 0.48266288 -0.72343672 -0.10569679 -330.27874 0 1534500 -330.27874 -330.27874 -0.066286599 -0.036081052 -0.1211772 -0.041601547 -330.27874 0 1534600 -330.27874 -330.27874 -0.062783628 -0.060751611 -0.07634264 -0.051256632 -330.27874 0 1534700 -330.27874 -330.27874 -0.0051942994 -0.0040330898 0.015165976 -0.026715784 -330.27874 0 1534800 -330.27874 -330.27874 0.00013418855 0.0001367622 0.00013029097 0.00013551248 -330.27874 0 1534900 -330.27874 -330.27874 -3.993845e-08 1.0219108e-07 -1.1231084e-07 -1.0969559e-07 -330.27874 0 1534942 -330.27874 -330.27874 -3.3139974e-08 -4.924732e-08 -6.0263407e-08 1.0090804e-08 -330.27874 0 Loop time of 0.995086 on 1 procs for 916 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 = -330.277318872 -330.278735569 -330.278735569 Force two-norm initial, final = 0.592647 1.23035e-10 Force max component initial, final = 0.530887 7.46757e-11 Final line search alpha, max atom move = 1 7.46757e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80239 | 0.80239 | 0.80239 | 0.0 | 80.64 Neigh | 0.053733 | 0.053733 | 0.053733 | 0.0 | 5.40 Comm | 0.035125 | 0.035125 | 0.035125 | 0.0 | 3.53 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.09 Other | | 0.1028 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534942 -330.24655 -330.24655 135.84411 -25.083957 107.4427 325.17358 -330.24655 0 1535000 -330.24736 -330.24736 -6.4307627 -5.2469399 -3.0352039 -11.010144 -330.24736 0 1535100 -330.24737 -330.24737 -0.037272504 -0.011001425 -0.062732065 -0.038084022 -330.24737 0 1535200 -330.24737 -330.24737 -0.28921706 -0.15157356 -0.47682508 -0.23925254 -330.24737 0 1535300 -330.24737 -330.24737 -0.00066176422 -0.00096553267 -0.00049931018 -0.00052044982 -330.24737 0 1535400 -330.24737 -330.24737 -2.1910548e-06 -1.3510184e-05 -1.0749233e-05 1.7686253e-05 -330.24737 0 1535500 -330.24737 -330.24737 2.382595e-07 6.7668807e-08 3.3500964e-07 3.1210004e-07 -330.24737 0 1535550 -330.24737 -330.24737 7.4496684e-09 5.6057233e-09 1.8489542e-09 1.4894328e-08 -330.24737 0 Loop time of 0.936515 on 1 procs for 608 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 = -330.246546112 -330.247373377 -330.247373377 Force two-norm initial, final = 0.44248 2.09995e-11 Force max component initial, final = 0.40296 1.84566e-11 Final line search alpha, max atom move = 1 1.84566e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77576 | 0.77576 | 0.77576 | 0.0 | 82.83 Neigh | 0.028003 | 0.028003 | 0.028003 | 0.0 | 2.99 Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 1.52 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.07 Other | | 0.1177 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1535550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535550 -330.22598 -330.22598 92.24982 11.162458 64.218817 201.36819 -330.22598 0 1535600 -330.22631 -330.22631 2.548258 2.945767 2.5465693 2.1524377 -330.22631 0 1535700 -330.22631 -330.22631 0.33033958 1.2654722 0.26515318 -0.5396066 -330.22631 0 1535800 -330.22631 -330.22631 -0.0085433859 -0.028730487 0.012956624 -0.0098562952 -330.22631 0 1535824 -330.22631 -330.22631 -0.0045571871 -0.0046103245 -0.0041550651 -0.0049061718 -330.22631 0 Loop time of 0.218397 on 1 procs for 274 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.22597723 -330.226313135 -330.226313135 Force two-norm initial, final = 0.273486 1.10335e-05 Force max component initial, final = 0.249564 6.08039e-06 Final line search alpha, max atom move = 1 6.08039e-06 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17644 | 0.17644 | 0.17644 | 0.0 | 80.79 Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 6.97 Comm | 0.0069466 | 0.0069466 | 0.0069466 | 0.0 | 3.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.11 Other | | 0.0195 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535824 -330.21654 -330.21654 29.46395 7.5640681 18.335627 62.492156 -330.21654 0 1535900 -330.21659 -330.21659 -0.13596922 -0.091891157 -0.21768243 -0.098334092 -330.21659 0 1536000 -330.21659 -330.21659 -0.18781383 0.25904317 0.49149056 -1.3139752 -330.21659 0 1536100 -330.21659 -330.21659 -0.047009232 -0.037669394 -0.22590765 0.12254935 -330.21659 0 1536200 -330.21659 -330.21659 0.0007829254 0.0052650512 -0.0036878243 0.00077154927 -330.21659 0 1536300 -330.21659 -330.21659 8.9265417e-06 -3.6473496e-05 -2.0472503e-05 8.3725624e-05 -330.21659 0 1536400 -330.21659 -330.21659 -4.1440809e-07 -1.7302024e-06 7.307585e-07 -2.4378042e-07 -330.21659 0 1536500 -330.21659 -330.21659 8.0811054e-10 4.7960391e-09 3.1803927e-09 -5.5521002e-09 -330.21659 0 1536600 -330.21659 -330.21659 2.5862872e-09 -1.6600096e-08 -3.2178735e-09 2.7576831e-08 -330.21659 0 1536668 -330.21659 -330.21659 -2.5827304e-09 -2.3749293e-09 -3.4838719e-09 -1.88939e-09 -330.21659 0 Loop time of 1.02964 on 1 procs for 844 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 = -330.216544708 -330.216593893 -330.216593893 Force two-norm initial, final = 0.0866288 7.23375e-12 Force max component initial, final = 0.0774548 4.31815e-12 Final line search alpha, max atom move = 1 4.31815e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8587 | 0.8587 | 0.8587 | 0.0 | 83.40 Neigh | 0.012487 | 0.012487 | 0.012487 | 0.0 | 1.21 Comm | 0.02806 | 0.02806 | 0.02806 | 0.0 | 2.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.08 Other | | 0.1294 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536668 -330.21847 -330.21847 -42.395394 -18.625546 -27.867053 -80.693583 -330.21847 0 1536700 -330.21852 -330.21852 11.25937 9.0719509 12.065935 12.640224 -330.21852 0 1536800 -330.21852 -330.21852 -0.17140915 -0.33808002 0.042563001 -0.21871044 -330.21852 0 1536900 -330.21852 -330.21852 -0.015679649 0.038906223 -0.018130621 -0.06781455 -330.21852 0 1537000 -330.21852 -330.21852 -0.047960769 0.098898131 -0.17373818 -0.069042261 -330.21852 0 1537100 -330.21852 -330.21852 0.0013635101 0.018717225 -0.0056588941 -0.0089678009 -330.21852 0 1537116 -330.21852 -330.21852 -0.00084857203 -0.00024377266 0.00022994948 -0.0025318929 -330.21852 0 Loop time of 0.689947 on 1 procs for 448 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.218465938 -330.218519075 -330.218519075 Force two-norm initial, final = 0.112078 3.58785e-06 Force max component initial, final = 0.100017 3.13817e-06 Final line search alpha, max atom move = 1 3.13817e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59952 | 0.59952 | 0.59952 | 0.0 | 86.89 Neigh | 0.0096054 | 0.0096054 | 0.0096054 | 0.0 | 1.39 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 1.63 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.07 Other | | 0.069 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1537116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537116 -330.23161 -330.23161 -104.30631 -26.609422 -71.858109 -214.45139 -330.23161 0 1537200 -330.23195 -330.23195 0.47438122 0.061148368 -0.36496195 1.7269572 -330.23195 0 1537300 -330.23195 -330.23195 0.6416484 1.4671881 0.86927987 -0.41152272 -330.23195 0 1537400 -330.23196 -330.23196 0.31563537 0.69150766 0.21925984 0.036138605 -330.23196 0 1537500 -330.23196 -330.23196 -0.18692613 -0.11987909 -0.25084178 -0.1900575 -330.23196 0 1537536 -330.23196 -330.23196 0.055947799 0.042131953 0.072990728 0.052720715 -330.23196 0 Loop time of 0.659489 on 1 procs for 420 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 = -330.23160964 -330.231955221 -330.231955221 Force two-norm initial, final = 0.291883 0.000151091 Force max component initial, final = 0.265795 9.04574e-05 Final line search alpha, max atom move = 1 9.04574e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54269 | 0.54269 | 0.54269 | 0.0 | 82.29 Neigh | 0.026625 | 0.026625 | 0.026625 | 0.0 | 4.04 Comm | 0.010921 | 0.010921 | 0.010921 | 0.0 | 1.66 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.08 Other | | 0.07864 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1537536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537536 -330.25529 -330.25529 -146.57451 2.9443014 -111.75008 -330.91776 -330.25529 0 1537600 -330.2561 -330.2561 -1.842519 -10.554065 2.2061404 2.820367 -330.2561 0 1537700 -330.25613 -330.25613 -0.3713906 -2.8329052 0.99906868 0.71966478 -330.25613 0 1537800 -330.25613 -330.25613 -0.010307188 0.40641288 -0.32517518 -0.11215927 -330.25613 0 1537900 -330.25613 -330.25613 0.089141727 0.11063989 0.069916057 0.086869231 -330.25613 0 1538000 -330.25613 -330.25613 -5.6434801e-06 -8.8749309e-06 -4.9965792e-06 -3.0589302e-06 -330.25613 0 1538100 -330.25613 -330.25613 -1.6999608e-07 8.978547e-08 -1.1043536e-07 -4.8933834e-07 -330.25613 0 1538200 -330.25613 -330.25613 -1.6073963e-10 2.6696118e-09 2.7085912e-09 -5.8604219e-09 -330.25613 0 1538250 -330.25613 -330.25613 -7.8348797e-09 -1.3578419e-08 -1.0289628e-08 3.6340776e-10 -330.25613 0 Loop time of 0.660013 on 1 procs for 714 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 = -330.255285967 -330.256126953 -330.256126953 Force two-norm initial, final = 0.447975 2.19018e-11 Force max component initial, final = 0.410109 1.68251e-11 Final line search alpha, max atom move = 1 1.68251e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54208 | 0.54208 | 0.54208 | 0.0 | 82.13 Neigh | 0.036343 | 0.036343 | 0.036343 | 0.0 | 5.51 Comm | 0.020126 | 0.020126 | 0.020126 | 0.0 | 3.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.12 Other | | 0.06056 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538250 -330.28784 -330.28784 -173.33954 56.403285 -147.16313 -429.25878 -330.28784 0 1538300 -330.28924 -330.28924 -3.2399551 -3.0441896 -0.90798844 -5.7676874 -330.28924 0 1538400 -330.28929 -330.28929 -0.4942031 2.7377712 -0.87248798 -3.3478926 -330.28929 0 1538500 -330.28929 -330.28929 -0.039046718 -0.061621384 0.10927774 -0.16479651 -330.28929 0 1538600 -330.28929 -330.28929 -0.029729626 -0.027119003 -0.036282495 -0.025787378 -330.28929 0 1538700 -330.28929 -330.28929 -0.0037015068 -0.0038232876 -0.0039962394 -0.0032849933 -330.28929 0 1538763 -330.28929 -330.28929 9.5757045e-05 1.0287908e-05 0.00011842832 0.00015855491 -330.28929 0 Loop time of 0.848145 on 1 procs for 513 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287839095 -330.28928889 -330.28928889 Force two-norm initial, final = 0.585948 3.13442e-07 Force max component initial, final = 0.53192 1.9649e-07 Final line search alpha, max atom move = 1 1.9649e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68545 | 0.68545 | 0.68545 | 0.0 | 80.82 Neigh | 0.042403 | 0.042403 | 0.042403 | 0.0 | 5.00 Comm | 0.045033 | 0.045033 | 0.045033 | 0.0 | 5.31 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.06 Other | | 0.07463 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538763 -330.32664 -330.32664 -193.21695 107.39919 -178.91684 -508.13321 -330.32664 0 1538800 -330.32864 -330.32864 0.59962786 -3.5016226 -2.4374851 7.7379913 -330.32864 0 1538900 -330.32873 -330.32873 1.912227 1.8920562 1.3476119 2.4970128 -330.32873 0 1539000 -330.32873 -330.32873 0.31032441 0.84775923 -0.18510194 0.26831595 -330.32873 0 1539100 -330.32873 -330.32873 -0.037471312 -0.20067522 0.34080828 -0.252547 -330.32873 0 1539200 -330.32873 -330.32873 0.015990703 0.019862619 0.010469657 0.017639834 -330.32873 0 1539300 -330.32873 -330.32873 0.00034504001 0.00028763449 0.00029488025 0.00045260528 -330.32873 0 1539400 -330.32873 -330.32873 3.1818608e-06 4.2293187e-06 2.7613965e-06 2.5548672e-06 -330.32873 0 1539483 -330.32873 -330.32873 1.2229953e-09 2.4715515e-09 2.66305e-09 -1.4656155e-09 -330.32873 0 Loop time of 0.867427 on 1 procs for 720 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 = -330.326644822 -330.32872681 -330.32872681 Force two-norm initial, final = 0.702777 2.43961e-11 Force max component initial, final = 0.62957 5.0639e-12 Final line search alpha, max atom move = 1 5.0639e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7146 | 0.7146 | 0.7146 | 0.0 | 82.38 Neigh | 0.025683 | 0.025683 | 0.025683 | 0.0 | 2.96 Comm | 0.019507 | 0.019507 | 0.019507 | 0.0 | 2.25 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Other | | 0.1068 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 1539483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539483 -330.36825 -330.36825 -207.98594 140.37674 -207.50315 -556.83141 -330.36825 0 1539500 -330.37047 -330.37047 -4.4376681 -3.7056523 -23.970096 14.362744 -330.37047 0 1539600 -330.37083 -330.37083 -3.8398922 -6.4274252 -7.9720888 2.8798374 -330.37083 0 1539700 -330.37083 -330.37083 -0.82445491 0.81986296 -2.3797552 -0.91347244 -330.37083 0 1539800 -330.37083 -330.37083 -0.89067088 -0.45373367 -1.8496783 -0.36860069 -330.37083 0 1539900 -330.37083 -330.37083 -0.27248363 -0.27278966 -0.45125179 -0.093409426 -330.37083 0 1540000 -330.37083 -330.37083 -0.20593423 -0.33924919 0.0033587541 -0.28191224 -330.37083 0 1540100 -330.37083 -330.37083 -0.028113908 0.030320451 -0.086077759 -0.028584415 -330.37083 0 1540200 -330.37083 -330.37083 0.030337532 0.083192336 -0.018289198 0.026109458 -330.37083 0 1540300 -330.37083 -330.37083 9.3083645e-05 0.00073701162 -0.00077700957 0.00031924889 -330.37083 0 1540400 -330.37083 -330.37083 1.40596e-06 1.283917e-05 -5.4452482e-05 4.5831192e-05 -330.37083 0 1540494 -330.37083 -330.37083 -4.0611091e-08 1.77648e-06 -2.2352847e-07 -1.6747848e-06 -330.37083 0 Loop time of 1.84201 on 1 procs for 1011 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 = -330.368252093 -330.37083338 -330.37083338 Force two-norm initial, final = 0.780093 3.23676e-09 Force max component initial, final = 0.689798 2.19973e-09 Final line search alpha, max atom move = 1 2.19973e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.581 | 1.581 | 1.581 | 0.0 | 85.83 Neigh | 0.065625 | 0.065625 | 0.065625 | 0.0 | 3.56 Comm | 0.04042 | 0.04042 | 0.04042 | 0.0 | 2.19 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.06 Other | | 0.1537 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 1540494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540494 -330.4081 -330.4081 -208.13464 158.2043 -229.95382 -552.65439 -330.4081 0 1540500 -330.41004 -330.41004 245.13672 258.26141 210.44612 266.70264 -330.41004 0 1540600 -330.41076 -330.41076 -7.4180906 -4.7361406 -11.728692 -5.7894394 -330.41076 0 1540700 -330.41078 -330.41078 0.024328786 0.21621604 -0.036464435 -0.10676525 -330.41078 0 1540800 -330.41078 -330.41078 -0.18563424 -0.44118857 0.027724527 -0.14343867 -330.41078 0 1540900 -330.41078 -330.41078 -0.015413841 -0.015777041 -0.017229189 -0.013235294 -330.41078 0 1541000 -330.41078 -330.41078 4.6548492e-05 0.00016154757 -0.00059125109 0.000569349 -330.41078 0 1541100 -330.41078 -330.41078 6.3862865e-06 8.8080167e-06 2.3889753e-06 7.9618676e-06 -330.41078 0 1541179 -330.41078 -330.41078 1.3058568e-07 1.4258603e-07 1.1056358e-07 1.3860743e-07 -330.41078 0 Loop time of 1.34059 on 1 procs for 685 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 = -330.40809886 -330.410777644 -330.410777644 Force two-norm initial, final = 0.790078 2.83445e-10 Force max component initial, final = 0.684507 1.76517e-10 Final line search alpha, max atom move = 1 1.76517e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0424 | 1.0424 | 1.0424 | 0.0 | 77.75 Neigh | 0.11035 | 0.11035 | 0.11035 | 0.0 | 8.23 Comm | 0.045415 | 0.045415 | 0.045415 | 0.0 | 3.39 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.1414 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1541179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541179 -330.43989 -330.43989 -179.79077 168.34288 -240.05941 -467.65579 -330.43989 0 1541200 -330.44172 -330.44172 28.123737 105.90418 -39.555684 18.022717 -330.44172 0 1541300 -330.442 -330.442 -5.8051286 4.875326 -13.403971 -8.8867412 -330.442 0 1541400 -330.44201 -330.44201 0.090592296 0.78692815 2.0250924 -2.5402437 -330.44201 0 1541500 -330.44201 -330.44201 -0.0091898185 -0.1130938 0.044137392 0.041386952 -330.44201 0 1541600 -330.44201 -330.44201 0.0068356054 0.0055684317 0.0090438271 0.0058945574 -330.44201 0 1541700 -330.44201 -330.44201 -7.2360108e-07 -7.6941739e-07 -9.244975e-07 -4.7688835e-07 -330.44201 0 1541800 -330.44201 -330.44201 -2.4188843e-08 -2.9459094e-08 -3.4224611e-08 -8.8828236e-09 -330.44201 0 1541823 -330.44201 -330.44201 3.4192048e-08 4.0402892e-08 2.1990472e-08 4.0182781e-08 -330.44201 0 Loop time of 1.22037 on 1 procs for 644 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.439892469 -330.442006611 -330.442006611 Force two-norm initial, final = 0.703085 7.73721e-11 Force max component initial, final = 0.579129 5.00082e-11 Final line search alpha, max atom move = 1 5.00082e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92747 | 0.92747 | 0.92747 | 0.0 | 76.00 Neigh | 0.090133 | 0.090133 | 0.090133 | 0.0 | 7.39 Comm | 0.071899 | 0.071899 | 0.071899 | 0.0 | 5.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.13 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1541823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541823 -330.45573 -330.45573 -109.13422 175.21379 -228.85952 -273.75692 -330.45573 0 1541900 -330.45663 -330.45663 2.4876483 3.8573631 1.8651988 1.7403831 -330.45663 0 1542000 -330.45666 -330.45666 -1.5172078 -0.89887476 -0.76284331 -2.8899054 -330.45666 0 1542100 -330.45667 -330.45667 -0.43589254 -1.4167487 -0.15185897 0.26093003 -330.45667 0 1542200 -330.45667 -330.45667 -1.4384386 -2.4037176 -0.31434422 -1.597254 -330.45667 0 1542300 -330.45667 -330.45667 0.12095129 0.1998493 0.10201157 0.060993003 -330.45667 0 1542400 -330.45667 -330.45667 0.066625701 0.094422059 -0.0048907107 0.11034575 -330.45667 0 1542500 -330.45667 -330.45667 0.052205752 0.047612761 0.066043768 0.042960726 -330.45667 0 1542600 -330.45667 -330.45667 -0.075507324 -0.10993995 -0.066321118 -0.050260904 -330.45667 0 1542700 -330.45667 -330.45667 -0.003719816 -0.0079656541 -0.0010409227 -0.0021528712 -330.45667 0 1542800 -330.45667 -330.45667 -4.1314683e-06 7.1888972e-06 -1.4483265e-06 -1.8134976e-05 -330.45667 0 1542900 -330.45667 -330.45667 -1.1278561e-06 -1.3067863e-06 -1.3771503e-06 -6.9963182e-07 -330.45667 0 1543000 -330.45667 -330.45667 1.9990397e-08 1.7624197e-08 3.1059679e-08 1.1287316e-08 -330.45667 0 1543006 -330.45667 -330.45667 3.2528144e-08 2.7814605e-08 2.281305e-08 4.6956775e-08 -330.45667 0 Loop time of 1.65615 on 1 procs for 1183 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45572816 -330.456665659 -330.456665659 Force two-norm initial, final = 0.503178 7.69231e-11 Force max component initial, final = 0.338959 5.81462e-11 Final line search alpha, max atom move = 1 5.81462e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3792 | 1.3792 | 1.3792 | 0.0 | 83.28 Neigh | 0.063351 | 0.063351 | 0.063351 | 0.0 | 3.83 Comm | 0.057906 | 0.057906 | 0.057906 | 0.0 | 3.50 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.08 Other | | 0.1542 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543006 -330.44806 -330.44806 18.429209 189.98281 -190.3136 55.618412 -330.44806 0 1543100 -330.44828 -330.44828 -1.8826609 -0.92116094 -4.6701823 -0.056639559 -330.44828 0 1543200 -330.44829 -330.44829 -0.19653168 -0.084990601 -0.1658565 -0.33874794 -330.44829 0 1543300 -330.44829 -330.44829 -0.20637992 0.018406685 -0.20209752 -0.43544894 -330.44829 0 1543400 -330.44829 -330.44829 -0.0072386249 -0.00092555291 -0.0081220404 -0.012668281 -330.44829 0 1543500 -330.44829 -330.44829 0.0011582349 0.0019514688 8.4687386e-05 0.0014385484 -330.44829 0 1543600 -330.44829 -330.44829 1.9836664e-07 4.0580665e-07 -2.0093559e-06 2.1986491e-06 -330.44829 0 1543700 -330.44829 -330.44829 -2.2727411e-07 -2.2232052e-07 -3.8967003e-07 -6.9831785e-08 -330.44829 0 1543731 -330.44829 -330.44829 -2.1531826e-08 -2.3465284e-07 -2.197061e-07 3.8976347e-07 -330.44829 0 Loop time of 1.25678 on 1 procs for 725 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 = -330.448060591 -330.448287266 -330.448287266 Force two-norm initial, final = 0.342812 6.55035e-10 Force max component initial, final = 0.235617 4.82534e-10 Final line search alpha, max atom move = 1 4.82534e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 82.86 Neigh | 0.030828 | 0.030828 | 0.030828 | 0.0 | 2.45 Comm | 0.031137 | 0.031137 | 0.031137 | 0.0 | 2.48 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.1525 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1543731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543731 -330.41083 -330.41083 240.44952 260.30453 -141.66944 602.71349 -330.41083 0 1543800 -330.41379 -330.41379 2.4250499 3.8339821 6.4911068 -3.0499392 -330.41379 0 1543900 -330.41383 -330.41383 0.78000159 2.1164154 1.1827147 -0.95912536 -330.41383 0 1544000 -330.41384 -330.41384 1.1166898 0.57465251 0.49320267 2.2822142 -330.41384 0 1544100 -330.41384 -330.41384 2.1507175 0.96499189 3.3558623 2.1312983 -330.41384 0 1544200 -330.41384 -330.41384 0.0095802605 0.0091686711 -0.026831401 0.046403511 -330.41384 0 1544300 -330.41384 -330.41384 -0.089851646 -0.081778132 0.20102782 -0.38880463 -330.41384 0 1544400 -330.41384 -330.41384 -0.052191633 -0.093400218 -0.034259718 -0.028914965 -330.41384 0 1544500 -330.41384 -330.41384 -0.062355424 -0.10590349 -0.032513135 -0.048649649 -330.41384 0 1544600 -330.41384 -330.41384 -0.00014071511 -0.00010502274 -0.00014214947 -0.00017497313 -330.41384 0 1544700 -330.41384 -330.41384 7.6118201e-08 5.4178835e-07 1.135444e-06 -1.4488778e-06 -330.41384 0 1544777 -330.41384 -330.41384 -2.8108926e-06 -3.2350313e-06 -2.9766555e-06 -2.220991e-06 -330.41384 0 Loop time of 1.60488 on 1 procs for 1046 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 = -330.41083072 -330.413837089 -330.413837089 Force two-norm initial, final = 0.85842 6.13532e-09 Force max component initial, final = 0.746199 4.00549e-09 Final line search alpha, max atom move = 1 4.00549e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4064 | 1.4064 | 1.4064 | 0.0 | 87.63 Neigh | 0.039378 | 0.039378 | 0.039378 | 0.0 | 2.45 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 1.60 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.06 Other | | 0.1321 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544777 -330.34612 -330.34612 408.88335 270.41814 -94.780151 1051.0121 -330.34612 0 1544800 -330.35353 -330.35353 -39.013997 -71.007486 6.1806848 -52.215189 -330.35353 0 1544900 -330.354 -330.354 -3.5786852 -14.486245 -16.731655 20.481844 -330.354 0 1545000 -330.35401 -330.35401 0.28939882 0.16591568 1.0530322 -0.35075144 -330.35401 0 1545100 -330.35401 -330.35401 0.40503839 1.1560783 -0.23347614 0.29251297 -330.35401 0 1545200 -330.35401 -330.35401 0.055013105 0.1258857 0.0070401683 0.032113442 -330.35401 0 1545300 -330.35401 -330.35401 -0.00086566798 0.0013584732 -0.00068696981 -0.0032685073 -330.35401 0 1545400 -330.35401 -330.35401 3.8795356e-05 8.7757268e-05 -5.4504215e-06 3.4079223e-05 -330.35401 0 1545487 -330.35401 -330.35401 -8.8179466e-08 -2.0004345e-06 -9.3924904e-07 2.6751451e-06 -330.35401 0 Loop time of 0.762767 on 1 procs for 710 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346124698 -330.354011195 -330.354011195 Force two-norm initial, final = 1.3981 4.35198e-09 Force max component initial, final = 1.30146 3.31174e-09 Final line search alpha, max atom move = 1 3.31174e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62352 | 0.62352 | 0.62352 | 0.0 | 81.74 Neigh | 0.062945 | 0.062945 | 0.062945 | 0.0 | 8.25 Comm | 0.018871 | 0.018871 | 0.018871 | 0.0 | 2.47 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.05658 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1545487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545487 -330.26419 -330.26419 482.57888 212.23508 -47.438534 1282.9401 -330.26419 0 1545500 -330.27395 -330.27395 -7.7490373 -47.352244 -8.442451 32.547583 -330.27395 0 1545600 -330.27529 -330.27529 -9.5130207 -7.2572363 -15.238399 -6.0434268 -330.27529 0 1545700 -330.27531 -330.27531 -0.78356452 -1.5448761 0.60991011 -1.4157276 -330.27531 0 1545800 -330.27531 -330.27531 -0.53123967 -0.19043823 -0.65201076 -0.75127001 -330.27531 0 1545900 -330.27531 -330.27531 0.0029648097 -0.0016311677 -0.026622528 0.037148125 -330.27531 0 1546000 -330.27531 -330.27531 0.0024878052 0.0024765506 0.0030765686 0.0019102964 -330.27531 0 1546061 -330.27531 -330.27531 -0.0016170145 0.0021139471 -0.0015896463 -0.0053753442 -330.27531 0 Loop time of 0.774587 on 1 procs for 574 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 = -330.264185445 -330.275311013 -330.275311013 Force two-norm initial, final = 1.67321 7.52676e-06 Force max component initial, final = 1.58911 6.65626e-06 Final line search alpha, max atom move = 1 6.65626e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60616 | 0.60616 | 0.60616 | 0.0 | 78.26 Neigh | 0.032182 | 0.032182 | 0.032182 | 0.0 | 4.15 Comm | 0.044998 | 0.044998 | 0.044998 | 0.0 | 5.81 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.09045 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1546061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546061 -330.17344 -330.17344 507.02981 141.38838 -7.1058217 1386.8069 -330.17344 0 1546100 -330.18571 -330.18571 -8.9785162 7.3891291 -55.27742 20.952743 -330.18571 0 1546200 -330.18597 -330.18597 0.81547579 2.7083791 2.6766072 -2.9385589 -330.18597 0 1546300 -330.18598 -330.18598 -0.46945446 -0.34573957 -0.50696384 -0.55565998 -330.18598 0 1546400 -330.18598 -330.18598 -0.071571123 -0.15973186 -0.0070911363 -0.047890372 -330.18598 0 1546500 -330.18598 -330.18598 -0.001620343 0.032071698 0.031965704 -0.068898431 -330.18598 0 1546600 -330.18598 -330.18598 -1.8898545e-05 -0.00010500406 2.0514609e-05 2.7793818e-05 -330.18598 0 1546665 -330.18598 -330.18598 0.00019379681 0.00017734178 0.00023344997 0.0001705987 -330.18598 0 Loop time of 1.04029 on 1 procs for 604 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 = -330.173439973 -330.18597634 -330.18597634 Force two-norm initial, final = 1.79369 4.22172e-07 Force max component initial, final = 1.71834 2.89378e-07 Final line search alpha, max atom move = 1 2.89378e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80129 | 0.80129 | 0.80129 | 0.0 | 77.03 Neigh | 0.069257 | 0.069257 | 0.069257 | 0.0 | 6.66 Comm | 0.049593 | 0.049593 | 0.049593 | 0.0 | 4.77 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.1194 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 108 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 : 1546665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546665 -330.08081 -330.08081 502.0386 76.526393 20.622349 1408.9671 -330.08081 0 1546700 -330.09293 -330.09293 13.601076 14.73154 13.068294 13.003393 -330.09293 0 1546800 -330.09332 -330.09332 -0.23948277 -2.970431 0.04063194 2.2113507 -330.09332 0 1546900 -330.09333 -330.09333 0.26759148 0.16999298 1.1836187 -0.55083728 -330.09333 0 1547000 -330.09333 -330.09333 -0.24179853 -0.30476889 -0.069610536 -0.35101616 -330.09333 0 1547100 -330.09333 -330.09333 -0.00089197647 -0.0028850176 0.030935647 -0.030726558 -330.09333 0 1547121 -330.09333 -330.09333 0.0012239766 -0.0002077708 0.0026667522 0.0012129486 -330.09333 0 Loop time of 0.371963 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.080812959 -330.093330396 -330.093330396 Force two-norm initial, final = 1.81539 3.91227e-06 Force max component initial, final = 1.74642 3.30668e-06 Final line search alpha, max atom move = 1 3.30668e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29481 | 0.29481 | 0.29481 | 0.0 | 79.26 Neigh | 0.03288 | 0.03288 | 0.03288 | 0.0 | 8.84 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 3.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.11 Other | | 0.03183 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1547121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547121 -329.99154 -329.99154 479.76084 28.416129 38.228325 1372.6381 -329.99154 0 1547200 -330.00298 -330.00298 13.296087 2.8495269 22.996369 14.042367 -330.00298 0 1547300 -330.00305 -330.00305 10.996738 8.9462682 11.576 12.467947 -330.00305 0 1547400 -330.00305 -330.00305 1.5213392 0.90190218 1.9822458 1.6798696 -330.00305 0 1547500 -330.00305 -330.00305 -0.065359971 -0.084242243 -0.048750593 -0.063087077 -330.00305 0 1547600 -330.00305 -330.00305 -0.0062284994 0.0044573438 -0.0029158778 -0.020226964 -330.00305 0 1547700 -330.00305 -330.00305 -0.001536826 -0.0015680163 -0.0016638634 -0.0013785982 -330.00305 0 1547800 -330.00305 -330.00305 -1.9877895e-07 8.1959083e-07 -1.3735745e-06 -4.2353152e-08 -330.00305 0 1547900 -330.00305 -330.00305 -2.1022768e-08 -2.3218522e-08 -2.6318811e-09 -3.7217901e-08 -330.00305 0 1548000 -330.00305 -330.00305 -1.7070923e-08 -1.1653183e-08 -2.34077e-08 -1.6151887e-08 -330.00305 0 1548003 -330.00305 -330.00305 1.4620513e-08 1.2481268e-08 2.9719644e-08 1.6606288e-09 -330.00305 0 Loop time of 1.45112 on 1 procs for 882 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 = -329.991541287 -330.003052574 -330.003052574 Force two-norm initial, final = 1.76565 4.22178e-11 Force max component initial, final = 1.70202 3.68638e-11 Final line search alpha, max atom move = 1 3.68638e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 85.38 Neigh | 0.040543 | 0.040543 | 0.040543 | 0.0 | 2.79 Comm | 0.040469 | 0.040469 | 0.040469 | 0.0 | 2.79 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.1301 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 100 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 : 1548003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548003 -329.90937 -329.90937 446.5896 0.24977283 49.452028 1290.067 -329.90937 0 1548100 -329.91921 -329.91921 -10.881164 -4.8920975 -14.90389 -12.847505 -329.91921 0 1548200 -329.91926 -329.91926 1.8796612 5.8731554 -2.7756717 2.5415 -329.91926 0 1548300 -329.91926 -329.91926 2.1268152 2.943672 0.070022286 3.3667514 -329.91926 0 1548400 -329.91927 -329.91927 -1.1614815 -4.2848718 0.40633026 0.39409716 -329.91927 0 1548500 -329.91927 -329.91927 -0.068582528 -0.31901918 0.022472851 0.090798747 -329.91927 0 1548600 -329.91927 -329.91927 -0.0001137792 0.00017056588 -0.0016545865 0.0011426831 -329.91927 0 1548700 -329.91927 -329.91927 -2.6603861e-05 -4.9932232e-05 -2.2159595e-05 -7.7197542e-06 -329.91927 0 Loop time of 1.36478 on 1 procs for 697 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 = -329.909374545 -329.919266628 -329.919266628 Force two-norm initial, final = 1.65841 6.98877e-08 Force max component initial, final = 1.60022 6.19716e-08 Final line search alpha, max atom move = 1 6.19716e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 77.30 Neigh | 0.15116 | 0.15116 | 0.15116 | 0.0 | 11.08 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 3.95 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.06 Other | | 0.1037 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 130 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 : 1548700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548700 -329.83659 -329.83659 398.9812 -21.353893 51.22316 1167.0743 -329.83659 0 1548800 -329.84445 -329.84445 -0.091732309 2.3486875 -2.9448373 0.32095288 -329.84445 0 1548900 -329.84451 -329.84451 -0.22964758 -1.2982824 -0.30926838 0.91860806 -329.84451 0 1549000 -329.84451 -329.84451 -1.2568601 0.84998846 -4.3603177 -0.260251 -329.84451 0 1549100 -329.84451 -329.84451 -0.11856988 -0.28397409 0.038620485 -0.11035603 -329.84451 0 1549200 -329.84451 -329.84451 -0.027558692 -0.048187301 0.0072514874 -0.041740263 -329.84451 0 1549300 -329.84451 -329.84451 -0.046428111 -0.023922051 -0.093655614 -0.021706668 -329.84451 0 1549400 -329.84451 -329.84451 -0.0076888379 -0.013498741 -0.0060875652 -0.0034802077 -329.84451 0 1549418 -329.84451 -329.84451 1.5845348e-05 0.0010257186 -0.00091396208 -6.4220504e-05 -329.84451 0 Loop time of 0.833058 on 1 procs for 718 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 = -329.836589673 -329.844512914 -329.844512914 Force two-norm initial, final = 1.5 3.14287e-06 Force max component initial, final = 1.44818 1.27342e-06 Final line search alpha, max atom move = 1 1.27342e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66644 | 0.66644 | 0.66644 | 0.0 | 80.00 Neigh | 0.068222 | 0.068222 | 0.068222 | 0.0 | 8.19 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 3.19 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.08 Other | | 0.07106 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1549418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549418 -329.77389 -329.77389 337.04691 -44.811995 42.301865 1013.6509 -329.77389 0 1549500 -329.77975 -329.77975 5.4067415 7.1306367 5.4406295 3.6489584 -329.77975 0 1549600 -329.77978 -329.77978 0.12200716 0.63370812 0.32179038 -0.58947701 -329.77978 0 1549700 -329.77978 -329.77978 -0.65595871 -0.71191716 -0.47982284 -0.77613613 -329.77978 0 1549800 -329.77978 -329.77978 0.06082376 0.10105734 0.063529876 0.017884063 -329.77978 0 1549900 -329.77978 -329.77978 -0.0087141536 0.067137432 -0.022868604 -0.070411289 -329.77978 0 1550000 -329.77978 -329.77978 -0.00030086422 0.00021686611 -0.0006947341 -0.00042472467 -329.77978 0 1550100 -329.77978 -329.77978 2.2848527e-06 9.9287845e-06 -5.9569169e-06 2.8826906e-06 -329.77978 0 1550200 -329.77978 -329.77978 -3.2466265e-08 -2.7343141e-08 -3.2058317e-08 -3.7997338e-08 -329.77978 0 1550248 -329.77978 -329.77978 -1.7319913e-08 -8.4999714e-09 8.7451754e-09 -5.2204942e-08 -329.77978 0 Loop time of 0.628238 on 1 procs for 830 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773891678 -329.779780143 -329.779780143 Force two-norm initial, final = 1.30318 6.76988e-11 Force max component initial, final = 1.25822 6.47933e-11 Final line search alpha, max atom move = 1 6.47933e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52163 | 0.52163 | 0.52163 | 0.0 | 83.03 Neigh | 0.030751 | 0.030751 | 0.030751 | 0.0 | 4.89 Comm | 0.019168 | 0.019168 | 0.019168 | 0.0 | 3.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.12 Other | | 0.05582 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1550248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550248 -329.72108 -329.72108 270.08612 -62.040267 27.864487 844.43414 -329.72108 0 1550300 -329.72506 -329.72506 -5.180569 -6.1292167 -2.42545 -6.9870404 -329.72506 0 1550400 -329.72513 -329.72513 1.9524487 2.782361 4.8805101 -1.8055251 -329.72513 0 1550500 -329.72513 -329.72513 0.014208686 -0.44818526 0.30901236 0.18179896 -329.72513 0 1550600 -329.72514 -329.72514 0.0024662571 0.00015842368 0.0078601355 -0.0006197879 -329.72514 0 1550678 -329.72514 -329.72514 -0.00028688318 -0.00031063718 -0.00027986139 -0.00027015096 -329.72514 0 Loop time of 0.497971 on 1 procs for 430 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 = -329.721080345 -329.725135003 -329.725135003 Force two-norm initial, final = 1.08682 6.64241e-07 Force max component initial, final = 1.04847 3.85833e-07 Final line search alpha, max atom move = 1 3.85833e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41476 | 0.41476 | 0.41476 | 0.0 | 83.29 Neigh | 0.025065 | 0.025065 | 0.025065 | 0.0 | 5.03 Comm | 0.010623 | 0.010623 | 0.010623 | 0.0 | 2.13 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.07 Other | | 0.04708 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1550678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550678 -329.67792 -329.67792 207.76056 -62.27591 13.865188 671.6924 -329.67792 0 1550700 -329.68031 -329.68031 8.6387328 155.2826 -51.119186 -78.247219 -329.68031 0 1550800 -329.68048 -329.68048 6.3538587 -3.9670424 10.082873 12.945745 -329.68048 0 1550900 -329.68049 -329.68049 0.069408575 -0.067340992 0.066607097 0.20895962 -329.68049 0 1551000 -329.68049 -329.68049 0.29402563 0.31311068 0.23010304 0.33886316 -329.68049 0 1551100 -329.68049 -329.68049 0.20105988 0.28305039 0.17484908 0.14528018 -329.68049 0 1551200 -329.68049 -329.68049 0.00015508896 -3.3687173e-06 2.2596333e-05 0.00044603925 -329.68049 0 1551240 -329.68049 -329.68049 2.198231e-05 2.2712623e-05 2.6801196e-05 1.6433111e-05 -329.68049 0 Loop time of 0.489581 on 1 procs for 562 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 = -329.677923344 -329.680487944 -329.680487944 Force two-norm initial, final = 0.865487 7.9227e-08 Force max component initial, final = 0.83418 3.329e-08 Final line search alpha, max atom move = 1 3.329e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39471 | 0.39471 | 0.39471 | 0.0 | 80.62 Neigh | 0.038353 | 0.038353 | 0.038353 | 0.0 | 7.83 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 3.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.11 Other | | 0.04121 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551240 -329.64458 -329.64458 155.10258 -40.844421 3.583421 502.56874 -329.64458 0 1551300 -329.646 -329.646 -3.457812 -1.7637896 -0.98771525 -7.621931 -329.646 0 1551400 -329.64603 -329.64603 -0.94951639 -3.0686336 -0.96298841 1.1830729 -329.64603 0 1551500 -329.64603 -329.64603 -0.09548597 -0.42192373 -0.033038129 0.16850395 -329.64603 0 1551600 -329.64603 -329.64603 0.53255039 0.58927808 0.3959526 0.61242048 -329.64603 0 1551700 -329.64603 -329.64603 0.00031792438 -0.0069276623 0.0048556477 0.0030257877 -329.64603 0 1551786 -329.64603 -329.64603 3.7461942e-06 -3.1099124e-06 -2.0466624e-06 1.6395158e-05 -329.64603 0 Loop time of 0.5508 on 1 procs for 546 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 = -329.644578755 -329.64602615 -329.64602615 Force two-norm initial, final = 0.646965 4.11872e-08 Force max component initial, final = 0.624256 2.03638e-08 Final line search alpha, max atom move = 1 2.03638e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4665 | 0.4665 | 0.4665 | 0.0 | 84.69 Neigh | 0.022776 | 0.022776 | 0.022776 | 0.0 | 4.14 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 2.36 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.04797 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1551786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551786 -329.62166 -329.62166 109.33634 -7.5945714 -1.9481666 337.55177 -329.62166 0 1551800 -329.62225 -329.62225 -6.9132294 1.678391 -9.0516749 -13.366404 -329.62225 0 1551900 -329.62233 -329.62233 0.59009771 0.17138171 0.7067433 0.89216813 -329.62233 0 1552000 -329.62233 -329.62233 0.39616774 0.30758672 0.60830028 0.27261623 -329.62233 0 1552100 -329.62233 -329.62233 0.68651694 0.34103937 0.89139614 0.82711531 -329.62233 0 1552200 -329.62233 -329.62233 -0.13749952 -0.10353905 -0.10838493 -0.20057458 -329.62233 0 1552300 -329.62233 -329.62233 -0.063991568 0.19249363 -0.18746979 -0.19699854 -329.62233 0 1552400 -329.62233 -329.62233 -0.0068137901 -0.0063218006 -0.0090365725 -0.0050829973 -329.62233 0 1552500 -329.62233 -329.62233 6.9759975e-05 -2.4194301e-05 0.0011991042 -0.00096562999 -329.62233 0 1552600 -329.62233 -329.62233 1.6368632e-06 -1.4582295e-07 5.877047e-07 4.4687078e-06 -329.62233 0 1552700 -329.62233 -329.62233 1.1968238e-07 1.9681966e-07 2.9149363e-07 -1.2926615e-07 -329.62233 0 1552752 -329.62233 -329.62233 -2.2303189e-09 -4.6385418e-09 -4.7818746e-09 2.7294596e-09 -329.62233 0 Loop time of 1.16928 on 1 procs for 966 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 = -329.621661119 -329.622328533 -329.622328533 Force two-norm initial, final = 0.433526 1.16856e-11 Force max component initial, final = 0.41934 5.94118e-12 Final line search alpha, max atom move = 1 5.94118e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 88.44 Neigh | 0.031469 | 0.031469 | 0.031469 | 0.0 | 2.69 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 1.88 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.08 Other | | 0.08064 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1552752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552752 -329.60995 -329.60995 59.734885 11.211273 -2.9904684 170.98385 -329.60995 0 1552800 -329.61013 -329.61013 3.4029361 6.5452878 -7.1935588 10.857079 -329.61013 0 1552900 -329.61013 -329.61013 0.68942434 -0.22671026 1.0832123 1.2117709 -329.61013 0 1553000 -329.61013 -329.61013 0.18365723 0.48391911 0.13699522 -0.06994264 -329.61013 0 1553100 -329.61013 -329.61013 0.18708699 -0.032337099 0.26686234 0.32673573 -329.61013 0 1553200 -329.61013 -329.61013 0.038605917 -0.029101958 0.044303204 0.10061651 -329.61013 0 1553300 -329.61013 -329.61013 -0.00052319104 -0.00036638998 -0.00066341295 -0.00053977018 -329.61013 0 1553349 -329.61013 -329.61013 5.0598809e-05 2.248392e-05 0.00019367942 -6.4366914e-05 -329.61013 0 Loop time of 0.465462 on 1 procs for 597 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 = -329.6099467 -329.610131567 -329.610131567 Force two-norm initial, final = 0.220519 2.58831e-07 Force max component initial, final = 0.212434 2.40648e-07 Final line search alpha, max atom move = 1 2.40648e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39259 | 0.39259 | 0.39259 | 0.0 | 84.34 Neigh | 0.014362 | 0.014362 | 0.014362 | 0.0 | 3.09 Comm | 0.01394 | 0.01394 | 0.01394 | 0.0 | 2.99 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.12 Other | | 0.04391 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553349 -329.60988 -329.60988 0.11571979 1.1341664 -1.2298074 0.44280028 -329.60988 0 1553400 -329.60989 -329.60989 0.89022653 1.8821402 1.1829214 -0.39438208 -329.60989 0 1553500 -329.60989 -329.60989 0.61559201 0.69426384 1.4385651 -0.28605293 -329.60989 0 1553600 -329.60989 -329.60989 0.59314449 -0.34122327 1.5380685 0.58258824 -329.60989 0 1553700 -329.60989 -329.60989 0.27103715 0.15190859 0.37859593 0.28260692 -329.60989 0 1553800 -329.60989 -329.60989 -0.0027941244 -0.041473291 0.0089124009 0.024178517 -329.60989 0 1553900 -329.60989 -329.60989 -0.00012595582 1.5702469e-06 -0.00024928132 -0.00013015639 -329.60989 0 1554000 -329.60989 -329.60989 3.8016675e-06 6.0268295e-06 -4.0813535e-06 9.4595264e-06 -329.60989 0 1554095 -329.60989 -329.60989 -1.6255123e-08 -2.2866277e-08 -2.966711e-08 3.7680162e-09 -329.60989 0 Loop time of 0.671689 on 1 procs for 746 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 = -329.609880513 -329.609893803 -329.609893803 Force two-norm initial, final = 0.0154571 7.58865e-11 Force max component initial, final = 0.00565189 3.68611e-11 Final line search alpha, max atom move = 1 3.68611e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58815 | 0.58815 | 0.58815 | 0.0 | 87.56 Neigh | 0.0026104 | 0.0026104 | 0.0026104 | 0.0 | 0.39 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 2.53 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.11 Other | | 0.06309 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1554095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554095 -329.62145 -329.62145 -58.047068 -10.363166 0.87976718 -164.65781 -329.62145 0 1554100 -329.62159 -329.62159 -26.182835 -19.653206 -96.40427 37.50897 -329.62159 0 1554200 -329.62163 -329.62163 -0.84689465 -0.99146887 -0.79298823 -0.75622686 -329.62163 0 1554300 -329.62163 -329.62163 -0.89608113 -0.88346223 -0.9026418 -0.90213936 -329.62163 0 1554400 -329.62163 -329.62163 -0.26069618 -0.58712372 -0.37916558 0.18420075 -329.62163 0 1554500 -329.62163 -329.62163 -0.0754419 -0.087442912 -0.085072065 -0.053810722 -329.62163 0 1554600 -329.62163 -329.62163 -0.13554968 -0.11362155 -0.10777841 -0.18524908 -329.62163 0 1554700 -329.62163 -329.62163 -0.13305225 -0.1160412 -0.13992736 -0.14318817 -329.62163 0 1554800 -329.62163 -329.62163 -0.0013441287 -0.0019428516 -0.00067412463 -0.0014154098 -329.62163 0 1554900 -329.62163 -329.62163 0.00023264093 0.00023685147 0.0002232808 0.00023779051 -329.62163 0 1555000 -329.62163 -329.62163 1.4000556e-07 8.6527235e-07 -3.8160165e-07 -6.3654e-08 -329.62163 0 1555009 -329.62163 -329.62163 -7.5762657e-09 4.892493e-09 1.8788645e-07 -2.1550774e-07 -329.62163 0 Loop time of 0.961592 on 1 procs for 914 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 = -329.621453645 -329.621627748 -329.621627748 Force two-norm initial, final = 0.212098 3.62426e-10 Force max component initial, final = 0.204586 2.67768e-10 Final line search alpha, max atom move = 1 2.67768e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82678 | 0.82678 | 0.82678 | 0.0 | 85.98 Neigh | 0.01118 | 0.01118 | 0.01118 | 0.0 | 1.16 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.18 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.1016 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1555009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555009 -329.64428 -329.64428 -103.19053 5.6367734 0.76671504 -315.97507 -329.64428 0 1555100 -329.6449 -329.6449 3.8644639 3.2142418 10.905977 -2.5268272 -329.6449 0 1555200 -329.6449 -329.6449 0.8792178 0.67136031 1.0444468 0.92184628 -329.6449 0 1555300 -329.6449 -329.6449 -0.011289745 -0.046244705 0.10398311 -0.091607637 -329.6449 0 1555400 -329.6449 -329.6449 0.0013433523 -0.020974814 -0.010219506 0.035224376 -329.6449 0 1555500 -329.6449 -329.6449 3.261137e-07 -7.3771847e-06 8.2309997e-06 1.2452614e-07 -329.6449 0 1555600 -329.6449 -329.6449 -2.8711397e-08 -1.2677327e-07 3.7418807e-09 3.6897198e-08 -329.6449 0 1555632 -329.6449 -329.6449 -7.4567591e-09 -7.4867273e-09 -6.9790488e-09 -7.9045014e-09 -329.6449 0 Loop time of 0.779177 on 1 procs for 623 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 = -329.644275316 -329.644899779 -329.644899779 Force two-norm initial, final = 0.405779 1.97846e-11 Force max component initial, final = 0.392574 9.82098e-12 Final line search alpha, max atom move = 1 9.82098e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68769 | 0.68769 | 0.68769 | 0.0 | 88.26 Neigh | 0.016125 | 0.016125 | 0.016125 | 0.0 | 2.07 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 2.04 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.05868 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1555632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555632 -329.67768 -329.67768 -141.82464 36.587944 -3.5046595 -458.5572 -329.67768 0 1555700 -329.67899 -329.67899 -3.7879774 1.416364 -5.5541222 -7.2261739 -329.67899 0 1555800 -329.67901 -329.67901 0.95267211 -2.8584058 2.9835024 2.7329198 -329.67901 0 1555900 -329.67901 -329.67901 0.88818075 1.1570395 0.43955125 1.0679515 -329.67901 0 1556000 -329.67901 -329.67901 1.47143 1.47997 1.5777028 1.3566174 -329.67901 0 1556100 -329.67901 -329.67901 0.0022257051 0.0018706243 0.00080163595 0.004004855 -329.67901 0 1556200 -329.67901 -329.67901 1.3866898e-07 6.394084e-05 5.9041182e-05 -0.00012256602 -329.67901 0 1556278 -329.67901 -329.67901 2.9774133e-07 -3.6957097e-07 1.6112523e-06 -3.4845729e-07 -329.67901 0 Loop time of 0.739486 on 1 procs for 646 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 = -329.677675035 -329.679011336 -329.679011336 Force two-norm initial, final = 0.590413 2.60202e-09 Force max component initial, final = 0.569666 2.0014e-09 Final line search alpha, max atom move = 1 2.0014e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58534 | 0.58534 | 0.58534 | 0.0 | 79.15 Neigh | 0.052264 | 0.052264 | 0.052264 | 0.0 | 7.07 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 2.31 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.09 Other | | 0.08406 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1556278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556278 -329.72114 -329.72114 -186.09013 55.654992 -12.286985 -601.63841 -329.72114 0 1556300 -329.72333 -329.72333 -1.4304337 -3.9755221 -8.8803024 8.5645235 -329.72333 0 1556400 -329.72348 -329.72348 7.1872403 16.310157 -0.34784203 5.599406 -329.72348 0 1556500 -329.72349 -329.72349 0.048200187 0.22346332 -0.26934558 0.19048283 -329.72349 0 1556600 -329.72349 -329.72349 -0.069167521 -0.076358999 -0.091435088 -0.039708475 -329.72349 0 1556700 -329.72349 -329.72349 -0.0004187996 -0.001874755 -0.002568578 0.0031869342 -329.72349 0 1556800 -329.72349 -329.72349 -0.00085563132 -3.7976877e-05 -0.00026284803 -0.0022660691 -329.72349 0 1556900 -329.72349 -329.72349 1.2969947e-05 2.0318498e-05 1.2378413e-05 6.2129303e-06 -329.72349 0 1557000 -329.72349 -329.72349 -1.2186955e-05 -1.2833309e-05 -1.2174294e-05 -1.1553261e-05 -329.72349 0 1557100 -329.72349 -329.72349 -4.1967962e-09 -7.1549054e-09 -8.4205398e-11 -5.3512779e-09 -329.72349 0 1557106 -329.72349 -329.72349 3.8056553e-08 2.8422777e-08 4.2501645e-08 4.3245238e-08 -329.72349 0 Loop time of 1.4482 on 1 procs for 828 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 = -329.721141068 -329.723489556 -329.723489556 Force two-norm initial, final = 0.775302 8.50533e-11 Force max component initial, final = 0.747317 5.37209e-11 Final line search alpha, max atom move = 1 5.37209e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1668 | 1.1668 | 1.1668 | 0.0 | 80.57 Neigh | 0.05244 | 0.05244 | 0.05244 | 0.0 | 3.62 Comm | 0.054304 | 0.054304 | 0.054304 | 0.0 | 3.75 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.1736 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1557106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557106 -329.77469 -329.77469 -240.14538 52.30368 -24.628601 -748.11122 -329.77469 0 1557200 -329.77837 -329.77837 6.3603146 3.4209291 17.849017 -2.1890023 -329.77837 0 1557300 -329.7784 -329.7784 -4.2559861 -0.27363311 -5.2588031 -7.2355222 -329.7784 0 1557400 -329.7784 -329.7784 -0.10125055 -0.062859318 -0.16567687 -0.07521548 -329.7784 0 1557500 -329.7784 -329.7784 0.41999008 0.50468912 0.39051664 0.36476449 -329.7784 0 1557600 -329.7784 -329.7784 0.26683608 0.21622124 0.21414415 0.37014284 -329.7784 0 1557700 -329.7784 -329.7784 0.0077664238 -0.011107638 0.0072310719 0.027175837 -329.7784 0 1557800 -329.7784 -329.7784 0.0021224083 0.0042600143 0.002110167 -2.9563401e-06 -329.7784 0 1557900 -329.7784 -329.7784 0.00011405826 0.0001040121 5.1725894e-05 0.00018643678 -329.7784 0 1557966 -329.7784 -329.7784 -5.2162983e-08 -9.9625127e-08 -1.2928975e-09 -5.5570925e-08 -329.7784 0 Loop time of 1.15113 on 1 procs for 860 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 = -329.77469017 -329.778400289 -329.778400289 Force two-norm initial, final = 0.962301 1.61445e-10 Force max component initial, final = 0.929092 1.23682e-10 Final line search alpha, max atom move = 1 1.23682e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9441 | 0.9441 | 0.9441 | 0.0 | 82.01 Neigh | 0.045269 | 0.045269 | 0.045269 | 0.0 | 3.93 Comm | 0.046719 | 0.046719 | 0.046719 | 0.0 | 4.06 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.08 Other | | 0.114 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1557966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557966 -329.83885 -329.83885 -299.16174 32.228768 -37.722645 -891.99133 -329.83885 0 1558000 -329.84398 -329.84398 -5.5347 -13.766008 -17.147133 14.309041 -329.84398 0 1558100 -329.84425 -329.84425 1.6836027 0.18766151 8.5016756 -3.638529 -329.84425 0 1558200 -329.84425 -329.84425 0.65493776 0.99930136 1.6633172 -0.6978053 -329.84425 0 1558300 -329.84425 -329.84425 0.47035069 0.77740351 0.34603306 0.2876155 -329.84425 0 1558400 -329.84425 -329.84425 0.025467227 -0.062791813 0.01587981 0.12331368 -329.84425 0 1558500 -329.84425 -329.84425 -0.017275841 0.026529285 -0.033789801 -0.044567007 -329.84425 0 1558600 -329.84425 -329.84425 0.087408066 0.089736327 0.077830998 0.094656874 -329.84425 0 1558601 -329.84425 -329.84425 -0.0085202015 0.015534234 -0.021925886 -0.019168952 -329.84425 0 Loop time of 0.889863 on 1 procs for 635 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.838853997 -329.844253631 -329.844253631 Force two-norm initial, final = 1.14548 7.04147e-05 Force max component initial, final = 1.10752 2.72166e-05 Final line search alpha, max atom move = 1 2.72166e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72715 | 0.72715 | 0.72715 | 0.0 | 81.71 Neigh | 0.036942 | 0.036942 | 0.036942 | 0.0 | 4.15 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 3.35 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.07 Other | | 0.0952 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1558601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558601 -329.91417 -329.91417 -351.74352 8.4064719 -46.421748 -1017.2153 -329.91417 0 1558700 -329.92135 -329.92135 -60.140905 -39.679446 -68.862769 -71.8805 -329.92135 0 1558800 -329.9214 -329.9214 -0.66151613 -1.3170061 -1.4111795 0.74363723 -329.9214 0 1558900 -329.9214 -329.9214 -0.13445232 0.036570189 0.20067202 -0.64059918 -329.9214 0 1559000 -329.9214 -329.9214 0.29845909 0.039402521 0.16079989 0.69517486 -329.9214 0 1559100 -329.9214 -329.9214 0.12687744 0.1705111 0.048816649 0.16130457 -329.9214 0 1559200 -329.9214 -329.9214 -0.01247923 -0.090339405 -0.014968287 0.067870002 -329.9214 0 1559300 -329.9214 -329.9214 0.098688623 0.22498626 0.0088138068 0.062265802 -329.9214 0 1559400 -329.9214 -329.9214 -0.009430002 -0.013540034 -0.0011908059 -0.013559166 -329.9214 0 1559500 -329.9214 -329.9214 -3.264245e-06 -0.00017730932 0.00011545734 5.2059249e-05 -329.9214 0 1559600 -329.9214 -329.9214 -7.2314886e-08 7.270822e-08 -4.1802958e-07 1.283767e-07 -329.9214 0 1559700 -329.9214 -329.9214 5.3234109e-08 -7.7156561e-08 1.3348284e-07 1.0337604e-07 -329.9214 0 1559737 -329.9214 -329.9214 -3.87513e-08 -6.6616451e-08 -2.0768581e-08 -2.8868869e-08 -329.9214 0 Loop time of 1.46535 on 1 procs for 1136 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 = -329.91417176 -329.92140359 -329.92140359 Force two-norm initial, final = 1.30594 9.51398e-11 Force max component initial, final = 1.26264 8.2648e-11 Final line search alpha, max atom move = 1 8.2648e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.245 | 1.245 | 1.245 | 0.0 | 84.96 Neigh | 0.051688 | 0.051688 | 0.051688 | 0.0 | 3.53 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 3.07 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.08 Other | | 0.1223 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1559737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559737 -330.00008 -330.00008 -385.34988 -7.5432775 -45.469726 -1103.0366 -330.00008 0 1559800 -330.0087 -330.0087 -13.495069 4.1372918 -5.752545 -38.869955 -330.0087 0 1559900 -330.00893 -330.00893 -6.7872234 -3.4688513 -10.376717 -6.5161021 -330.00893 0 1560000 -330.00893 -330.00893 0.26723633 0.30476642 0.34055516 0.15638739 -330.00893 0 1560100 -330.00893 -330.00893 -0.21625446 -0.16637522 -0.23571524 -0.24667291 -330.00893 0 1560200 -330.00893 -330.00893 0.39439166 0.29420251 0.50962707 0.3793454 -330.00893 0 1560300 -330.00893 -330.00893 0.077136321 0.031783824 0.10357284 0.096052299 -330.00893 0 1560400 -330.00893 -330.00893 0.083556069 0.052313169 0.018530981 0.17982406 -330.00893 0 1560500 -330.00893 -330.00893 0.033111404 0.03463228 0.031648297 0.033053634 -330.00893 0 1560600 -330.00893 -330.00893 0.00016221852 0.0001962651 -9.9710318e-05 0.00039010078 -330.00893 0 1560700 -330.00893 -330.00893 5.5319584e-05 0.00019365684 -0.0003266558 0.00029895771 -330.00893 0 1560800 -330.00893 -330.00893 2.3183621e-07 1.3202478e-07 2.3739504e-07 3.2608882e-07 -330.00893 0 1560900 -330.00893 -330.00893 2.5432453e-10 -1.1390926e-08 2.5074166e-08 -1.2920266e-08 -330.00893 0 1560926 -330.00893 -330.00893 4.1607016e-09 7.080435e-09 -8.8686195e-10 6.2885318e-09 -330.00893 0 Loop time of 1.35657 on 1 procs for 1189 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 = -330.000082217 -330.008932343 -330.008932343 Force two-norm initial, final = 1.41715 1.30047e-11 Force max component initial, final = 1.3687 8.78096e-12 Final line search alpha, max atom move = 1 8.78096e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1133 | 1.1133 | 1.1133 | 0.0 | 82.07 Neigh | 0.10505 | 0.10505 | 0.10505 | 0.0 | 7.74 Comm | 0.052985 | 0.052985 | 0.052985 | 0.0 | 3.91 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.08 Other | | 0.08392 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 129 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 : 1560926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560926 -330.09388 -330.09388 -398.92352 -21.435144 -35.260803 -1140.0746 -330.09388 0 1561000 -330.10377 -330.10377 -34.394367 -31.593537 -46.31019 -25.279374 -330.10377 0 1561100 -330.10386 -330.10386 2.7288087 4.0202136 -4.7576618 8.9238744 -330.10386 0 1561200 -330.10386 -330.10386 -0.60809186 -0.78040726 -0.38048312 -0.66338521 -330.10386 0 1561300 -330.10386 -330.10386 2.3237297 2.1305721 5.0322506 -0.1916337 -330.10386 0 1561400 -330.10386 -330.10386 0.026084553 0.023996474 0.03052116 0.023736026 -330.10386 0 1561500 -330.10386 -330.10386 1.2495029e-05 8.3738846e-05 -5.0577854e-05 4.324094e-06 -330.10386 0 1561600 -330.10386 -330.10386 -1.3281381e-06 -3.831071e-06 1.142225e-06 -1.2955682e-06 -330.10386 0 1561700 -330.10386 -330.10386 -7.4110813e-09 -5.8216603e-09 -2.1325696e-08 4.9141121e-09 -330.10386 0 1561716 -330.10386 -330.10386 -2.4418503e-09 1.0518543e-08 7.3907165e-10 -1.8583166e-08 -330.10386 0 Loop time of 1.11042 on 1 procs for 790 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 = -330.093880875 -330.103863393 -330.103863393 Force two-norm initial, final = 1.46673 3.23614e-11 Force max component initial, final = 1.41416 2.30555e-11 Final line search alpha, max atom move = 1 2.30555e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91813 | 0.91813 | 0.91813 | 0.0 | 82.68 Neigh | 0.065714 | 0.065714 | 0.065714 | 0.0 | 5.92 Comm | 0.031512 | 0.031512 | 0.031512 | 0.0 | 2.84 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.09422 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561716 -330.19092 -330.19092 -399.53963 -48.876486 -19.468783 -1130.2736 -330.19092 0 1561800 -330.20126 -330.20126 -25.099202 -26.720759 -13.285264 -35.291583 -330.20126 0 1561900 -330.2014 -330.2014 -1.7030801 -1.5705693 -3.979276 0.44060513 -330.2014 0 1562000 -330.2014 -330.2014 -1.6461843 -1.9284749 -0.79459425 -2.2154838 -330.2014 0 1562100 -330.2014 -330.2014 -0.5922088 0.035015529 -1.0111174 -0.80052449 -330.2014 0 1562200 -330.2014 -330.2014 0.051456525 0.044861276 -0.0083941567 0.11790246 -330.2014 0 1562300 -330.2014 -330.2014 0.1537115 0.090374379 0.15511634 0.21564377 -330.2014 0 1562400 -330.2014 -330.2014 0.040126035 0.022451134 -0.030811273 0.12873825 -330.2014 0 1562500 -330.2014 -330.2014 -0.0027374461 -0.0029707819 -0.0028574764 -0.00238408 -330.2014 0 1562600 -330.2014 -330.2014 -1.7042808e-07 3.7966649e-06 -4.8131647e-06 5.0521561e-07 -330.2014 0 1562697 -330.2014 -330.2014 -1.0708894e-08 -3.3960396e-08 -3.3711618e-08 3.5545332e-08 -330.2014 0 Loop time of 0.836094 on 1 procs for 981 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 = -330.190916476 -330.201399622 -330.201399622 Force two-norm initial, final = 1.45728 7.86332e-11 Force max component initial, final = 1.40151 4.40856e-11 Final line search alpha, max atom move = 1 4.40856e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68352 | 0.68352 | 0.68352 | 0.0 | 81.75 Neigh | 0.061315 | 0.061315 | 0.061315 | 0.0 | 7.33 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 2.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.11 Other | | 0.06711 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562697 -330.28517 -330.28517 -383.59261 -88.313114 4.3338895 -1066.7986 -330.28517 0 1562700 -330.28642 -330.28642 509.54264 268.68146 147.09656 1112.8499 -330.28642 0 1562800 -330.29524 -330.29524 4.9708284 3.7357494 -12.951463 24.128199 -330.29524 0 1562900 -330.29525 -330.29525 0.75571057 -0.31847368 0.60335505 1.9822504 -330.29525 0 1563000 -330.29525 -330.29525 -0.007474862 -0.042075684 0.040066936 -0.020415838 -330.29525 0 1563100 -330.29525 -330.29525 0.00098992942 -0.039677198 -0.015714187 0.058361173 -330.29525 0 1563200 -330.29525 -330.29525 4.2937849e-07 -6.3195744e-06 -1.3079157e-05 2.0686867e-05 -330.29525 0 1563300 -330.29525 -330.29525 1.696123e-07 2.2029615e-07 3.4204737e-07 -5.3506619e-08 -330.29525 0 1563400 -330.29525 -330.29525 1.9264269e-10 1.5946059e-09 9.3175515e-10 -1.9484329e-09 -330.29525 0 1563468 -330.29525 -330.29525 -1.8755329e-09 -2.3907637e-09 -1.5378023e-09 -1.6980328e-09 -330.29525 0 Loop time of 1.04093 on 1 procs for 771 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 = -330.285170985 -330.295254367 -330.295254367 Force two-norm initial, final = 1.38068 4.43357e-12 Force max component initial, final = 1.32235 2.9619e-12 Final line search alpha, max atom move = 1 2.9619e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84561 | 0.84561 | 0.84561 | 0.0 | 81.24 Neigh | 0.034922 | 0.034922 | 0.034922 | 0.0 | 3.35 Comm | 0.020726 | 0.020726 | 0.020726 | 0.0 | 1.99 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.08 Other | | 0.1387 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1563468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563468 -330.3692 -330.3692 -338.46865 -126.77993 39.849632 -928.47564 -330.3692 0 1563500 -330.37723 -330.37723 -18.430547 44.598105 -87.967286 -11.922461 -330.37723 0 1563600 -330.3776 -330.3776 -0.93236435 -0.27503972 -0.51454465 -2.0075087 -330.3776 0 1563700 -330.37761 -330.37761 0.06615818 -0.038968123 0.42510652 -0.18766386 -330.37761 0 1563800 -330.37761 -330.37761 0.0012036094 -0.03119193 -0.023847055 0.058649813 -330.37761 0 1563900 -330.37761 -330.37761 0.00060228507 0.00056017944 0.00049584467 0.0007508311 -330.37761 0 1564000 -330.37761 -330.37761 -6.7445986e-07 -1.3823214e-06 -1.4345829e-06 7.9352471e-07 -330.37761 0 1564100 -330.37761 -330.37761 1.6561795e-08 1.4594459e-08 5.4078738e-09 2.9683052e-08 -330.37761 0 1564174 -330.37761 -330.37761 1.0239197e-09 1.833219e-09 1.1977821e-09 4.0758055e-11 -330.37761 0 Loop time of 0.657941 on 1 procs for 706 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 = -330.369201425 -330.377613048 -330.377613048 Force two-norm initial, final = 1.2109 5.19527e-12 Force max component initial, final = 1.15052 2.27064e-12 Final line search alpha, max atom move = 1 2.27064e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52132 | 0.52132 | 0.52132 | 0.0 | 79.23 Neigh | 0.040445 | 0.040445 | 0.040445 | 0.0 | 6.15 Comm | 0.020093 | 0.020093 | 0.020093 | 0.0 | 3.05 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.07516 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1564174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564174 -330.4347 -330.4347 -251.60949 -151.44394 83.164187 -686.54872 -330.4347 0 1564200 -330.43965 -330.43965 0.97687139 -2.2515616 -25.845263 31.027439 -330.43965 0 1564300 -330.43999 -330.43999 -0.7395953 -5.4728808 -1.0770703 4.3311651 -330.43999 0 1564400 -330.44 -330.44 0.30307645 0.36199464 0.30113503 0.24609968 -330.44 0 1564500 -330.44 -330.44 -0.42290098 -0.67116485 -0.28210387 -0.31543423 -330.44 0 1564600 -330.44 -330.44 -0.35041021 -0.34368979 -0.33801965 -0.36952118 -330.44 0 1564700 -330.44 -330.44 -0.20316034 -0.32460315 -0.078713754 -0.20616413 -330.44 0 1564800 -330.44 -330.44 -0.064680396 -0.19161956 -0.014484246 0.012062617 -330.44 0 1564900 -330.44 -330.44 -0.00031595393 -0.19474601 0.20673635 -0.012938204 -330.44 0 1564961 -330.44 -330.44 -0.0017532137 -0.0047540335 -0.0023101943 0.0018045866 -330.44 0 Loop time of 1.2246 on 1 procs for 787 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.434696271 -330.440004647 -330.440004647 Force two-norm initial, final = 0.914104 1.65017e-05 Force max component initial, final = 0.850493 5.88765e-06 Final line search alpha, max atom move = 1 5.88765e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 86.16 Neigh | 0.057065 | 0.057065 | 0.057065 | 0.0 | 4.66 Comm | 0.033752 | 0.033752 | 0.033752 | 0.0 | 2.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.07 Other | | 0.07769 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1564961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564961 -330.47489 -330.47489 -124.15601 -150.46836 126.91115 -348.91082 -330.47489 0 1565000 -330.47649 -330.47649 -8.6021385 -10.691781 3.4245556 -18.53919 -330.47649 0 1565100 -330.47656 -330.47656 0.43689335 0.29778395 1.0694485 -0.056552404 -330.47656 0 1565200 -330.47656 -330.47656 0.94105338 1.9503983 0.19657961 0.67618227 -330.47656 0 1565300 -330.47656 -330.47656 1.4508657 2.6587979 0.60805552 1.0857436 -330.47656 0 1565400 -330.47656 -330.47656 -0.0036684466 -0.034497411 0.17592877 -0.1524367 -330.47656 0 1565500 -330.47656 -330.47656 -0.16434495 -0.092972573 -0.26411847 -0.13594381 -330.47656 0 1565600 -330.47656 -330.47656 -0.13333929 -0.11906243 -0.11948166 -0.16147377 -330.47656 0 1565700 -330.47656 -330.47656 -0.0047723592 -0.11426432 -0.0084253709 0.10837261 -330.47656 0 1565788 -330.47656 -330.47656 -1.586847e-05 -1.0533994e-05 6.995662e-05 -0.00010702804 -330.47656 0 Loop time of 0.855429 on 1 procs for 827 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 = -330.4748853 -330.47656434 -330.47656434 Force two-norm initial, final = 0.515118 9.92992e-07 Force max component initial, final = 0.43213 2.04162e-07 Final line search alpha, max atom move = 1 2.04162e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69853 | 0.69853 | 0.69853 | 0.0 | 81.66 Neigh | 0.028426 | 0.028426 | 0.028426 | 0.0 | 3.32 Comm | 0.046482 | 0.046482 | 0.046482 | 0.0 | 5.43 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.08098 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565788 -330.48758 -330.48758 -0.81627832 -149.37412 171.2461 -24.320814 -330.48758 0 1565800 -330.4877 -330.4877 -24.778457 5.3945513 -52.838477 -26.891447 -330.4877 0 1565900 -330.48771 -330.48771 -1.7053045 -3.2904531 -0.31128132 -1.514179 -330.48771 0 1566000 -330.48771 -330.48771 -0.64203161 2.2548189 -3.1157208 -1.0651929 -330.48771 0 1566100 -330.48771 -330.48771 -0.40842364 -0.34005838 -1.1751342 0.28992167 -330.48771 0 1566200 -330.48771 -330.48771 0.079056454 0.35356014 -0.19673107 0.080340291 -330.48771 0 1566300 -330.48771 -330.48771 0.0081554561 0.03301908 0.0050886214 -0.013641333 -330.48771 0 1566400 -330.48771 -330.48771 0.00049328861 0.0017738364 0.00045213417 -0.00074610472 -330.48771 0 1566401 -330.48771 -330.48771 -0.0011194953 -0.00043194844 -0.0012148493 -0.0017116883 -330.48771 0 Loop time of 1.05631 on 1 procs for 613 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487576216 -330.487710961 -330.487710961 Force two-norm initial, final = 0.285115 2.66728e-06 Force max component initial, final = 0.212063 2.11972e-06 Final line search alpha, max atom move = 1 2.11972e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87469 | 0.87469 | 0.87469 | 0.0 | 82.81 Neigh | 0.009716 | 0.009716 | 0.009716 | 0.0 | 0.92 Comm | 0.060652 | 0.060652 | 0.060652 | 0.0 | 5.74 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.07 Other | | 0.1103 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1566401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566401 -330.47531 -330.47531 112.47428 -163.08516 223.41832 277.08967 -330.47531 0 1566500 -330.47609 -330.47609 2.984944 0.15219007 2.7070118 6.09563 -330.47609 0 1566600 -330.47609 -330.47609 0.18792448 0.31766943 0.0019814814 0.24412252 -330.47609 0 1566700 -330.47609 -330.47609 0.72742617 0.03783266 0.54969576 1.5947501 -330.47609 0 1566800 -330.47609 -330.47609 0.19515983 -0.25586065 0.32984645 0.51149368 -330.47609 0 1566900 -330.47609 -330.47609 -0.0023675498 -0.0038810642 -0.0011978007 -0.0020237846 -330.47609 0 1567000 -330.47609 -330.47609 -2.4228678e-05 -0.00011117663 -0.00024429096 0.00028278156 -330.47609 0 1567100 -330.47609 -330.47609 -2.921279e-06 -3.1923065e-06 -2.9381978e-06 -2.6333326e-06 -330.47609 0 1567200 -330.47609 -330.47609 3.7894491e-09 6.8462185e-09 4.3623882e-09 1.597406e-10 -330.47609 0 1567219 -330.47609 -330.47609 -1.469528e-09 -1.6707867e-09 -1.0371247e-09 -1.7006725e-09 -330.47609 0 Loop time of 1.31852 on 1 procs for 818 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475308722 -330.476093756 -330.476093756 Force two-norm initial, final = 0.496294 3.75167e-12 Force max component initial, final = 0.343134 2.10587e-12 Final line search alpha, max atom move = 1 2.10587e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 87.01 Neigh | 0.029793 | 0.029793 | 0.029793 | 0.0 | 2.26 Comm | 0.036271 | 0.036271 | 0.036271 | 0.0 | 2.75 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.1042 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1567219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567219 -330.4448 -330.4448 177.99744 -178.98154 244.76588 468.20798 -330.4448 0 1567300 -330.4467 -330.4467 0.44544231 2.9000419 -0.22709487 -1.3366201 -330.4467 0 1567400 -330.44671 -330.44671 0.10243852 -0.086716562 0.032956049 0.36107607 -330.44671 0 1567500 -330.44671 -330.44671 0.032358688 0.096054176 -0.020725652 0.021747542 -330.44671 0 1567600 -330.44671 -330.44671 -4.8585417e-05 0.0036461408 0.016723052 -0.020514949 -330.44671 0 1567700 -330.44671 -330.44671 -5.6756742e-06 -0.00015730528 -1.2537901e-05 0.00015281616 -330.44671 0 1567737 -330.44671 -330.44671 2.526464e-07 2.1514494e-05 -6.5644013e-06 -1.4192154e-05 -330.44671 0 Loop time of 0.878239 on 1 procs for 518 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 = -330.444804178 -330.446708599 -330.446708599 Force two-norm initial, final = 0.712726 3.32582e-08 Force max component initial, final = 0.579854 2.66567e-08 Final line search alpha, max atom move = 1 2.66567e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75025 | 0.75025 | 0.75025 | 0.0 | 85.43 Neigh | 0.043692 | 0.043692 | 0.043692 | 0.0 | 4.97 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 2.94 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.016663 | 0.016663 | 0.016663 | 0.0 | 1.90 Other | | 0.04176 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1567737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567737 -330.48049 -330.48049 -149.01032 -28.994395 -7.647703 -410.38886 -330.48049 0 1567800 -330.48218 -330.48218 11.23088 4.2680494 71.304677 -41.880086 -330.48218 0 1567900 -330.4822 -330.4822 0.22826456 0.54892084 0.084300481 0.051572354 -330.4822 0 1568000 -330.4822 -330.4822 0.77357305 0.27283723 0.27794283 1.7699391 -330.4822 0 1568100 -330.4822 -330.4822 0.027525656 0.019954983 -0.062283533 0.12490552 -330.4822 0 1568200 -330.4822 -330.4822 1.2168267e-06 -0.00013513022 0.00020004948 -6.1268773e-05 -330.4822 0 1568300 -330.4822 -330.4822 2.5066206e-06 2.6653087e-06 2.1181304e-06 2.7364225e-06 -330.4822 0 1568400 -330.4822 -330.4822 -3.0290713e-09 -9.1906957e-10 2.1171108e-09 -1.0285255e-08 -330.4822 0 1568408 -330.4822 -330.4822 2.3928599e-09 1.0605808e-09 5.2891491e-09 8.2884963e-10 -330.4822 0 Loop time of 0.604165 on 1 procs for 671 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 = -330.480488255 -330.482203935 -330.482203935 Force two-norm initial, final = 0.532648 2.20984e-11 Force max component initial, final = 0.508308 6.54965e-12 Final line search alpha, max atom move = 1 6.54965e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48884 | 0.48884 | 0.48884 | 0.0 | 80.91 Neigh | 0.031265 | 0.031265 | 0.031265 | 0.0 | 5.17 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 2.95 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.11 Other | | 0.06539 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1568408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568408 -330.44434 -330.44434 172.98463 -199.25556 248.36021 469.84925 -330.44434 0 1568500 -330.44628 -330.44628 -7.9892631 -9.0966082 20.362241 -35.233422 -330.44628 0 1568600 -330.44628 -330.44628 -0.46305202 -0.33716954 -1.1299776 0.077991106 -330.44628 0 1568700 -330.44628 -330.44628 0.010219069 0.013301807 0.0040181815 0.013337219 -330.44628 0 1568800 -330.44628 -330.44628 -0.00020529599 -0.00021310629 -0.00037262143 -3.0160242e-05 -330.44628 0 1568900 -330.44628 -330.44628 3.6404095e-07 1.4233802e-06 1.3711187e-06 -1.702376e-06 -330.44628 0 1568954 -330.44628 -330.44628 -1.6751282e-08 -3.0556727e-08 5.3129137e-10 -2.0228411e-08 -330.44628 0 Loop time of 0.797778 on 1 procs for 546 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 = -330.444341162 -330.446282099 -330.446282099 Force two-norm initial, final = 0.724961 5.19743e-11 Force max component initial, final = 0.581888 3.78601e-11 Final line search alpha, max atom move = 1 3.78601e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68306 | 0.68306 | 0.68306 | 0.0 | 85.62 Neigh | 0.024653 | 0.024653 | 0.024653 | 0.0 | 3.09 Comm | 0.014262 | 0.014262 | 0.014262 | 0.0 | 1.79 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.07 Other | | 0.07515 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1568954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568954 -330.40229 -330.40229 177.65892 -188.023 226.27153 494.72822 -330.40229 0 1569000 -330.4043 -330.4043 -4.9062322 -9.1170323 0.82479213 -6.4264564 -330.4043 0 1569100 -330.40435 -330.40435 -0.27127187 -1.5812961 3.0813674 -2.313887 -330.40435 0 1569200 -330.40435 -330.40435 1.1570408 0.52253927 2.1995977 0.74898548 -330.40435 0 1569300 -330.40435 -330.40435 0.10465406 0.077634961 0.10556903 0.13075818 -330.40435 0 1569400 -330.40435 -330.40435 -0.06433659 -0.1028619 -0.11451591 0.024368048 -330.40435 0 1569500 -330.40435 -330.40435 -0.028368526 -0.025496279 -0.037297932 -0.022311366 -330.40435 0 1569600 -330.40435 -330.40435 -0.018290814 -0.0056820265 -0.0043057449 -0.04488467 -330.40435 0 1569645 -330.40435 -330.40435 0.0069977897 0.0036803529 0.0099318244 0.0073811918 -330.40435 0 Loop time of 1.07443 on 1 procs for 691 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 = -330.40229204 -330.404348434 -330.404348434 Force two-norm initial, final = 0.736794 1.62351e-05 Force max component initial, final = 0.61277 1.23012e-05 Final line search alpha, max atom move = 1 1.23012e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89598 | 0.89598 | 0.89598 | 0.0 | 83.39 Neigh | 0.050565 | 0.050565 | 0.050565 | 0.0 | 4.71 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 3.09 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.06 Other | | 0.09394 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1569645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569645 -330.36014 -330.36014 167.30037 -154.76999 193.11502 463.55608 -330.36014 0 1569700 -330.36187 -330.36187 8.2207442 10.212638 1.5057669 12.943828 -330.36187 0 1569800 -330.3619 -330.3619 0.22010459 0.27555423 -0.2891153 0.67387486 -330.3619 0 1569900 -330.3619 -330.3619 0.5548707 0.66106811 0.43207973 0.57146426 -330.3619 0 1570000 -330.3619 -330.3619 -0.33892329 -0.32099501 -0.33930404 -0.35647083 -330.3619 0 1570100 -330.3619 -330.3619 -0.064764258 -0.070441286 -0.087904154 -0.035947333 -330.3619 0 1570200 -330.3619 -330.3619 0.16829762 0.18419825 0.18145348 0.13924113 -330.3619 0 1570300 -330.3619 -330.3619 -0.019240672 -0.013457681 -0.010304462 -0.033959873 -330.3619 0 1570400 -330.3619 -330.3619 -0.021708888 0.097718616 -0.10631642 -0.056528857 -330.3619 0 1570500 -330.3619 -330.3619 -0.00024939416 0.00020085676 -0.0014654703 0.00051643106 -330.3619 0 1570530 -330.3619 -330.3619 -1.8978159e-05 -7.0387988e-05 -0.00011035745 0.00012381096 -330.3619 0 Loop time of 1.36203 on 1 procs for 885 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 = -330.360135578 -330.361897516 -330.361897516 Force two-norm initial, final = 0.673757 5.99247e-07 Force max component initial, final = 0.574227 1.53351e-07 Final line search alpha, max atom move = 1 1.53351e-07 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 85.51 Neigh | 0.037786 | 0.037786 | 0.037786 | 0.0 | 2.77 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 1.51 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.06 Other | | 0.138 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1570530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570530 -330.32217 -330.32217 151.1378 -96.699277 154.76594 395.34675 -330.32217 0 1570600 -330.32343 -330.32343 0.38117177 0.97394035 -0.20355415 0.37312911 -330.32343 0 1570700 -330.32345 -330.32345 -0.46106494 -0.20212618 -0.18239502 -0.99867361 -330.32345 0 1570800 -330.32345 -330.32345 -1.0971069 -1.1348965 -0.83775854 -1.3186656 -330.32345 0 1570900 -330.32345 -330.32345 0.27601084 0.32530163 0.41865227 0.084078618 -330.32345 0 1571000 -330.32345 -330.32345 0.090930929 -0.025406374 0.19068297 0.10751619 -330.32345 0 1571100 -330.32345 -330.32345 0.14354916 -0.0049477615 0.082441373 0.35315385 -330.32345 0 1571200 -330.32345 -330.32345 0.0046998583 0.044639449 -0.010044673 -0.020495201 -330.32345 0 1571300 -330.32345 -330.32345 0.0013275804 0.0036762475 0.011192259 -0.010885765 -330.32345 0 1571400 -330.32345 -330.32345 1.2121214e-06 -2.8757716e-05 1.1032666e-05 2.1361415e-05 -330.32345 0 1571500 -330.32345 -330.32345 1.4812296e-09 -4.0135356e-09 -1.9070819e-09 1.0364306e-08 -330.32345 0 1571508 -330.32345 -330.32345 8.6090206e-11 -3.5030595e-09 -1.848788e-09 5.6101181e-09 -330.32345 0 Loop time of 1.18127 on 1 procs for 978 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 = -330.32217424 -330.323447916 -330.323447916 Force two-norm initial, final = 0.559582 1.52695e-11 Force max component initial, final = 0.489788 6.9497e-12 Final line search alpha, max atom move = 1 6.9497e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0066 | 1.0066 | 1.0066 | 0.0 | 85.21 Neigh | 0.012978 | 0.012978 | 0.012978 | 0.0 | 1.10 Comm | 0.036693 | 0.036693 | 0.036693 | 0.0 | 3.11 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.09 Other | | 0.1237 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1571508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571508 -330.29186 -330.29186 128.4919 -28.683358 112.99844 301.16063 -330.29186 0 1571600 -330.29261 -330.29261 -18.116397 -35.516599 -17.691045 -1.1415477 -330.29261 0 1571700 -330.29262 -330.29262 0.64155902 0.36252438 0.89555474 0.66659794 -330.29262 0 1571800 -330.29262 -330.29262 -0.031843904 -0.041405602 -0.027884767 -0.026241344 -330.29262 0 1571900 -330.29262 -330.29262 1.0811926e-05 0.00035188734 -0.00036554131 4.6089741e-05 -330.29262 0 1571927 -330.29262 -330.29262 7.0995523e-07 -1.1755547e-05 1.3934631e-05 -4.921833e-08 -330.29262 0 Loop time of 0.424111 on 1 procs for 419 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 = -330.291863443 -330.292615923 -330.292615923 Force two-norm initial, final = 0.416267 2.27417e-08 Force max component initial, final = 0.373142 1.72665e-08 Final line search alpha, max atom move = 1 1.72665e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33997 | 0.33997 | 0.33997 | 0.0 | 80.16 Neigh | 0.018994 | 0.018994 | 0.018994 | 0.0 | 4.48 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 4.42 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.10 Other | | 0.04587 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1571927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571927 -330.27157 -330.27157 88.407592 13.858915 67.005886 184.35797 -330.27157 0 1572000 -330.27187 -330.27187 1.1341107 4.1216434 -1.234588 0.51527668 -330.27187 0 1572100 -330.27187 -330.27187 0.52077953 0.49133534 0.58291928 0.48808398 -330.27187 0 1572200 -330.27187 -330.27187 -0.012098317 -0.025101706 -0.0063717445 -0.0048215012 -330.27187 0 1572300 -330.27187 -330.27187 -0.0004926155 -0.00048482523 -0.00049034001 -0.00050268124 -330.27187 0 1572400 -330.27187 -330.27187 3.0227518e-09 1.1715727e-07 9.3287301e-08 -2.0137632e-07 -330.27187 0 1572500 -330.27187 -330.27187 -6.3065608e-10 -1.0209951e-09 -1.6483578e-09 7.773847e-10 -330.27187 0 Loop time of 0.530671 on 1 procs for 573 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.271569654 -330.271874289 -330.271874289 Force two-norm initial, final = 0.254472 7.93478e-12 Force max component initial, final = 0.228444 2.04269e-12 Final line search alpha, max atom move = 1 2.04269e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42497 | 0.42497 | 0.42497 | 0.0 | 80.08 Neigh | 0.012839 | 0.012839 | 0.012839 | 0.0 | 2.42 Comm | 0.034073 | 0.034073 | 0.034073 | 0.0 | 6.42 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.11 Other | | 0.05811 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 32 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 : 1572500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572500 -330.26237 -330.26237 25.169459 8.5776004 17.277821 49.652956 -330.26237 0 1572600 -330.26241 -330.26241 -1.1377138 -0.27604565 -1.0133283 -2.1237673 -330.26241 0 1572700 -330.26241 -330.26241 -0.47395495 -0.42546597 -0.022324607 -0.97407428 -330.26241 0 1572800 -330.26241 -330.26241 -0.28699395 -0.035629809 -0.47283033 -0.35252171 -330.26241 0 1572900 -330.26241 -330.26241 0.22311758 0.57859683 -0.18208998 0.27284588 -330.26241 0 1573000 -330.26241 -330.26241 0.050882907 0.1505052 0.061698392 -0.059554868 -330.26241 0 1573023 -330.26241 -330.26241 -0.026187102 -0.027639299 -0.032836988 -0.01808502 -330.26241 0 Loop time of 0.593635 on 1 procs for 523 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 = -330.262366594 -330.262408044 -330.262408044 Force two-norm initial, final = 0.0715825 6.43041e-05 Force max component initial, final = 0.061531 4.06933e-05 Final line search alpha, max atom move = 1 4.06933e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50629 | 0.50629 | 0.50629 | 0.0 | 85.29 Neigh | 0.0056717 | 0.0056717 | 0.0056717 | 0.0 | 0.96 Comm | 0.012973 | 0.012973 | 0.012973 | 0.0 | 2.19 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.06807 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1573023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573023 -330.26448 -330.26448 -48.627652 -22.252221 -33.267586 -90.363148 -330.26448 0 1573100 -330.26454 -330.26454 -0.40621871 -0.20722029 -1.2536086 0.2421728 -330.26454 0 1573200 -330.26454 -330.26454 -0.99132445 -0.6734441 -0.14537633 -2.1551529 -330.26454 0 1573300 -330.26454 -330.26454 -0.20477724 -0.20256934 -0.26855388 -0.14320851 -330.26454 0 1573400 -330.26454 -330.26454 -0.12808348 -0.29355034 -0.54994016 0.45924006 -330.26454 0 1573500 -330.26454 -330.26454 0.15439256 0.13015336 0.2048024 0.12822191 -330.26454 0 1573572 -330.26454 -330.26454 0.013727961 -0.010619076 0.081873932 -0.030070974 -330.26454 0 Loop time of 0.611334 on 1 procs for 549 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 = -330.264476456 -330.264537994 -330.264537994 Force two-norm initial, final = 0.126096 0.000120395 Force max component initial, final = 0.111982 0.000101457 Final line search alpha, max atom move = 1 0.000101457 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51535 | 0.51535 | 0.51535 | 0.0 | 84.30 Neigh | 0.0093868 | 0.0093868 | 0.0093868 | 0.0 | 1.54 Comm | 0.029257 | 0.029257 | 0.029257 | 0.0 | 4.79 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.0567 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1573572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573572 -330.27774 -330.27774 -110.32786 -30.403247 -80.80818 -219.77215 -330.27774 0 1573600 -330.27808 -330.27808 19.746953 11.430251 17.549635 30.260973 -330.27808 0 1573700 -330.2781 -330.2781 1.7611237 0.75456184 0.439441 4.0893683 -330.2781 0 1573800 -330.2781 -330.2781 0.34627097 0.37927186 -0.61766633 1.2772074 -330.2781 0 1573900 -330.2781 -330.2781 0.35588555 0.57957955 -0.04465019 0.53272729 -330.2781 0 1574000 -330.2781 -330.2781 0.013634262 -0.0022652972 0.031308436 0.011859647 -330.2781 0 1574041 -330.2781 -330.2781 -0.00068123283 0.0027299533 -0.0024261071 -0.0023475447 -330.2781 0 Loop time of 0.428369 on 1 procs for 469 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 = -330.277737749 -330.278097735 -330.278097735 Force two-norm initial, final = 0.301851 7.16586e-06 Force max component initial, final = 0.27234 3.38265e-06 Final line search alpha, max atom move = 1 3.38265e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35056 | 0.35056 | 0.35056 | 0.0 | 81.83 Neigh | 0.014799 | 0.014799 | 0.014799 | 0.0 | 3.45 Comm | 0.012222 | 0.012222 | 0.012222 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.11 Other | | 0.0502 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1574041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574041 -330.3013 -330.3013 -148.87241 6.5686404 -123.42102 -329.76487 -330.3013 0 1574100 -330.30209 -330.30209 -2.6047765 -0.21522372 6.5281391 -14.127245 -330.30209 0 1574200 -330.30213 -330.30213 -7.2191084 -10.709805 -1.8443256 -9.1031942 -330.30213 0 1574300 -330.30213 -330.30213 -0.036104446 -0.55691361 0.21859589 0.23000438 -330.30213 0 1574400 -330.30213 -330.30213 0.19290028 0.20262699 0.19449858 0.18157526 -330.30213 0 1574500 -330.30213 -330.30213 -0.00048377439 -0.00035603508 -0.00014458717 -0.00095070092 -330.30213 0 1574600 -330.30213 -330.30213 -1.8154975e-06 -1.1017339e-05 -1.3556323e-06 6.926479e-06 -330.30213 0 1574700 -330.30213 -330.30213 8.6679959e-08 1.1588211e-06 -1.0209555e-06 1.2217425e-07 -330.30213 0 1574800 -330.30213 -330.30213 2.3844682e-08 -1.5949802e-08 5.8464761e-08 2.9019088e-08 -330.30213 0 1574824 -330.30213 -330.30213 -1.7692359e-09 -6.2610489e-11 -8.2341279e-10 -4.4216845e-09 -330.30213 0 Loop time of 1.38429 on 1 procs for 783 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 = -330.301296854 -330.30213403 -330.30213403 Force two-norm initial, final = 0.450667 1.35683e-11 Force max component initial, final = 0.408605 5.47902e-12 Final line search alpha, max atom move = 1 5.47902e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 82.26 Neigh | 0.091453 | 0.091453 | 0.091453 | 0.0 | 6.61 Comm | 0.037804 | 0.037804 | 0.037804 | 0.0 | 2.73 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.06 Other | | 0.1153 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 117 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 : 1574824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574824 -330.33316 -330.33316 -171.24398 67.875447 -161.11692 -420.49047 -330.33316 0 1574900 -330.33455 -330.33455 -1.285109 6.2489746 2.0617808 -12.166082 -330.33455 0 1575000 -330.33456 -330.33456 -0.10071584 0.56911638 0.23534169 -1.1066056 -330.33456 0 1575100 -330.33457 -330.33457 -0.068150528 -0.35340365 0.079443123 0.069508948 -330.33457 0 1575200 -330.33457 -330.33457 -0.32164354 -0.18483892 -0.45143642 -0.32865529 -330.33457 0 1575300 -330.33457 -330.33457 0.00092457542 0.0019936295 0.0033602772 -0.0025801804 -330.33457 0 1575400 -330.33457 -330.33457 -9.7826478e-06 1.8240943e-05 -5.2641588e-05 5.0527014e-06 -330.33457 0 1575445 -330.33457 -330.33457 4.3410505e-06 2.2476513e-06 2.4960496e-06 8.2794506e-06 -330.33457 0 Loop time of 0.765641 on 1 procs for 621 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.333163298 -330.33456506 -330.33456506 Force two-norm initial, final = 0.582138 1.51226e-08 Force max component initial, final = 0.520957 1.02585e-08 Final line search alpha, max atom move = 1 1.02585e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65134 | 0.65134 | 0.65134 | 0.0 | 85.07 Neigh | 0.041116 | 0.041116 | 0.041116 | 0.0 | 5.37 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 3.59 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.07 Other | | 0.04503 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1575445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575445 -330.3704 -330.3704 -188.68946 120.31718 -195.56439 -490.82118 -330.3704 0 1575500 -330.3723 -330.3723 2.1933086 -9.5660254 4.7450141 11.400937 -330.3723 0 1575600 -330.37236 -330.37236 4.4389928 4.5822133 7.9941401 0.74062497 -330.37236 0 1575700 -330.37236 -330.37236 1.3360502 -0.24780974 2.2715713 1.9843892 -330.37236 0 1575800 -330.37236 -330.37236 -0.15693103 -0.31333669 -0.30385416 0.14639775 -330.37236 0 1575900 -330.37236 -330.37236 0.012173463 0.095877423 -0.10597212 0.046615087 -330.37236 0 1576000 -330.37236 -330.37236 -0.010344499 -0.051503044 0.03665848 -0.016188934 -330.37236 0 1576100 -330.37236 -330.37236 -0.0030401519 -0.0006817214 -0.0027538047 -0.0056849296 -330.37236 0 1576200 -330.37236 -330.37236 0.00061168135 0.00044254456 0.00079023276 0.00060226674 -330.37236 0 1576300 -330.37236 -330.37236 5.429151e-10 1.6099247e-08 -5.019222e-09 -9.4512796e-09 -330.37236 0 1576309 -330.37236 -330.37236 -8.1655024e-08 -6.641119e-08 -8.8946352e-08 -8.9607529e-08 -330.37236 0 Loop time of 0.993665 on 1 procs for 864 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 = -330.370395487 -330.372361547 -330.372361547 Force two-norm initial, final = 0.691478 1.7696e-10 Force max component initial, final = 0.608008 1.11017e-10 Final line search alpha, max atom move = 1 1.11017e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87323 | 0.87323 | 0.87323 | 0.0 | 87.88 Neigh | 0.022114 | 0.022114 | 0.022114 | 0.0 | 2.23 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.01 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.08 Other | | 0.07735 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576309 -330.4093 -330.4093 -200.12317 152.33787 -226.0435 -526.66389 -330.4093 0 1576400 -330.41161 -330.41161 -7.6354788 -33.579207 6.5586583 4.1141123 -330.41161 0 1576500 -330.41165 -330.41165 2.9766967 2.3538543 3.2756634 3.3005725 -330.41165 0 1576600 -330.41165 -330.41165 -0.076215268 -0.18573951 0.062730108 -0.10563641 -330.41165 0 1576700 -330.41165 -330.41165 -0.053143806 -0.081463504 -0.078826002 0.00085808783 -330.41165 0 1576800 -330.41165 -330.41165 0.0022545697 0.0053602817 -0.0030471869 0.0044506143 -330.41165 0 1576900 -330.41165 -330.41165 0.03732648 0.033053216 0.036046786 0.042879436 -330.41165 0 1577000 -330.41165 -330.41165 0.0026391947 0.010000453 -0.00014718616 -0.0019356823 -330.41165 0 1577100 -330.41165 -330.41165 1.7185316e-06 1.8689545e-06 1.5603249e-06 1.7263154e-06 -330.41165 0 1577200 -330.41165 -330.41165 -5.3453455e-09 -7.9217647e-09 -4.8059977e-09 -3.3082741e-09 -330.41165 0 1577220 -330.41165 -330.41165 7.3385571e-09 1.0309864e-08 7.3125904e-10 1.0974548e-08 -330.41165 0 Loop time of 1.16605 on 1 procs for 911 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 = -330.409298307 -330.411649317 -330.411649317 Force two-norm initial, final = 0.755547 1.90646e-11 Force max component initial, final = 0.652307 1.35949e-11 Final line search alpha, max atom move = 1 1.35949e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95386 | 0.95386 | 0.95386 | 0.0 | 81.80 Neigh | 0.083207 | 0.083207 | 0.083207 | 0.0 | 7.14 Comm | 0.038321 | 0.038321 | 0.038321 | 0.0 | 3.29 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.07 Other | | 0.08964 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577220 -330.44496 -330.44496 -192.39152 171.63187 -247.97567 -500.83077 -330.44496 0 1577300 -330.4472 -330.4472 5.4266944 3.551144 6.9018151 5.8271241 -330.4472 0 1577400 -330.44723 -330.44723 1.3927039 -0.21482878 1.818201 2.5747396 -330.44723 0 1577500 -330.44723 -330.44723 3.3908398 3.0894083 5.6787984 1.4043127 -330.44723 0 1577600 -330.44723 -330.44723 1.19741 2.8518372 0.97422199 -0.23382909 -330.44723 0 1577700 -330.44723 -330.44723 1.3441491 2.369792 -0.77071784 2.4333732 -330.44723 0 1577800 -330.44723 -330.44723 0.49549988 0.95853486 -0.030178211 0.55814299 -330.44723 0 1577900 -330.44723 -330.44723 0.1568943 0.18876062 0.19825704 0.083665225 -330.44723 0 1577976 -330.44723 -330.44723 -0.046651651 -0.072224489 -0.033209347 -0.034521116 -330.44723 0 Loop time of 0.883038 on 1 procs for 756 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 = -330.444963734 -330.447232981 -330.447232981 Force two-norm initial, final = 0.743554 0.000108738 Force max component initial, final = 0.620208 8.93945e-05 Final line search alpha, max atom move = 1 8.93945e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75837 | 0.75837 | 0.75837 | 0.0 | 85.88 Neigh | 0.052187 | 0.052187 | 0.052187 | 0.0 | 5.91 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 2.12 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.05296 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577976 -330.47065 -330.47065 -149.80685 186.23997 -253.66361 -381.99691 -330.47065 0 1578000 -330.47194 -330.47194 11.060138 -5.7290741 48.074489 -9.1650012 -330.47194 0 1578100 -330.47215 -330.47215 12.5612 7.0484321 12.626715 18.008454 -330.47215 0 1578200 -330.47217 -330.47217 -0.068594149 -0.15452902 -0.20238885 0.15113542 -330.47217 0 1578300 -330.47217 -330.47217 0.056310412 0.053026605 0.014439629 0.101465 -330.47217 0 1578400 -330.47217 -330.47217 -0.0009236724 -0.0024355357 0.0029769219 -0.0033124034 -330.47217 0 1578409 -330.47217 -330.47217 4.8329334e-05 0.00224738 0.0011471531 -0.0032495451 -330.47217 0 Loop time of 0.762037 on 1 procs for 433 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 = -330.470648798 -330.472166371 -330.472166371 Force two-norm initial, final = 0.627235 1.07743e-05 Force max component initial, final = 0.472971 4.02399e-06 Final line search alpha, max atom move = 1 4.02399e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56939 | 0.56939 | 0.56939 | 0.0 | 74.72 Neigh | 0.064873 | 0.064873 | 0.064873 | 0.0 | 8.51 Comm | 0.040935 | 0.040935 | 0.040935 | 0.0 | 5.37 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.06 Other | | 0.08629 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1578409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578409 -330.47836 -330.47836 -60.661001 199.03919 -233.80877 -147.21343 -330.47836 0 1578500 -330.47877 -330.47877 -2.6931682 -3.6335704 -6.6634606 2.2175265 -330.47877 0 1578600 -330.47878 -330.47878 0.12823734 0.33286801 0.047232764 0.0046112428 -330.47878 0 1578700 -330.47878 -330.47878 -0.4175888 -0.25885646 -0.54436986 -0.44954009 -330.47878 0 1578800 -330.47878 -330.47878 0.068345589 0.61230749 -0.036785752 -0.37048497 -330.47878 0 1578900 -330.47878 -330.47878 0.0096631528 0.043707687 -0.024700909 0.0099826807 -330.47878 0 1579000 -330.47878 -330.47878 0.0003871762 -0.0022211709 0.0018050108 0.0015776888 -330.47878 0 1579100 -330.47878 -330.47878 2.186472e-05 0.0002462616 8.6833763e-05 -0.00026750121 -330.47878 0 1579133 -330.47878 -330.47878 5.4269122e-07 1.0372612e-05 1.069964e-05 -1.9444179e-05 -330.47878 0 Loop time of 1.20538 on 1 procs for 724 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.47835893 -330.47878066 -330.47878066 Force two-norm initial, final = 0.426356 5.59275e-08 Force max component initial, final = 0.289452 2.40729e-08 Final line search alpha, max atom move = 1 2.40729e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98264 | 0.98264 | 0.98264 | 0.0 | 81.52 Neigh | 0.041964 | 0.041964 | 0.041964 | 0.0 | 3.48 Comm | 0.018604 | 0.018604 | 0.018604 | 0.0 | 1.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.1613 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1579133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579133 -330.46121 -330.46121 87.115011 228.96013 -192.78787 225.17278 -330.46121 0 1579200 -330.46182 -330.46182 2.7562325 1.9425825 3.4589436 2.8671715 -330.46182 0 1579300 -330.46185 -330.46185 0.26029696 -0.67559163 1.1607725 0.29570999 -330.46185 0 1579400 -330.46185 -330.46185 1.3852439 3.0740287 0.74439718 0.3373057 -330.46185 0 1579500 -330.46185 -330.46185 0.023836527 0.017128488 0.1200976 -0.065716509 -330.46185 0 1579600 -330.46185 -330.46185 0.40097425 0.14118636 0.5447232 0.5170132 -330.46185 0 1579700 -330.46185 -330.46185 0.019213646 -0.024898204 0.14133658 -0.058797435 -330.46185 0 1579800 -330.46185 -330.46185 0.011361795 -0.023588509 0.021379918 0.036293977 -330.46185 0 1579900 -330.46185 -330.46185 0.017908395 0.024202216 0.015184932 0.014338037 -330.46185 0 1580000 -330.46185 -330.46185 0.0001494364 0.00014027778 1.911301e-05 0.00028891843 -330.46185 0 1580100 -330.46185 -330.46185 2.285589e-06 3.8460318e-06 4.4489541e-07 2.5658399e-06 -330.46185 0 1580158 -330.46185 -330.46185 2.7205328e-09 -3.8112358e-09 1.6489769e-08 -4.5169346e-09 -330.46185 0 Loop time of 1.24105 on 1 procs for 1025 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 = -330.461208423 -330.46184675 -330.46184675 Force two-norm initial, final = 0.471507 3.06184e-11 Force max component initial, final = 0.283433 2.04207e-11 Final line search alpha, max atom move = 1 2.04207e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 85.92 Neigh | 0.017027 | 0.017027 | 0.017027 | 0.0 | 1.37 Comm | 0.052922 | 0.052922 | 0.052922 | 0.0 | 4.26 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.08 Other | | 0.1035 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580158 -330.41393 -330.41393 308.1514 300.30796 -151.16157 775.30781 -330.41393 0 1580200 -330.41837 -330.41837 3.7083008 4.1191768 -58.495723 65.501449 -330.41837 0 1580300 -330.41859 -330.41859 3.770996 13.745583 8.9152826 -11.347877 -330.41859 0 1580400 -330.4186 -330.4186 -1.0626218 0.63917578 -1.6728532 -2.154188 -330.4186 0 1580500 -330.4186 -330.4186 0.013942725 -0.021641121 0.11066942 -0.047200125 -330.4186 0 1580600 -330.4186 -330.4186 -0.026994831 0.02513397 0.048494116 -0.15461258 -330.4186 0 1580677 -330.4186 -330.4186 0.0070763635 0.0048505453 0.012200518 0.0041780277 -330.4186 0 Loop time of 0.768017 on 1 procs for 519 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 = -330.41392778 -330.418596804 -330.418596804 Force two-norm initial, final = 1.08053 2.1784e-05 Force max component initial, final = 0.959835 1.51123e-05 Final line search alpha, max atom move = 1 1.51123e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63185 | 0.63185 | 0.63185 | 0.0 | 82.27 Neigh | 0.060979 | 0.060979 | 0.060979 | 0.0 | 7.94 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 3.18 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.09 Other | | 0.04995 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1580677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580677 -330.34153 -330.34153 446.99369 283.84107 -105.41708 1162.5571 -330.34153 0 1580700 -330.3505 -330.3505 -17.259465 -4.8247414 -30.58917 -16.364485 -330.3505 0 1580800 -330.35094 -330.35094 -16.077921 1.0377668 -28.685931 -20.585599 -330.35094 0 1580900 -330.35099 -330.35099 0.15721111 0.056987048 -0.9822013 1.3968476 -330.35099 0 1581000 -330.35099 -330.35099 -0.28844654 -0.30186549 -0.21611501 -0.34735912 -330.35099 0 1581100 -330.35099 -330.35099 -1.1477158 -0.98118376 -1.413846 -1.0481177 -330.35099 0 1581200 -330.35099 -330.35099 0.00099593482 -0.012435761 0.0063475895 0.0090759762 -330.35099 0 1581300 -330.35099 -330.35099 0.00095307825 0.0017948528 0.00054757397 0.00051680795 -330.35099 0 1581400 -330.35099 -330.35099 -2.948969e-05 -3.7154461e-05 -2.0735739e-05 -3.0578869e-05 -330.35099 0 1581451 -330.35099 -330.35099 1.1785647e-08 -9.4845504e-09 1.8684984e-08 2.6156506e-08 -330.35099 0 Loop time of 1.16492 on 1 procs for 774 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 = -330.341528856 -330.35099442 -330.35099442 Force two-norm initial, final = 1.54176 5.22369e-11 Force max component initial, final = 1.43958 3.23796e-11 Final line search alpha, max atom move = 1 3.23796e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86497 | 0.86497 | 0.86497 | 0.0 | 74.25 Neigh | 0.12915 | 0.12915 | 0.12915 | 0.0 | 11.09 Comm | 0.083567 | 0.083567 | 0.083567 | 0.0 | 7.17 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.08 Other | | 0.08618 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 1581451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581451 -330.254 -330.254 503.40277 213.79408 -58.882632 1355.2969 -330.254 0 1581500 -330.26591 -330.26591 13.688552 15.614611 50.020356 -24.569313 -330.26591 0 1581600 -330.26627 -330.26627 2.1206005 12.447511 -1.919318 -4.1663919 -330.26627 0 1581700 -330.26628 -330.26628 0.23287143 0.74905192 -1.5126091 1.4621715 -330.26628 0 1581800 -330.26628 -330.26628 -0.012292991 0.041433147 -0.041124657 -0.037187462 -330.26628 0 1581900 -330.26628 -330.26628 -1.8799047e-05 -0.00012664917 -9.0380349e-05 0.00016063238 -330.26628 0 1582000 -330.26628 -330.26628 -0.00025607116 -0.00024868189 -0.00025384125 -0.00026569036 -330.26628 0 1582100 -330.26628 -330.26628 -8.7428079e-07 1.8759277e-05 8.0289344e-06 -2.9411054e-05 -330.26628 0 1582200 -330.26628 -330.26628 2.3817868e-07 1.1937857e-07 -1.374037e-07 7.3256116e-07 -330.26628 0 1582300 -330.26628 -330.26628 1.4511619e-08 4.9964644e-08 -1.6721495e-08 1.0291707e-08 -330.26628 0 1582340 -330.26628 -330.26628 5.9959561e-09 -2.9250405e-09 3.8953109e-09 1.7017598e-08 -330.26628 0 Loop time of 1.13311 on 1 procs for 889 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 = -330.253997041 -330.266281564 -330.266281564 Force two-norm initial, final = 1.76571 2.20964e-11 Force max component initial, final = 1.67876 2.10727e-11 Final line search alpha, max atom move = 1 2.10727e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86789 | 0.86789 | 0.86789 | 0.0 | 76.59 Neigh | 0.12055 | 0.12055 | 0.12055 | 0.0 | 10.64 Comm | 0.028428 | 0.028428 | 0.028428 | 0.0 | 2.51 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.09 Other | | 0.115 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 146 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 : 1582340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582340 -330.15931 -330.15931 520.82282 142.54518 -17.099977 1437.0232 -330.15931 0 1582400 -330.17236 -330.17236 -85.269587 -119.4716 -39.8098 -96.527363 -330.17236 0 1582500 -330.17265 -330.17265 -0.38304962 1.115547 -0.83920006 -1.4254957 -330.17265 0 1582600 -330.17265 -330.17265 -0.47871599 -0.15415026 -0.89133596 -0.39066176 -330.17265 0 1582700 -330.17265 -330.17265 0.065104481 0.15680086 0.0067477516 0.031764827 -330.17265 0 1582800 -330.17265 -330.17265 -0.02141781 -0.036269308 0.069340858 -0.09732498 -330.17265 0 1582900 -330.17265 -330.17265 -0.003780877 -0.051975503 -0.094627608 0.13526048 -330.17265 0 1583000 -330.17265 -330.17265 -0.097881405 -0.053147183 -0.16912535 -0.071371678 -330.17265 0 1583068 -330.17265 -330.17265 -0.0012029659 0.00043706513 -0.004143341 9.7378153e-05 -330.17265 0 Loop time of 1.07086 on 1 procs for 728 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 = -330.159306671 -330.172652241 -330.172652241 Force two-norm initial, final = 1.85789 5.95624e-06 Force max component initial, final = 1.78061 5.13621e-06 Final line search alpha, max atom move = 1 5.13621e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91824 | 0.91824 | 0.91824 | 0.0 | 85.75 Neigh | 0.048836 | 0.048836 | 0.048836 | 0.0 | 4.56 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 2.07 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.08 Other | | 0.08062 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 109 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 : 1583068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583068 -330.06425 -330.06425 515.01332 84.313037 14.368092 1446.3588 -330.06425 0 1583100 -330.07674 -330.07674 76.469499 60.377393 141.71984 27.311261 -330.07674 0 1583200 -330.07732 -330.07732 3.5178621 1.3525211 11.227649 -2.0265842 -330.07732 0 1583300 -330.07732 -330.07732 -1.3259679 -1.8104556 -0.582561 -1.5848872 -330.07732 0 1583400 -330.07732 -330.07732 0.13637432 0.54572413 0.45918048 -0.59578166 -330.07732 0 1583500 -330.07732 -330.07732 -0.0090542623 -0.044752795 0.062366272 -0.044776264 -330.07732 0 1583600 -330.07732 -330.07732 -7.4277163e-06 5.6576406e-05 -5.2116225e-05 -2.6743329e-05 -330.07732 0 1583645 -330.07732 -330.07732 1.6818254e-06 7.6713825e-06 -5.5572251e-06 2.9313189e-06 -330.07732 0 Loop time of 1.02083 on 1 procs for 577 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 = -330.064250553 -330.077324407 -330.077324407 Force two-norm initial, final = 1.86341 1.25829e-08 Force max component initial, final = 1.79284 9.51499e-09 Final line search alpha, max atom move = 1 9.51499e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7961 | 0.7961 | 0.7961 | 0.0 | 77.99 Neigh | 0.070993 | 0.070993 | 0.070993 | 0.0 | 6.95 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 1.61 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.1365 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 98 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 : 1583645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583645 -329.97393 -329.97393 491.5966 41.068309 34.571827 1399.1497 -329.97393 0 1583700 -329.98558 -329.98558 23.588192 29.253948 44.901395 -3.3907664 -329.98558 0 1583800 -329.98577 -329.98577 1.1231041 0.56928867 0.87150903 1.9285145 -329.98577 0 1583900 -329.98578 -329.98578 -0.09368316 0.13313699 -0.40089435 -0.01329211 -329.98578 0 1584000 -329.98578 -329.98578 0.099592749 0.095448156 0.10444788 0.098882206 -329.98578 0 1584100 -329.98578 -329.98578 -0.00072271049 -0.0014277734 -0.00025576643 -0.00048459159 -329.98578 0 1584200 -329.98578 -329.98578 -9.1366278e-06 4.5895436e-05 9.2104022e-07 -7.4226359e-05 -329.98578 0 1584268 -329.98578 -329.98578 1.9933553e-06 1.3157545e-06 2.3136486e-06 2.3506626e-06 -329.98578 0 Loop time of 0.955556 on 1 procs for 623 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.973931126 -329.985779727 -329.985779727 Force two-norm initial, final = 1.79957 4.4122e-09 Force max component initial, final = 1.73499 2.91432e-09 Final line search alpha, max atom move = 1 2.91432e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77505 | 0.77505 | 0.77505 | 0.0 | 81.11 Neigh | 0.06485 | 0.06485 | 0.06485 | 0.0 | 6.79 Comm | 0.03393 | 0.03393 | 0.03393 | 0.0 | 3.55 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.08094 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1584268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584268 -329.89164 -329.89164 453.46813 9.8970507 45.653981 1304.8534 -329.89164 0 1584300 -329.9012 -329.9012 3.1511299 -7.5147 -40.704419 57.672509 -329.9012 0 1584400 -329.90163 -329.90163 -0.49155686 -0.48247939 1.1686438 -2.1608349 -329.90163 0 1584500 -329.90167 -329.90167 -0.61143815 -0.69672702 -0.72305072 -0.41453671 -329.90167 0 1584600 -329.90167 -329.90167 -0.65322181 0.13780806 -0.8022441 -1.2952294 -329.90167 0 1584700 -329.90167 -329.90167 0.33630495 0.39074296 0.24439044 0.37378144 -329.90167 0 1584738 -329.90167 -329.90167 0.0093253113 0.02125913 0.005451414 0.0012653902 -329.90167 0 Loop time of 0.88051 on 1 procs for 470 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.891643026 -329.901671747 -329.901671747 Force two-norm initial, final = 1.67703 4.38153e-05 Force max component initial, final = 1.61868 2.63867e-05 Final line search alpha, max atom move = 1 2.63867e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73378 | 0.73378 | 0.73378 | 0.0 | 83.34 Neigh | 0.048498 | 0.048498 | 0.048498 | 0.0 | 5.51 Comm | 0.030885 | 0.030885 | 0.030885 | 0.0 | 3.51 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.06676 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 116 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 : 1584738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584738 -329.819 -329.819 399.96441 -19.071839 46.897911 1172.0672 -329.819 0 1584800 -329.82679 -329.82679 17.998784 -0.41259706 35.061284 19.347664 -329.82679 0 1584900 -329.82692 -329.82692 -0.25654709 -0.36956769 -0.41062378 0.010550205 -329.82692 0 1585000 -329.82692 -329.82692 -0.21204643 0.55903691 0.37379836 -1.5689746 -329.82692 0 1585100 -329.82692 -329.82692 -0.34361571 -0.30903477 -0.31264166 -0.4091707 -329.82692 0 1585200 -329.82692 -329.82692 8.5779978e-05 0.00087327442 -8.4017359e-05 -0.00053191713 -329.82692 0 1585300 -329.82692 -329.82692 -3.4412186e-05 3.4316082e-05 4.8756081e-05 -0.00018630872 -329.82692 0 1585368 -329.82692 -329.82692 5.7481428e-07 2.2460967e-07 2.372039e-06 -8.7220581e-07 -329.82692 0 Loop time of 0.840244 on 1 procs for 630 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 = -329.818996716 -329.826924557 -329.826924557 Force two-norm initial, final = 1.50606 4.57198e-09 Force max component initial, final = 1.45448 2.94444e-09 Final line search alpha, max atom move = 1 2.94444e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63819 | 0.63819 | 0.63819 | 0.0 | 75.95 Neigh | 0.087542 | 0.087542 | 0.087542 | 0.0 | 10.42 Comm | 0.027225 | 0.027225 | 0.027225 | 0.0 | 3.24 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.10 Other | | 0.08634 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1585368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585368 -329.75627 -329.75627 336.08807 -45.773928 40.086082 1013.9521 -329.75627 0 1585400 -329.76186 -329.76186 -16.361093 -20.364691 -26.135393 -2.5831955 -329.76186 0 1585500 -329.76212 -329.76212 7.1723081 5.4330212 7.7097766 8.3741264 -329.76212 0 1585600 -329.76213 -329.76213 -4.1904027 -3.4748382 -4.9702954 -4.1260744 -329.76213 0 1585700 -329.76213 -329.76213 0.053180393 -0.061142751 0.20078019 0.019903737 -329.76213 0 1585800 -329.76213 -329.76213 -0.0062068289 -0.0068779665 -0.0045317324 -0.0072107879 -329.76213 0 1585896 -329.76213 -329.76213 5.6473925e-06 2.9381688e-06 1.0293028e-05 3.7109803e-06 -329.76213 0 Loop time of 0.727709 on 1 procs for 528 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 = -329.756273582 -329.76212801 -329.76212801 Force two-norm initial, final = 1.30354 1.41011e-08 Force max component initial, final = 1.25868 1.27804e-08 Final line search alpha, max atom move = 1 1.27804e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61492 | 0.61492 | 0.61492 | 0.0 | 84.50 Neigh | 0.039301 | 0.039301 | 0.039301 | 0.0 | 5.40 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 2.07 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.07 Other | | 0.05779 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1585896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585896 -329.70326 -329.70326 270.64408 -61.35846 29.376789 843.91391 -329.70326 0 1585900 -329.70428 -329.70428 -252.25055 -483.72178 -630.7529 357.72303 -329.70428 0 1586000 -329.70728 -329.70728 -3.5548359 1.7848424 -5.667076 -6.782274 -329.70728 0 1586100 -329.70729 -329.70729 -1.2901837 -0.83689327 -5.0579661 2.0243083 -329.70729 0 1586200 -329.70729 -329.70729 0.0088641834 0.011629834 0.0056379484 0.0093247678 -329.70729 0 1586300 -329.70729 -329.70729 -0.0064898085 -0.0082857203 -0.0040916816 -0.0070920238 -329.70729 0 1586400 -329.70729 -329.70729 -2.7648629e-05 -2.668965e-05 -3.3528127e-05 -2.2728112e-05 -329.70729 0 1586500 -329.70729 -329.70729 1.0460445e-06 -2.5713309e-07 -1.3095295e-06 4.7047962e-06 -329.70729 0 1586505 -329.70729 -329.70729 1.674303e-07 4.4537667e-07 6.6519182e-07 -6.082776e-07 -329.70729 0 Loop time of 0.997364 on 1 procs for 609 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 = -329.703260862 -329.707291776 -329.707291776 Force two-norm initial, final = 1.08623 1.44155e-09 Force max component initial, final = 1.0479 8.26137e-10 Final line search alpha, max atom move = 1 8.26137e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74199 | 0.74199 | 0.74199 | 0.0 | 74.40 Neigh | 0.069123 | 0.069123 | 0.069123 | 0.0 | 6.93 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 1.62 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.1694 | | | 16.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586505 -329.65987 -329.65987 209.79906 -59.540308 17.807784 671.1297 -329.65987 0 1586600 -329.6624 -329.6624 -0.12375777 -4.724691 12.926923 -8.5735051 -329.6624 0 1586700 -329.66242 -329.66242 -1.0813013 -1.1518705 -0.82329344 -1.2687399 -329.66242 0 1586800 -329.66242 -329.66242 -1.1340739 -1.606945 -0.89277221 -0.90250439 -329.66242 0 1586900 -329.66242 -329.66242 -0.12310437 -0.13990175 -0.053574624 -0.17583675 -329.66242 0 1587000 -329.66242 -329.66242 -0.034027358 -0.056031247 -0.034512959 -0.011537869 -329.66242 0 1587100 -329.66242 -329.66242 0.01894907 0.017881365 0.010077512 0.028888331 -329.66242 0 1587200 -329.66242 -329.66242 -0.00025991287 -0.00055933567 0.00089382727 -0.0011142302 -329.66242 0 1587300 -329.66242 -329.66242 -7.3153154e-09 -4.8624701e-08 7.9593092e-08 -5.2914337e-08 -329.66242 0 1587330 -329.66242 -329.66242 7.4575175e-08 9.5035438e-08 6.4667019e-08 6.4023069e-08 -329.66242 0 Loop time of 0.687787 on 1 procs for 825 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 = -329.659865521 -329.6624181 -329.6624181 Force two-norm initial, final = 0.864661 2.28072e-10 Force max component initial, final = 0.833542 1.18067e-10 Final line search alpha, max atom move = 1 1.18067e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57711 | 0.57711 | 0.57711 | 0.0 | 83.91 Neigh | 0.030356 | 0.030356 | 0.030356 | 0.0 | 4.41 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 2.91 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.11 Other | | 0.05934 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1587330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587330 -329.62635 -329.62635 157.20654 -37.628263 7.7593959 501.48849 -329.62635 0 1587400 -329.62777 -329.62777 -7.315832 -21.745215 4.9559538 -5.1582352 -329.62777 0 1587500 -329.62779 -329.62779 -0.43019336 -0.82273381 -0.54021591 0.072369649 -329.62779 0 1587600 -329.62779 -329.62779 -0.44234163 -0.65983867 -0.46664463 -0.2005416 -329.62779 0 1587700 -329.62779 -329.62779 0.43361923 -0.0064976153 1.1414233 0.16593204 -329.62779 0 1587800 -329.62779 -329.62779 0.014903453 0.010298866 0.016292132 0.01811936 -329.62779 0 1587900 -329.62779 -329.62779 0.0035704318 0.0033650713 0.0046320638 0.0027141602 -329.62779 0 1588000 -329.62779 -329.62779 1.0668307e-05 1.0879345e-05 8.084173e-06 1.3041402e-05 -329.62779 0 1588100 -329.62779 -329.62779 5.8380295e-08 2.2012763e-06 -1.9599318e-06 -6.6203631e-08 -329.62779 0 1588178 -329.62779 -329.62779 4.6561213e-10 6.3693419e-09 -2.7287238e-09 -2.2437817e-09 -329.62779 0 Loop time of 0.888882 on 1 procs for 848 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 = -329.626351126 -329.627790038 -329.627790038 Force two-norm initial, final = 0.6454 1.13599e-11 Force max component initial, final = 0.622961 7.91371e-12 Final line search alpha, max atom move = 1 7.91371e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68948 | 0.68948 | 0.68948 | 0.0 | 77.57 Neigh | 0.10635 | 0.10635 | 0.10635 | 0.0 | 11.96 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 2.14 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.08 Other | | 0.07314 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1588178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588178 -329.60339 -329.60339 110.38557 -5.3833777 1.0153145 335.52476 -329.60339 0 1588200 -329.60401 -329.60401 -1.0687306 -15.170566 6.8330813 5.1312926 -329.60401 0 1588300 -329.60405 -329.60405 -0.26264068 -3.9349782 1.1639341 1.983122 -329.60405 0 1588400 -329.60405 -329.60405 -0.26690584 -0.67768481 -0.2412855 0.11825279 -329.60405 0 1588500 -329.60405 -329.60405 -0.065940829 -0.071794581 -0.13930997 0.013282061 -329.60405 0 1588600 -329.60405 -329.60405 -4.9267788e-06 -0.036118934 0.025034677 0.011069476 -329.60405 0 1588700 -329.60405 -329.60405 -6.7878366e-06 -4.6250812e-05 -0.00010252995 0.00012841725 -329.60405 0 1588800 -329.60405 -329.60405 -1.0619049e-05 -6.7927488e-06 -1.5509764e-05 -9.5546342e-06 -329.60405 0 1588900 -329.60405 -329.60405 9.3409702e-09 5.0050002e-08 1.5892164e-08 -3.7919256e-08 -329.60405 0 1588909 -329.60405 -329.60405 -3.0614631e-08 -3.3664361e-08 -3.7916383e-08 -2.0263151e-08 -329.60405 0 Loop time of 0.6689 on 1 procs for 731 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 = -329.60339332 -329.604052464 -329.604052464 Force two-norm initial, final = 0.430902 8.39539e-11 Force max component initial, final = 0.416855 4.71123e-11 Final line search alpha, max atom move = 1 4.71123e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5663 | 0.5663 | 0.5663 | 0.0 | 84.66 Neigh | 0.035052 | 0.035052 | 0.035052 | 0.0 | 5.24 Comm | 0.016561 | 0.016561 | 0.016561 | 0.0 | 2.48 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.10 Other | | 0.05017 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1588909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588909 -329.59181 -329.59181 59.421562 11.870461 -1.5746006 167.96883 -329.59181 0 1589000 -329.59199 -329.59199 -1.3864054 -2.9854213 -0.72995686 -0.44383805 -329.59199 0 1589100 -329.59199 -329.59199 -0.60288422 -1.0122363 -0.31164284 -0.48477347 -329.59199 0 1589200 -329.59199 -329.59199 -1.0438459 -0.42423777 -1.4454867 -1.2618134 -329.59199 0 1589300 -329.59199 -329.59199 0.17754497 0.089867137 0.10891333 0.33385444 -329.59199 0 1589400 -329.59199 -329.59199 0.045881437 0.07879575 -0.13644576 0.19529432 -329.59199 0 1589500 -329.59199 -329.59199 0.0085306434 -0.025073803 0.038540374 0.012125359 -329.59199 0 1589600 -329.59199 -329.59199 0.0035124051 -0.0042005888 -0.0063513747 0.021089179 -329.59199 0 1589700 -329.59199 -329.59199 -3.5870453e-08 -4.2094661e-06 4.353787e-06 -2.5193228e-07 -329.59199 0 1589800 -329.59199 -329.59199 4.6849386e-08 6.6549512e-09 1.0506887e-07 2.8824333e-08 -329.59199 0 1589864 -329.59199 -329.59199 -2.3774311e-09 -5.6933539e-09 1.8773594e-10 -1.6266753e-09 -329.59199 0 Loop time of 1.12478 on 1 procs for 955 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 = -329.591808544 -329.591987293 -329.591987293 Force two-norm initial, final = 0.216701 7.94979e-12 Force max component initial, final = 0.208705 7.07443e-12 Final line search alpha, max atom move = 1 7.07443e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98419 | 0.98419 | 0.98419 | 0.0 | 87.50 Neigh | 0.010567 | 0.010567 | 0.010567 | 0.0 | 0.94 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 2.03 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.08 Other | | 0.1061 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589864 -329.59206 -329.59206 -1.2724434 0.69513451 -1.2121113 -3.3003534 -329.59206 0 1589900 -329.59207 -329.59207 3.3049778 0.96247988 4.4874985 4.464955 -329.59207 0 1590000 -329.59207 -329.59207 -0.01650527 -0.062199921 -0.11347706 0.12616117 -329.59207 0 1590100 -329.59207 -329.59207 -0.00032278674 0.00012942583 3.4786257e-05 -0.0011325723 -329.59207 0 1590200 -329.59207 -329.59207 -0.00014421284 -0.00047257503 -0.0009402061 0.00098014261 -329.59207 0 1590300 -329.59207 -329.59207 -7.7149531e-07 -7.9264177e-07 -7.671667e-07 -7.5467746e-07 -329.59207 0 1590400 -329.59207 -329.59207 -2.2125431e-08 -1.9342354e-08 -1.8442489e-08 -2.8591449e-08 -329.59207 0 1590432 -329.59207 -329.59207 2.7525995e-08 1.9617623e-08 2.8955128e-08 3.4005236e-08 -329.59207 0 Loop time of 0.942305 on 1 procs for 568 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.5920605 -329.592073891 -329.592073891 Force two-norm initial, final = 0.0159827 6.06757e-11 Force max component initial, final = 0.00564533 4.22546e-11 Final line search alpha, max atom move = 1 4.22546e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72976 | 0.72976 | 0.72976 | 0.0 | 77.44 Neigh | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.11 Comm | 0.051568 | 0.051568 | 0.051568 | 0.0 | 5.47 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.1592 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 1590432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590432 -329.60413 -329.60413 -60.195247 -10.926722 -0.72282464 -168.9362 -329.60413 0 1590500 -329.60432 -329.60432 -0.4264274 0.021252933 2.9752603 -4.2757954 -329.60432 0 1590600 -329.60432 -329.60432 0.10232193 0.16278341 0.11020803 0.033974335 -329.60432 0 1590700 -329.60432 -329.60432 0.070900724 0.056520206 0.13243965 0.023742318 -329.60432 0 1590800 -329.60432 -329.60432 0.0016271543 0.00059295992 -0.0009173833 0.0052058863 -329.60432 0 1590900 -329.60432 -329.60432 0.00057712346 0.0010732606 0.00045211634 0.00020599346 -329.60432 0 1590914 -329.60432 -329.60432 0.00042334027 0.0013273945 0.00068929734 -0.00074667102 -329.60432 0 Loop time of 0.820168 on 1 procs for 482 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 = -329.604134259 -329.604317835 -329.604317835 Force two-norm initial, final = 0.217662 6.13512e-06 Force max component initial, final = 0.209918 1.64932e-06 Final line search alpha, max atom move = 1 1.64932e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6443 | 0.6443 | 0.6443 | 0.0 | 78.56 Neigh | 0.027052 | 0.027052 | 0.027052 | 0.0 | 3.30 Comm | 0.047448 | 0.047448 | 0.047448 | 0.0 | 5.79 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.06 Other | | 0.1007 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590914 -329.62761 -329.62761 -106.38792 4.8675209 -2.9339542 -321.09733 -329.62761 0 1591000 -329.62825 -329.62825 0.26046855 4.1787314 5.932032 -9.3293577 -329.62825 0 1591100 -329.62825 -329.62825 0.40373098 -0.30951894 0.81746867 0.7032432 -329.62825 0 1591200 -329.62825 -329.62825 -0.1651303 -0.19590382 -0.20855133 -0.090935747 -329.62825 0 1591300 -329.62825 -329.62825 -0.00040445734 0.0013036725 0.00071529467 -0.0032323392 -329.62825 0 1591400 -329.62825 -329.62825 -1.444354e-05 -2.8160662e-05 -3.2498154e-05 1.7328195e-05 -329.62825 0 1591500 -329.62825 -329.62825 -9.0508874e-09 -3.1474609e-08 8.2434632e-09 -3.9215166e-09 -329.62825 0 1591503 -329.62825 -329.62825 -3.4789523e-08 -2.7143581e-08 -8.8203434e-09 -6.8404645e-08 -329.62825 0 Loop time of 0.928299 on 1 procs for 589 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 = -329.627606122 -329.628252351 -329.628252351 Force two-norm initial, final = 0.412408 9.22347e-11 Force max component initial, final = 0.398969 8.49958e-11 Final line search alpha, max atom move = 1 8.49958e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76421 | 0.76421 | 0.76421 | 0.0 | 82.32 Neigh | 0.049539 | 0.049539 | 0.049539 | 0.0 | 5.34 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 3.23 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.08392 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1591503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591503 -329.66177 -329.66177 -146.38301 34.843606 -9.0572351 -464.93539 -329.66177 0 1591600 -329.66314 -329.66314 -2.2749762 -0.29274571 0.91992063 -7.4521035 -329.66314 0 1591700 -329.66314 -329.66314 -0.59956408 -1.0736945 -0.039523157 -0.68547453 -329.66314 0 1591800 -329.66314 -329.66314 -0.097590445 0.25996572 -0.24974727 -0.30298979 -329.66314 0 1591900 -329.66314 -329.66314 -0.22279542 -0.15376192 -0.30176948 -0.21285486 -329.66314 0 1592000 -329.66314 -329.66314 -0.0014172543 -0.0012030398 -0.0011321353 -0.0019165878 -329.66314 0 1592078 -329.66314 -329.66314 -5.4992561e-06 -0.00014366332 0.00035854865 -0.0002313831 -329.66314 0 Loop time of 1.00587 on 1 procs for 575 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 = -329.661765579 -329.663140288 -329.663140288 Force two-norm initial, final = 0.598556 9.49787e-07 Force max component initial, final = 0.577632 4.45401e-07 Final line search alpha, max atom move = 1 4.45401e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87522 | 0.87522 | 0.87522 | 0.0 | 87.01 Neigh | 0.041182 | 0.041182 | 0.041182 | 0.0 | 4.09 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 1.60 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.06 Other | | 0.07265 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592078 -329.70607 -329.70607 -191.28754 53.45538 -18.205931 -609.11207 -329.70607 0 1592100 -329.70831 -329.70831 -6.855596 -12.041518 -2.9594721 -5.5657982 -329.70831 0 1592200 -329.70847 -329.70847 2.61692 -5.7771708 -0.95646219 14.584393 -329.70847 0 1592300 -329.70847 -329.70847 -1.4049868 -0.89256325 -0.58758446 -2.7348126 -329.70847 0 1592400 -329.70847 -329.70847 0.00953015 -0.016456523 0.047556787 -0.0025098144 -329.70847 0 1592500 -329.70847 -329.70847 1.656085e-05 0.0041278468 -0.003109567 -0.00096859724 -329.70847 0 1592600 -329.70847 -329.70847 1.0255106e-06 -4.0618889e-06 -5.5585612e-06 1.2696982e-05 -329.70847 0 1592700 -329.70847 -329.70847 -3.0220107e-07 -4.2861143e-07 -2.9689382e-07 -1.8109796e-07 -329.70847 0 1592800 -329.70847 -329.70847 -1.1664747e-08 -9.8714078e-09 -2.0638531e-08 -4.4843015e-09 -329.70847 0 1592856 -329.70847 -329.70847 -4.1426139e-09 -2.5419022e-09 -2.1347956e-09 -7.7511438e-09 -329.70847 0 Loop time of 1.32189 on 1 procs for 778 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 = -329.706068475 -329.70847389 -329.70847389 Force two-norm initial, final = 0.784834 1.39894e-11 Force max component initial, final = 0.756651 9.62935e-12 Final line search alpha, max atom move = 1 9.62935e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1185 | 1.1185 | 1.1185 | 0.0 | 84.61 Neigh | 0.062714 | 0.062714 | 0.062714 | 0.0 | 4.74 Comm | 0.033095 | 0.033095 | 0.033095 | 0.0 | 2.50 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.1066 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1592856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592856 -329.76048 -329.76048 -244.42232 51.319502 -28.527909 -756.05854 -329.76048 0 1592900 -329.76412 -329.76412 -8.2757252 -19.802589 -83.392357 78.367771 -329.76412 0 1593000 -329.76426 -329.76426 0.90743247 0.87265076 1.9307672 -0.081120542 -329.76426 0 1593100 -329.76426 -329.76426 -1.4953974 -1.98908 -1.5256855 -0.97142673 -329.76426 0 1593200 -329.76426 -329.76426 -0.57913179 -0.3216312 -0.31938256 -1.0963816 -329.76426 0 1593300 -329.76426 -329.76426 -0.22499433 -0.74922256 -0.24433531 0.31857487 -329.76426 0 1593400 -329.76426 -329.76426 0.017376832 0.025296099 0.012616873 0.014217525 -329.76426 0 1593500 -329.76426 -329.76426 0.024506005 0.0026701849 0.023673002 0.047174829 -329.76426 0 1593600 -329.76426 -329.76426 0.00063154523 0.00077210057 0.00053427107 0.00058826405 -329.76426 0 1593700 -329.76426 -329.76426 -1.4963552e-07 -1.2458935e-07 -1.8225405e-07 -1.4206317e-07 -329.76426 0 1593733 -329.76426 -329.76426 -3.1986653e-08 2.6968828e-08 1.7076419e-08 -1.400052e-07 -329.76426 0 Loop time of 1.43203 on 1 procs for 877 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 = -329.760480196 -329.764261664 -329.764261664 Force two-norm initial, final = 0.972569 2.233e-10 Force max component initial, final = 0.939019 1.73902e-10 Final line search alpha, max atom move = 1 1.73902e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 79.12 Neigh | 0.067619 | 0.067619 | 0.067619 | 0.0 | 4.72 Comm | 0.06238 | 0.06238 | 0.06238 | 0.0 | 4.36 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.168 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1593733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593733 -329.82547 -329.82547 -301.75735 32.839806 -37.767591 -900.34427 -329.82547 0 1593800 -329.83089 -329.83089 2.3599791 4.484194 4.4076015 -1.8118582 -329.83089 0 1593900 -329.83095 -329.83095 -1.220589 -2.6180637 -0.10713453 -0.9365689 -329.83095 0 1594000 -329.83095 -329.83095 0.029809865 0.027419234 0.085670119 -0.023659758 -329.83095 0 1594100 -329.83095 -329.83095 -0.059703055 -0.17042071 0.14667134 -0.1553598 -329.83095 0 1594200 -329.83095 -329.83095 -1.6133972e-05 0.00016093466 -0.00024568551 3.6348935e-05 -329.83095 0 1594254 -329.83095 -329.83095 -4.7039572e-06 1.7296077e-05 -4.3343464e-05 1.1935516e-05 -329.83095 0 Loop time of 0.857032 on 1 procs for 521 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 = -329.825467949 -329.830951979 -329.830951979 Force two-norm initial, final = 1.15619 5.99732e-08 Force max component initial, final = 1.11796 5.38053e-08 Final line search alpha, max atom move = 1 5.38053e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72618 | 0.72618 | 0.72618 | 0.0 | 84.73 Neigh | 0.04521 | 0.04521 | 0.04521 | 0.0 | 5.28 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 1.64 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.07103 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594254 -329.9016 -329.9016 -354.74597 6.8856744 -43.275856 -1027.8477 -329.9016 0 1594300 -329.90879 -329.90879 3.4884928 16.509991 -10.943655 4.8991425 -329.90879 0 1594400 -329.90895 -329.90895 4.0160881 14.095614 -0.97433376 -1.0730162 -329.90895 0 1594500 -329.90895 -329.90895 -1.3843478 -1.5339069 -1.4275248 -1.1916116 -329.90895 0 1594600 -329.90895 -329.90895 -1.2208224 -1.258176 -1.2980125 -1.1062788 -329.90895 0 1594700 -329.90895 -329.90895 0.15558484 0.17119245 0.21233151 0.083230557 -329.90895 0 1594800 -329.90895 -329.90895 -0.0022189988 -0.0049073059 0.0001737145 -0.0019234049 -329.90895 0 1594824 -329.90895 -329.90895 -0.00078551116 0.00026633932 -0.0023174332 -0.0003054396 -329.90895 0 Loop time of 1.02424 on 1 procs for 570 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 = -329.901596553 -329.908951196 -329.908951196 Force two-norm initial, final = 1.31932 2.98341e-06 Force max component initial, final = 1.2759 2.8758e-06 Final line search alpha, max atom move = 1 2.8758e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80077 | 0.80077 | 0.80077 | 0.0 | 78.18 Neigh | 0.11914 | 0.11914 | 0.11914 | 0.0 | 11.63 Comm | 0.029184 | 0.029184 | 0.029184 | 0.0 | 2.85 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.07445 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594824 -329.9886 -329.9886 -392.12843 -15.823073 -41.524878 -1119.0373 -329.9886 0 1594900 -329.99759 -329.99759 -0.099577737 -18.182112 18.689997 -0.80661888 -329.99759 0 1595000 -329.99766 -329.99766 5.6135211 3.0141834 7.8654507 5.9609291 -329.99766 0 1595100 -329.99767 -329.99767 -0.062594927 0.011731999 -0.12890611 -0.070610673 -329.99767 0 1595200 -329.99767 -329.99767 0.002130227 0.00067240474 -0.0026683886 0.0083866649 -329.99767 0 1595300 -329.99767 -329.99767 0.00049704447 -0.0010074139 0.0025649327 -6.6385412e-05 -329.99767 0 1595400 -329.99767 -329.99767 4.4043877e-05 2.1852558e-06 8.0217998e-06 0.00012192457 -329.99767 0 1595500 -329.99767 -329.99767 5.7959793e-06 6.3653279e-06 6.1571378e-06 4.8654723e-06 -329.99767 0 1595600 -329.99767 -329.99767 -4.1730124e-09 -3.0167338e-08 2.0704054e-08 -3.0557533e-09 -329.99767 0 1595605 -329.99767 -329.99767 8.2118247e-08 1.5749768e-07 9.4448915e-09 7.941217e-08 -329.99767 0 Loop time of 1.09387 on 1 procs for 781 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 = -329.988596031 -329.997666635 -329.997666635 Force two-norm initial, final = 1.43749 2.20611e-10 Force max component initial, final = 1.38863 1.95334e-10 Final line search alpha, max atom move = 1 1.95334e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86241 | 0.86241 | 0.86241 | 0.0 | 78.84 Neigh | 0.068283 | 0.068283 | 0.068283 | 0.0 | 6.24 Comm | 0.058073 | 0.058073 | 0.058073 | 0.0 | 5.31 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.07 Other | | 0.1042 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595605 -330.08426 -330.08426 -409.34455 -34.342598 -30.81146 -1162.8796 -330.08426 0 1595700 -330.09453 -330.09453 40.235972 24.023935 31.320585 65.363396 -330.09453 0 1595800 -330.09459 -330.09459 -0.2334435 0.81434875 -0.53811016 -0.97656909 -330.09459 0 1595900 -330.09459 -330.09459 -0.57470916 -0.67179633 -2.1027676 1.0504365 -330.09459 0 1596000 -330.09459 -330.09459 -0.081669255 -0.17700438 -0.046243386 -0.021760001 -330.09459 0 1596100 -330.09459 -330.09459 -0.03510001 -0.044589778 -0.026651887 -0.034058365 -330.09459 0 1596200 -330.09459 -330.09459 -0.002140203 0.0016670644 -0.0020336447 -0.0060540287 -330.09459 0 1596300 -330.09459 -330.09459 -0.0001268596 3.6712444e-06 -9.7862657e-05 -0.0002863874 -330.09459 0 1596393 -330.09459 -330.09459 -1.6267937e-09 -2.5496885e-10 -6.1980978e-09 1.5726856e-09 -330.09459 0 Loop time of 0.995366 on 1 procs for 788 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 = -330.084264079 -330.094593998 -330.094593998 Force two-norm initial, final = 1.49611 1.52652e-11 Force max component initial, final = 1.44251 7.68576e-12 Final line search alpha, max atom move = 1 7.68576e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81888 | 0.81888 | 0.81888 | 0.0 | 82.27 Neigh | 0.040269 | 0.040269 | 0.040269 | 0.0 | 4.05 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 2.21 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.08 Other | | 0.1132 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 96 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 : 1596393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596393 -330.18429 -330.18429 -410.52681 -59.532898 -12.331563 -1159.716 -330.18429 0 1596400 -330.193 -330.193 -46.720758 -52.049848 -54.30422 -33.808205 -330.193 0 1596500 -330.19515 -330.19515 -5.0210802 -5.9204826 1.2629001 -10.405658 -330.19515 0 1596600 -330.19524 -330.19524 -1.359765 3.8199566 -5.0914625 -2.807789 -330.19524 0 1596700 -330.19524 -330.19524 -3.5978629 -3.6228757 -4.4121 -2.7586129 -330.19524 0 1596800 -330.19524 -330.19524 0.0094472356 0.037612571 -0.12864363 0.11937277 -330.19524 0 1596900 -330.19524 -330.19524 0.00054069874 -0.0015231692 0.0058597529 -0.0027144875 -330.19524 0 1597000 -330.19524 -330.19524 1.298581e-05 -3.7092495e-05 -6.0213036e-06 8.2071229e-05 -330.19524 0 1597100 -330.19524 -330.19524 5.2411043e-07 2.8471812e-07 2.943839e-07 9.9322928e-07 -330.19524 0 1597182 -330.19524 -330.19524 3.9073762e-09 1.5359254e-09 2.661084e-09 7.5251192e-09 -330.19524 0 Loop time of 1.3436 on 1 procs for 789 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 = -330.184288339 -330.195243516 -330.195243516 Force two-norm initial, final = 1.49545 1.2509e-11 Force max component initial, final = 1.43806 9.33343e-12 Final line search alpha, max atom move = 1 9.33343e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 76.48 Neigh | 0.13133 | 0.13133 | 0.13133 | 0.0 | 9.77 Comm | 0.034967 | 0.034967 | 0.034967 | 0.0 | 2.60 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.06 Other | | 0.1488 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 180 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 : 1597182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597182 -330.28269 -330.28269 -393.67756 -93.3467 15.73112 -1103.4171 -330.28269 0 1597200 -330.29263 -330.29263 8.4580672 125.18917 -147.00338 47.188415 -330.29263 0 1597300 -330.29336 -330.29336 -11.027091 -15.633801 -6.2553977 -11.192073 -330.29336 0 1597400 -330.29337 -330.29337 1.3998046 -1.7187869 2.4148627 3.5033382 -330.29337 0 1597500 -330.29337 -330.29337 0.63444085 1.6274949 1.9260083 -1.6501807 -330.29337 0 1597600 -330.29337 -330.29337 -0.0099873517 -0.0052721477 -0.036127847 0.011437939 -330.29337 0 1597700 -330.29337 -330.29337 -0.19247412 -0.2070996 -0.18944429 -0.18087848 -330.29337 0 1597800 -330.29337 -330.29337 -0.049998667 -0.034604718 -0.065576012 -0.049815272 -330.29337 0 1597900 -330.29337 -330.29337 -4.1534706e-05 0.00049059424 -0.00031859146 -0.0002966069 -330.29337 0 1598000 -330.29337 -330.29337 2.3824414e-07 -2.0743323e-06 3.2468474e-06 -4.5778266e-07 -330.29337 0 1598042 -330.29337 -330.29337 3.0628637e-06 3.4056235e-06 2.7281468e-06 3.0548209e-06 -330.29337 0 Loop time of 1.39756 on 1 procs for 860 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 = -330.2826886 -330.293372173 -330.293372173 Force two-norm initial, final = 1.42819 6.62945e-09 Force max component initial, final = 1.36777 4.21927e-09 Final line search alpha, max atom move = 1 4.21927e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1414 | 1.1414 | 1.1414 | 0.0 | 81.67 Neigh | 0.093905 | 0.093905 | 0.093905 | 0.0 | 6.72 Comm | 0.046033 | 0.046033 | 0.046033 | 0.0 | 3.29 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.06 Other | | 0.1153 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 1598042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598042 -330.37193 -330.37193 -350.90507 -130.29889 53.579142 -975.99547 -330.37193 0 1598100 -330.3809 -330.3809 33.272183 18.416979 31.979235 49.420335 -330.3809 0 1598200 -330.3811 -330.3811 7.5353362 7.9857104 1.3434584 13.27684 -330.3811 0 1598300 -330.38111 -330.38111 -0.63738624 -0.77257648 -0.63514815 -0.50443409 -330.38111 0 1598400 -330.38111 -330.38111 0.13820915 -1.6337482 0.54613056 1.5022451 -330.38111 0 1598500 -330.38111 -330.38111 -0.1052719 -0.12444583 0.23357701 -0.42494687 -330.38111 0 1598600 -330.38111 -330.38111 -0.0011112155 -0.012678561 -0.00071834564 0.01006326 -330.38111 0 1598700 -330.38111 -330.38111 -7.3497066e-06 3.1754462e-05 8.0337504e-06 -6.1837332e-05 -330.38111 0 1598800 -330.38111 -330.38111 9.6040422e-07 1.1746713e-06 7.154226e-07 9.9111875e-07 -330.38111 0 1598900 -330.38111 -330.38111 1.7197356e-09 3.2820384e-09 1.3424438e-09 5.3472469e-10 -330.38111 0 1598932 -330.38111 -330.38111 1.0759601e-08 1.2399474e-08 -3.7155874e-09 2.3594917e-08 -330.38111 0 Loop time of 1.46844 on 1 procs for 890 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371932978 -330.381106401 -330.381106401 Force two-norm initial, final = 1.2729 3.35313e-11 Force max component initial, final = 1.20942 2.92464e-11 Final line search alpha, max atom move = 1 2.92464e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1246 | 1.1246 | 1.1246 | 0.0 | 76.58 Neigh | 0.10159 | 0.10159 | 0.10159 | 0.0 | 6.92 Comm | 0.052608 | 0.052608 | 0.052608 | 0.0 | 3.58 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.06 Other | | 0.1885 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598932 -330.44364 -330.44364 -271.65939 -160.31473 96.15065 -750.81409 -330.44364 0 1599000 -330.44976 -330.44976 67.219591 71.654662 35.872263 94.131848 -330.44976 0 1599100 -330.44986 -330.44986 0.84727732 1.4996419 1.1844777 -0.14228761 -330.44986 0 1599200 -330.44986 -330.44986 -0.1002119 -0.15568193 -0.44987044 0.30491667 -330.44986 0 1599300 -330.44986 -330.44986 -0.025609628 -0.070827519 -0.10115885 0.095157483 -330.44986 0 1599400 -330.44986 -330.44986 -0.0014553245 -0.0020889248 -0.0026229787 0.00034593005 -330.44986 0 1599500 -330.44986 -330.44986 -6.5671754e-07 4.4784679e-07 -7.6658419e-07 -1.6514152e-06 -330.44986 0 1599600 -330.44986 -330.44986 -2.5611204e-08 -2.6026976e-08 -2.4037573e-08 -2.6769062e-08 -330.44986 0 1599700 -330.44986 -330.44986 3.1056788e-09 2.3881412e-09 3.6109223e-09 3.317973e-09 -330.44986 0 1599723 -330.44986 -330.44986 1.898753e-09 1.8971675e-09 2.3526654e-09 1.4464262e-09 -330.44986 0 Loop time of 0.819464 on 1 procs for 791 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 = -330.443639846 -330.449859821 -330.449859821 Force two-norm initial, final = 0.998861 4.37775e-12 Force max component initial, final = 0.930115 2.9132e-12 Final line search alpha, max atom move = 1 2.9132e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68649 | 0.68649 | 0.68649 | 0.0 | 83.77 Neigh | 0.036368 | 0.036368 | 0.036368 | 0.0 | 4.44 Comm | 0.020328 | 0.020328 | 0.020328 | 0.0 | 2.48 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.07536 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 95 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 : 1599723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599723 -330.49071 -330.49071 -150.06291 -165.31097 138.32641 -423.20416 -330.49071 0 1599800 -330.49306 -330.49306 -8.5419775 0.22228253 -8.7087324 -17.139483 -330.49306 0 1599900 -330.4931 -330.4931 -3.1212612 -1.6641057 -3.5343777 -4.1653003 -330.4931 0 1600000 -330.4931 -330.4931 -0.15063754 0.049765831 -0.19567285 -0.30600559 -330.4931 0 1600100 -330.4931 -330.4931 6.7048302e-05 0.0005049223 0.001234965 -0.0015387424 -330.4931 0 1600167 -330.4931 -330.4931 -3.3306296e-07 -0.00017320682 3.0786685e-05 0.00014142094 -330.4931 0 Loop time of 0.805002 on 1 procs for 444 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 = -330.490705522 -330.49309753 -330.49309753 Force two-norm initial, final = 0.611105 3.87179e-07 Force max component initial, final = 0.524143 2.14504e-07 Final line search alpha, max atom move = 1 2.14504e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67282 | 0.67282 | 0.67282 | 0.0 | 83.58 Neigh | 0.048996 | 0.048996 | 0.048996 | 0.0 | 6.09 Comm | 0.013339 | 0.013339 | 0.013339 | 0.0 | 1.66 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.06 Other | | 0.0693 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1600167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600167 -330.51029 -330.51029 -34.485034 -164.65994 174.76648 -113.56163 -330.51029 0 1600200 -330.51056 -330.51056 -2.2352593 -6.8663405 -0.55213671 0.71269934 -330.51056 0 1600300 -330.51057 -330.51057 -0.3707042 -2.646326 -1.4918233 3.0260367 -330.51057 0 1600400 -330.51057 -330.51057 -0.29060197 -0.27393215 -0.34807625 -0.2497975 -330.51057 0 1600500 -330.51057 -330.51057 -0.14188246 0.034889739 -0.21688875 -0.24364837 -330.51057 0 1600600 -330.51057 -330.51057 1.000564 0.99362491 0.89645966 1.1116075 -330.51057 0 1600700 -330.51057 -330.51057 0.044303232 0.074660858 0.031997592 0.026251244 -330.51057 0 1600800 -330.51057 -330.51057 0.006919759 0.026820125 0.0052739889 -0.011334837 -330.51057 0 1600900 -330.51057 -330.51057 -0.001574712 -0.0052666568 -0.0023939141 0.0029364348 -330.51057 0 1600937 -330.51057 -330.51057 -0.0007790376 -0.0010841198 -0.0012193302 -3.3662858e-05 -330.51057 0 Loop time of 1.25411 on 1 procs for 770 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 = -330.510292766 -330.510570999 -330.510570999 Force two-norm initial, final = 0.333094 3.15348e-06 Force max component initial, final = 0.216418 1.50949e-06 Final line search alpha, max atom move = 1 1.50949e-06 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 83.61 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 2.25 Comm | 0.063073 | 0.063073 | 0.063073 | 0.0 | 5.03 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.1133 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1600937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600937 -330.50499 -330.50499 59.063914 -182.50747 217.57199 142.12722 -330.50499 0 1601000 -330.50529 -330.50529 3.5796268 4.2398895 4.3435659 2.1554249 -330.50529 0 1601100 -330.5053 -330.5053 1.4268443 2.1011064 0.75450556 1.424921 -330.5053 0 1601200 -330.5053 -330.5053 0.017257471 -0.84081843 0.026692763 0.86589808 -330.5053 0 1601300 -330.5053 -330.5053 -0.14466555 -0.14993083 -0.10087874 -0.18318709 -330.5053 0 1601400 -330.5053 -330.5053 -0.015395613 -0.041928759 0.014933796 -0.019191875 -330.5053 0 1601500 -330.5053 -330.5053 -0.007061737 -0.0080635201 -0.010400864 -0.0027208271 -330.5053 0 1601600 -330.5053 -330.5053 -0.025582352 -0.018045705 -0.034727805 -0.023973545 -330.5053 0 1601700 -330.5053 -330.5053 -2.0958556e-05 -2.0101978e-05 -2.1441381e-05 -2.1332309e-05 -330.5053 0 1601800 -330.5053 -330.5053 -2.5593258e-08 -3.6416725e-08 -1.9331883e-08 -2.1031165e-08 -330.5053 0 1601884 -330.5053 -330.5053 3.0463088e-09 4.4637723e-09 -1.2503332e-09 5.9254875e-09 -330.5053 0 Loop time of 1.27267 on 1 procs for 947 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 = -330.504988091 -330.505299588 -330.505299588 Force two-norm initial, final = 0.397761 9.48388e-12 Force max component initial, final = 0.269416 7.33713e-12 Final line search alpha, max atom move = 1 7.33713e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 81.91 Neigh | 0.024271 | 0.024271 | 0.024271 | 0.0 | 1.91 Comm | 0.039295 | 0.039295 | 0.039295 | 0.0 | 3.09 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.08 Other | | 0.1654 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1601884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601884 -330.48015 -330.48015 139.79752 -194.81289 249.56088 364.64457 -330.48015 0 1601900 -330.4813 -330.4813 -45.896899 -116.05357 4.1871165 -25.824243 -330.4813 0 1602000 -330.48143 -330.48143 -0.19578324 0.73869817 -1.3357827 0.0097348106 -330.48143 0 1602100 -330.48143 -330.48143 -0.26654289 -0.12731249 -0.17872132 -0.49359484 -330.48143 0 1602200 -330.48143 -330.48143 -0.22426512 -0.35281124 -0.14762654 -0.17235758 -330.48143 0 1602300 -330.48143 -330.48143 0.00093236319 0.0071371422 -0.01057178 0.0062317275 -330.48143 0 1602400 -330.48143 -330.48143 0.00042284031 0.0010148451 3.8943136e-05 0.00021473275 -330.48143 0 1602500 -330.48143 -330.48143 4.4964538e-05 0.00013121813 0.00013162775 -0.00012795227 -330.48143 0 1602517 -330.48143 -330.48143 -8.4196987e-05 -5.3710348e-05 -0.00011486793 -8.4012684e-05 -330.48143 0 Loop time of 0.949242 on 1 procs for 633 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 = -330.480153768 -330.481430828 -330.481430828 Force two-norm initial, final = 0.613831 3.1074e-07 Force max component initial, final = 0.451554 1.42227e-07 Final line search alpha, max atom move = 1 1.42227e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74613 | 0.74613 | 0.74613 | 0.0 | 78.60 Neigh | 0.028047 | 0.028047 | 0.028047 | 0.0 | 2.95 Comm | 0.036472 | 0.036472 | 0.036472 | 0.0 | 3.84 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.016797 | 0.016797 | 0.016797 | 0.0 | 1.77 Other | | 0.1217 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1602517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602517 -330.50899 -330.50899 -118.43709 -22.663739 -7.9551771 -324.69235 -330.50899 0 1602600 -330.51016 -330.51016 -6.8454676 -11.072178 -11.084231 1.6200067 -330.51016 0 1602700 -330.51017 -330.51017 1.1134208 0.99387072 0.67825553 1.6681363 -330.51017 0 1602800 -330.51017 -330.51017 0.30343278 0.48860887 0.22122836 0.20046109 -330.51017 0 1602900 -330.51017 -330.51017 0.15760279 0.082645629 0.1761248 0.21403794 -330.51017 0 1603000 -330.51017 -330.51017 0.081472973 -0.019545363 0.20888216 0.055082119 -330.51017 0 1603100 -330.51017 -330.51017 0.13315702 0.16814684 0.080249142 0.15107507 -330.51017 0 1603200 -330.51017 -330.51017 0.087885426 0.13507608 0.045031066 0.083549129 -330.51017 0 1603300 -330.51017 -330.51017 0.042313554 0.066708482 0.035878147 0.024354034 -330.51017 0 1603400 -330.51017 -330.51017 3.5779624e-05 0.00021332275 0.00024224143 -0.0003482253 -330.51017 0 1603500 -330.51017 -330.51017 4.2509018e-06 -8.0790157e-06 1.4221881e-05 6.6098396e-06 -330.51017 0 1603502 -330.51017 -330.51017 0.00016622709 0.00019144091 0.00020431179 0.00010292858 -330.51017 0 Loop time of 1.66125 on 1 procs for 985 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 = -330.508991386 -330.510168369 -330.510168369 Force two-norm initial, final = 0.421853 3.71275e-07 Force max component initial, final = 0.402119 2.52983e-07 Final line search alpha, max atom move = 1 2.52983e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 84.19 Neigh | 0.035565 | 0.035565 | 0.035565 | 0.0 | 2.14 Comm | 0.068828 | 0.068828 | 0.068828 | 0.0 | 4.14 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.07 Other | | 0.1569 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1603502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603502 -330.47666 -330.47666 140.13553 -212.74099 250.34615 382.80142 -330.47666 0 1603600 -330.47808 -330.47808 -0.21393305 1.0652878 2.8405792 -4.5476662 -330.47808 0 1603700 -330.47808 -330.47808 0.43218106 0.28690679 0.41783845 0.59179793 -330.47808 0 1603800 -330.47808 -330.47808 0.31792649 -0.077597307 0.17190851 0.85946826 -330.47808 0 1603900 -330.47808 -330.47808 -0.068411685 0.14028273 -0.099166182 -0.24635161 -330.47808 0 1604000 -330.47808 -330.47808 -0.002912676 -0.018442526 -0.0075877929 0.017292291 -330.47808 0 1604100 -330.47808 -330.47808 0.0011106158 0.011145585 0.0020316419 -0.0098453796 -330.47808 0 1604200 -330.47808 -330.47808 0.00027396916 -0.0016216087 -0.0028441352 0.0052876513 -330.47808 0 1604300 -330.47808 -330.47808 -1.1829689e-06 -1.1991044e-05 1.215529e-05 -3.7131526e-06 -330.47808 0 1604316 -330.47808 -330.47808 5.1096689e-07 1.5918398e-08 9.7007617e-07 5.4690611e-07 -330.47808 0 Loop time of 1.20279 on 1 procs for 814 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 = -330.476659925 -330.478083635 -330.478083635 Force two-norm initial, final = 0.641715 1.51896e-09 Force max component initial, final = 0.474037 1.20114e-09 Final line search alpha, max atom move = 1 1.20114e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 84.16 Neigh | 0.019947 | 0.019947 | 0.019947 | 0.0 | 1.66 Comm | 0.030469 | 0.030469 | 0.030469 | 0.0 | 2.53 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.1392 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1604316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604316 -330.43727 -330.43727 153.99085 -200.42479 232.23683 430.16051 -330.43727 0 1604400 -330.43894 -330.43894 -2.6891106 -2.2585129 -0.031041572 -5.7777772 -330.43894 0 1604500 -330.43895 -330.43895 0.16081966 0.027605677 0.48935224 -0.03449894 -330.43895 0 1604600 -330.43895 -330.43895 -0.32994525 -0.40954238 -0.18332182 -0.39697155 -330.43895 0 1604700 -330.43895 -330.43895 -0.089723897 -0.060355111 -0.10379678 -0.1050198 -330.43895 0 1604800 -330.43895 -330.43895 -0.0080372477 -0.0055589456 0.00038204797 -0.018934845 -330.43895 0 1604900 -330.43895 -330.43895 -0.0048845645 -0.01084752 0.0016314379 -0.0054376111 -330.43895 0 1605000 -330.43895 -330.43895 -0.0015783272 -0.0016920624 -0.0013607622 -0.001682157 -330.43895 0 1605090 -330.43895 -330.43895 1.7536326e-07 1.8253709e-07 2.6147298e-07 8.2079706e-08 -330.43895 0 Loop time of 1.22425 on 1 procs for 774 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 = -330.437265203 -330.438947546 -330.438947546 Force two-norm initial, final = 0.674627 4.33589e-10 Force max component initial, final = 0.532735 3.23802e-10 Final line search alpha, max atom move = 1 3.23802e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0239 | 1.0239 | 1.0239 | 0.0 | 83.64 Neigh | 0.03426 | 0.03426 | 0.03426 | 0.0 | 2.80 Comm | 0.047022 | 0.047022 | 0.047022 | 0.0 | 3.84 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.07 Other | | 0.118 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 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 : 1605090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605090 -330.39685 -330.39685 148.90237 -167.11032 199.37708 414.44035 -330.39685 0 1605100 -330.39814 -330.39814 178.11184 32.867488 287.54059 213.92745 -330.39814 0 1605200 -330.39835 -330.39835 -3.4308813 -0.92490159 -8.484848 -0.88289439 -330.39835 0 1605300 -330.39836 -330.39836 0.32370732 0.30129849 0.51553077 0.1542927 -330.39836 0 1605400 -330.39836 -330.39836 0.1710131 0.19080299 0.11650094 0.20573536 -330.39836 0 1605500 -330.39836 -330.39836 0.0039869329 0.039838995 -0.029781653 0.0019034563 -330.39836 0 1605600 -330.39836 -330.39836 -0.0004863691 -0.03747567 0.019317562 0.016699 -330.39836 0 1605700 -330.39836 -330.39836 0.0042823006 0.0021274303 0.0062188871 0.0045005844 -330.39836 0 1605778 -330.39836 -330.39836 0.00010964125 0.0038667192 -0.0032013924 -0.00033640297 -330.39836 0 Loop time of 1.1144 on 1 procs for 688 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396847469 -330.398360285 -330.398360285 Force two-norm initial, final = 0.626341 6.74547e-06 Force max component initial, final = 0.513319 4.79089e-06 Final line search alpha, max atom move = 1 4.79089e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94505 | 0.94505 | 0.94505 | 0.0 | 84.80 Neigh | 0.078712 | 0.078712 | 0.078712 | 0.0 | 7.06 Comm | 0.016622 | 0.016622 | 0.016622 | 0.0 | 1.49 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.06 Other | | 0.07324 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1605778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605778 -330.35989 -330.35989 136.74543 -107.39928 159.63279 358.00278 -330.35989 0 1605800 -330.36095 -330.36095 -5.6974754 5.3987084 -58.33387 35.842735 -330.36095 0 1605900 -330.36101 -330.36101 -0.90984665 -1.3119806 -0.52778319 -0.88977619 -330.36101 0 1606000 -330.36101 -330.36101 0.077778777 0.81629539 -0.12236883 -0.46059023 -330.36101 0 1606100 -330.36101 -330.36101 -0.00010279565 0.0016128302 0.0019032029 -0.00382442 -330.36101 0 1606200 -330.36101 -330.36101 -7.1338645e-05 -6.8334745e-05 -7.5056518e-05 -7.0624671e-05 -330.36101 0 1606300 -330.36101 -330.36101 2.7519283e-07 5.6259697e-07 -4.2944884e-08 3.059264e-07 -330.36101 0 1606400 -330.36101 -330.36101 5.6145234e-09 1.5766732e-08 -5.0231829e-10 1.5791567e-09 -330.36101 0 1606474 -330.36101 -330.36101 2.8484737e-10 -1.141686e-10 5.6403756e-12 9.6307033e-10 -330.36101 0 Loop time of 0.61329 on 1 procs for 696 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 = -330.359894133 -330.361014064 -330.361014064 Force two-norm initial, final = 0.521831 1.96604e-12 Force max component initial, final = 0.443461 1.19286e-12 Final line search alpha, max atom move = 1 1.19286e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50382 | 0.50382 | 0.50382 | 0.0 | 82.15 Neigh | 0.01966 | 0.01966 | 0.01966 | 0.0 | 3.21 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 5.05 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.11 Other | | 0.05799 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1606474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606474 -330.3301 -330.3301 119.0562 -33.017512 116.15735 274.02876 -330.3301 0 1606500 -330.33074 -330.33074 -1.2167317 -1.1358179 2.0465867 -4.5609639 -330.33074 0 1606600 -330.33077 -330.33077 0.17245288 0.40406981 0.53528733 -0.4219985 -330.33077 0 1606700 -330.33077 -330.33077 0.010313426 0.027820074 0.013924692 -0.01080449 -330.33077 0 1606748 -330.33077 -330.33077 0.0099947218 0.028450512 -0.034886595 0.036420248 -330.33077 0 Loop time of 0.414217 on 1 procs for 274 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 = -330.330100746 -330.330771617 -330.330771617 Force two-norm initial, final = 0.386106 7.23693e-05 Force max component initial, final = 0.339475 4.51169e-05 Final line search alpha, max atom move = 1 4.51169e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35538 | 0.35538 | 0.35538 | 0.0 | 85.79 Neigh | 0.013172 | 0.013172 | 0.013172 | 0.0 | 3.18 Comm | 0.0073888 | 0.0073888 | 0.0073888 | 0.0 | 1.78 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.07 Other | | 0.03793 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606748 -330.31012 -330.31012 83.16777 15.634183 68.131293 165.73783 -330.31012 0 1606800 -330.31039 -330.31039 0.95367614 0.72783356 1.1830735 0.95012133 -330.31039 0 1606900 -330.31039 -330.31039 0.28519454 0.9080673 0.094584505 -0.14706819 -330.31039 0 1607000 -330.31039 -330.31039 0.14618775 -0.12268825 0.22521046 0.33604105 -330.31039 0 1607100 -330.31039 -330.31039 0.0035870441 -0.0091705479 -0.017130705 0.037062385 -330.31039 0 1607200 -330.31039 -330.31039 0.00071435475 0.0023611409 -0.0021332057 0.0019151291 -330.31039 0 1607300 -330.31039 -330.31039 0.00095076014 0.00091234527 0.00075940242 0.0011805327 -330.31039 0 1607400 -330.31039 -330.31039 1.7434018e-05 1.9959311e-05 0.00022782971 -0.00019548696 -330.31039 0 1607432 -330.31039 -330.31039 2.6756012e-06 1.1599386e-07 7.6193816e-06 2.9142803e-07 -330.31039 0 Loop time of 1.01026 on 1 procs for 684 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 = -330.310119937 -330.310391132 -330.310391132 Force two-norm initial, final = 0.233168 1.21061e-08 Force max component initial, final = 0.20534 9.44064e-09 Final line search alpha, max atom move = 1 9.44064e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84285 | 0.84285 | 0.84285 | 0.0 | 83.43 Neigh | 0.037903 | 0.037903 | 0.037903 | 0.0 | 3.75 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 1.73 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.1112 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607432 -330.30119 -330.30119 20.602681 9.3368408 15.527254 36.943947 -330.30119 0 1607500 -330.30123 -330.30123 -1.9651145 -4.6404138 -2.4484815 1.1935518 -330.30123 0 1607600 -330.30123 -330.30123 -0.55057369 0.035069739 -0.27411202 -1.4126788 -330.30123 0 1607700 -330.30123 -330.30123 -0.1121652 -0.29724904 -0.17878628 0.13953973 -330.30123 0 1607800 -330.30123 -330.30123 -0.067956056 -0.082158834 -0.11195378 -0.0097555563 -330.30123 0 1607805 -330.30123 -330.30123 -0.00012277162 -0.0021661143 -0.0013022071 0.0031000065 -330.30123 0 Loop time of 0.281489 on 1 procs for 373 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301194253 -330.301228698 -330.301228698 Force two-norm initial, final = 0.056871 1.40185e-05 Force max component initial, final = 0.0457745 3.84101e-06 Final line search alpha, max atom move = 1 3.84101e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24 | 0.24 | 0.24 | 0.0 | 85.26 Neigh | 0.0064669 | 0.0064669 | 0.0064669 | 0.0 | 2.30 Comm | 0.0083675 | 0.0083675 | 0.0083675 | 0.0 | 2.97 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.12 Other | | 0.02623 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607805 -330.30357 -330.30357 -53.880354 -25.307863 -38.295069 -98.038131 -330.30357 0 1607900 -330.30364 -330.30364 0.10775455 0.28566946 0.079873684 -0.042279494 -330.30364 0 1608000 -330.30364 -330.30364 0.16199631 -0.027402478 0.17742254 0.33596887 -330.30364 0 1608100 -330.30364 -330.30364 0.035735231 -0.027188696 0.036414882 0.097979508 -330.30364 0 1608200 -330.30364 -330.30364 0.0074826048 -0.026106648 0.094730714 -0.046176252 -330.30364 0 1608300 -330.30364 -330.30364 0.0056294879 0.0071816955 0.0085434756 0.0011632925 -330.30364 0 1608400 -330.30364 -330.30364 0.00024824741 0.00010016782 0.00058941896 5.5155469e-05 -330.30364 0 1608500 -330.30364 -330.30364 6.5380932e-06 1.6452993e-05 4.8915864e-05 -4.5754577e-05 -330.30364 0 1608600 -330.30364 -330.30364 2.4913877e-08 4.5444498e-09 3.1127954e-08 3.9069226e-08 -330.30364 0 1608660 -330.30364 -330.30364 1.2980911e-08 3.1247586e-08 1.7531159e-09 5.942032e-09 -330.30364 0 Loop time of 0.785674 on 1 procs for 855 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 = -330.303568177 -330.303637632 -330.303637632 Force two-norm initial, final = 0.137599 4.0221e-11 Force max component initial, final = 0.121474 3.87158e-11 Final line search alpha, max atom move = 1 3.87158e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70476 | 0.70476 | 0.70476 | 0.0 | 89.70 Neigh | 0.0066319 | 0.0066319 | 0.0066319 | 0.0 | 0.84 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 2.23 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.05592 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1608660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608660 -330.31703 -330.31703 -114.14701 -32.355374 -88.62281 -221.46284 -330.31703 0 1608700 -330.31738 -330.31738 14.968276 -1.8486786 28.443681 18.309825 -330.31738 0 1608800 -330.31739 -330.31739 0.98093894 2.0942795 0.2494402 0.59909707 -330.31739 0 1608900 -330.31739 -330.31739 0.8375011 1.4750672 -0.67923058 1.7166667 -330.31739 0 1609000 -330.31739 -330.31739 0.17951618 0.14146212 0.2139931 0.18309333 -330.31739 0 1609100 -330.31739 -330.31739 0.27692128 0.332861 0.19565198 0.30225085 -330.31739 0 1609200 -330.31739 -330.31739 0.022615948 0.040984471 0.018335165 0.0085282067 -330.31739 0 1609300 -330.31739 -330.31739 0.028980739 0.017175247 0.042849145 0.026917823 -330.31739 0 1609380 -330.31739 -330.31739 -0.016316593 -0.022303656 -0.0099034066 -0.016742715 -330.31739 0 Loop time of 0.542881 on 1 procs for 720 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 = -330.317026482 -330.31739388 -330.31739388 Force two-norm initial, final = 0.307014 3.69813e-05 Force max component initial, final = 0.27439 2.76314e-05 Final line search alpha, max atom move = 1 2.76314e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46389 | 0.46389 | 0.46389 | 0.0 | 85.45 Neigh | 0.011411 | 0.011411 | 0.011411 | 0.0 | 2.10 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 2.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.12 Other | | 0.05065 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1609380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609380 -330.34051 -330.34051 -148.24911 12.281714 -132.97745 -324.05159 -330.34051 0 1609400 -330.34124 -330.34124 -22.910111 -10.02665 -15.564111 -43.13957 -330.34124 0 1609500 -330.34132 -330.34132 1.7300441 1.7462787 -1.6118059 5.0556595 -330.34132 0 1609600 -330.34132 -330.34132 1.2851251 0.28343647 1.1740792 2.3978596 -330.34132 0 1609700 -330.34133 -330.34133 0.42075001 0.21766345 1.0738613 -0.029274693 -330.34133 0 1609800 -330.34133 -330.34133 -0.34640019 -0.276737 -0.44136173 -0.32110183 -330.34133 0 1609900 -330.34133 -330.34133 -0.59774526 0.045912824 -1.675183 -0.16396559 -330.34133 0 1610000 -330.34133 -330.34133 -0.11006346 -0.054965414 -0.18898224 -0.086242726 -330.34133 0 1610100 -330.34133 -330.34133 -0.1195072 -0.20881056 -0.055365472 -0.094345561 -330.34133 0 1610200 -330.34133 -330.34133 0.00048238791 -0.0094493791 -0.00024854278 0.011145086 -330.34133 0 1610261 -330.34133 -330.34133 -6.7319653e-05 -0.00027427007 0.0010050834 -0.00093277231 -330.34133 0 Loop time of 1.15186 on 1 procs for 881 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340507153 -330.341326506 -330.341326506 Force two-norm initial, final = 0.447521 1.75444e-06 Force max component initial, final = 0.401457 1.24503e-06 Final line search alpha, max atom move = 1 1.24503e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0161 | 1.0161 | 1.0161 | 0.0 | 88.22 Neigh | 0.023131 | 0.023131 | 0.023131 | 0.0 | 2.01 Comm | 0.021166 | 0.021166 | 0.021166 | 0.0 | 1.84 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.07 Other | | 0.09041 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1610261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610261 -330.37171 -330.37171 -166.67536 79.468475 -172.50072 -406.99383 -330.37171 0 1610300 -330.37294 -330.37294 48.011829 33.56917 60.455372 50.010945 -330.37294 0 1610400 -330.37304 -330.37304 -0.54360881 -1.0433727 -0.20336766 -0.38408605 -330.37304 0 1610500 -330.37304 -330.37304 -0.20020438 -0.18798944 -0.29413719 -0.1184865 -330.37304 0 1610600 -330.37304 -330.37304 -0.32119801 -0.32337106 -0.17711806 -0.46310492 -330.37304 0 1610700 -330.37304 -330.37304 0.0013772399 0.0012478489 0.0015259716 0.0013578992 -330.37304 0 1610792 -330.37304 -330.37304 -1.1386593e-06 -1.6661841e-06 -3.1991768e-06 1.4493831e-06 -330.37304 0 Loop time of 0.647867 on 1 procs for 531 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 = -330.371705558 -330.37304082 -330.37304082 Force two-norm initial, final = 0.572656 1.18644e-08 Force max component initial, final = 0.504149 3.96255e-09 Final line search alpha, max atom move = 1 3.96255e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5317 | 0.5317 | 0.5317 | 0.0 | 82.07 Neigh | 0.0288 | 0.0288 | 0.0288 | 0.0 | 4.45 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 2.05 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.08 Other | | 0.0735 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610792 -330.40743 -330.40743 -181.70647 131.93206 -208.82028 -468.23119 -330.40743 0 1610800 -330.40878 -330.40878 -49.867061 -54.670289 -23.426655 -71.50424 -330.40878 0 1610900 -330.40925 -330.40925 -1.8359446 -13.568296 5.1250689 2.9353928 -330.40925 0 1611000 -330.40926 -330.40926 0.46135676 0.14366819 0.70601047 0.53439162 -330.40926 0 1611100 -330.40926 -330.40926 0.89257876 0.55523091 1.3432094 0.77929601 -330.40926 0 1611200 -330.40926 -330.40926 -0.3384806 -0.69912139 -0.50679971 0.19047929 -330.40926 0 1611300 -330.40926 -330.40926 -0.020333898 -0.094871805 0.042814793 -0.0089446808 -330.40926 0 1611400 -330.40926 -330.40926 0.011601396 0.019041079 0.0063036628 0.0094594459 -330.40926 0 1611404 -330.40926 -330.40926 0.00055705856 0.011087795 -0.019460954 0.010044335 -330.40926 0 Loop time of 0.755408 on 1 procs for 612 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 = -330.407432871 -330.409256923 -330.409256923 Force two-norm initial, final = 0.673627 3.36168e-05 Force max component initial, final = 0.579925 2.41019e-05 Final line search alpha, max atom move = 1 2.41019e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62349 | 0.62349 | 0.62349 | 0.0 | 82.54 Neigh | 0.030664 | 0.030664 | 0.030664 | 0.0 | 4.06 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 1.97 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.07 Other | | 0.08571 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 1611404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611404 -330.44378 -330.44378 -188.54269 163.55731 -239.81128 -489.3741 -330.44378 0 1611500 -330.44584 -330.44584 6.0423994 6.1238922 6.8206817 5.1826241 -330.44584 0 1611600 -330.44586 -330.44586 -0.19201201 -0.31890604 0.34857082 -0.60570081 -330.44586 0 1611700 -330.44586 -330.44586 -0.35144774 -0.64833268 -0.50564795 0.099637406 -330.44586 0 1611800 -330.44586 -330.44586 -0.53798383 -0.63995991 -0.35617527 -0.6178163 -330.44586 0 1611900 -330.44586 -330.44586 0.014875731 -0.0062525145 -0.20205138 0.25293108 -330.44586 0 1612000 -330.44586 -330.44586 0.057123682 0.03793561 0.1026097 0.030825734 -330.44586 0 1612100 -330.44586 -330.44586 0.010145443 0.0055537676 0.010295737 0.014586826 -330.44586 0 1612200 -330.44586 -330.44586 1.6725685e-06 3.1112615e-06 9.9711774e-07 9.0932622e-07 -330.44586 0 1612256 -330.44586 -330.44586 -6.6384131e-09 -8.4145896e-09 -2.5546139e-09 -8.9460357e-09 -330.44586 0 Loop time of 0.808835 on 1 procs for 852 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 = -330.443777336 -330.445857852 -330.445857852 Force two-norm initial, final = 0.722604 2.46456e-11 Force max component initial, final = 0.606019 1.10802e-11 Final line search alpha, max atom move = 1 1.10802e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65592 | 0.65592 | 0.65592 | 0.0 | 81.09 Neigh | 0.072798 | 0.072798 | 0.072798 | 0.0 | 9.00 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 2.51 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.10 Other | | 0.05892 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1612256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612256 -330.47549 -330.47549 -170.71515 185.55546 -259.20683 -438.49408 -330.47549 0 1612300 -330.47718 -330.47718 -3.9922483 -5.4947483 -9.2555331 2.7735365 -330.47718 0 1612400 -330.4773 -330.4773 1.7545296 -0.055238428 6.9947224 -1.6758953 -330.4773 0 1612500 -330.4773 -330.4773 -0.036310016 -0.16031813 0.13228221 -0.08089413 -330.4773 0 1612600 -330.4773 -330.4773 -0.034820131 0.041842865 -0.16111399 0.014810735 -330.4773 0 1612680 -330.4773 -330.4773 -0.010698962 -0.011604577 -0.010610036 -0.0098822734 -330.4773 0 Loop time of 0.549697 on 1 procs for 424 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475485692 -330.47730005 -330.47730005 Force two-norm initial, final = 0.686651 2.87904e-05 Force max component initial, final = 0.542923 1.43609e-05 Final line search alpha, max atom move = 1 1.43609e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45149 | 0.45149 | 0.45149 | 0.0 | 82.13 Neigh | 0.038091 | 0.038091 | 0.038091 | 0.0 | 6.93 Comm | 0.012168 | 0.012168 | 0.012168 | 0.0 | 2.21 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.08 Other | | 0.04745 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612680 -330.49548 -330.49548 -112.03232 205.60198 -258.15854 -283.5404 -330.49548 0 1612700 -330.49625 -330.49625 -55.306551 -127.05625 -19.179258 -19.684149 -330.49625 0 1612800 -330.49641 -330.49641 -0.37519131 -5.5570459 3.3438481 1.0876238 -330.49641 0 1612900 -330.49641 -330.49641 0.58018182 0.32063664 1.0482912 0.3716176 -330.49641 0 1613000 -330.49641 -330.49641 0.4115427 0.32668449 1.0423982 -0.13445462 -330.49641 0 1613100 -330.49641 -330.49641 0.065667251 0.081715852 0.038596835 0.076689066 -330.49641 0 1613128 -330.49641 -330.49641 0.00015238221 -0.0032272165 -0.0058512213 0.0095355845 -330.49641 0 Loop time of 0.524159 on 1 procs for 448 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 = -330.495475164 -330.496414591 -330.496414591 Force two-norm initial, final = 0.547554 3.324e-05 Force max component initial, final = 0.351013 1.1806e-05 Final line search alpha, max atom move = 1 1.1806e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34904 | 0.34904 | 0.34904 | 0.0 | 66.59 Neigh | 0.08651 | 0.08651 | 0.08651 | 0.0 | 16.50 Comm | 0.02739 | 0.02739 | 0.02739 | 0.0 | 5.23 Output | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.00 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.08 Other | | 0.04504 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613128 -330.496 -330.496 -12.257004 221.97873 -232.52556 -26.224182 -330.496 0 1613200 -330.49618 -330.49618 -5.043084 -4.1899288 -7.2317143 -3.7076089 -330.49618 0 1613300 -330.49619 -330.49619 0.3318162 1.3636508 1.0500666 -1.4182688 -330.49619 0 1613400 -330.49619 -330.49619 1.439315 1.732537 1.1576286 1.4277793 -330.49619 0 1613500 -330.49619 -330.49619 -0.11549083 -0.12108296 0.11662118 -0.34201073 -330.49619 0 1613600 -330.49619 -330.49619 -0.11835118 -0.13484706 -0.09934228 -0.1208642 -330.49619 0 1613700 -330.49619 -330.49619 -0.064249489 -0.14558256 0.011675617 -0.058841525 -330.49619 0 1613800 -330.49619 -330.49619 -0.083616342 -0.25676346 0.11142562 -0.10551118 -330.49619 0 1613900 -330.49619 -330.49619 4.1590394e-05 2.8492492e-05 0.00040083555 -0.00030455686 -330.49619 0 1613928 -330.49619 -330.49619 0.0049067694 0.006786843 0.0083088078 -0.0003753425 -330.49619 0 Loop time of 0.946474 on 1 procs for 800 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 = -330.496003385 -330.496186819 -330.496186819 Force two-norm initial, final = 0.40048 1.38938e-05 Force max component initial, final = 0.287828 1.0288e-05 Final line search alpha, max atom move = 1 1.0288e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78616 | 0.78616 | 0.78616 | 0.0 | 83.06 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 1.09 Comm | 0.033388 | 0.033388 | 0.033388 | 0.0 | 3.53 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.08 Other | | 0.1157 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613928 -330.47077 -330.47077 145.17717 266.00156 -197.91334 367.44327 -330.47077 0 1614000 -330.47208 -330.47208 7.8293302 3.0594697 11.812302 8.6162184 -330.47208 0 1614100 -330.47211 -330.47211 -1.1417072 -6.1761417 3.1857954 -0.43477513 -330.47211 0 1614200 -330.47211 -330.47211 0.17992751 0.15266063 0.23373991 0.15338199 -330.47211 0 1614300 -330.47211 -330.47211 -0.2322071 0.068202372 -0.10246796 -0.66235573 -330.47211 0 1614324 -330.47211 -330.47211 -0.056487412 0.0095928744 -0.058946592 -0.12010852 -330.47211 0 Loop time of 0.624214 on 1 procs for 396 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 = -330.470771594 -330.472112375 -330.472112375 Force two-norm initial, final = 0.626478 0.000169657 Force max component initial, final = 0.454827 0.000148653 Final line search alpha, max atom move = 1 0.000148653 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51275 | 0.51275 | 0.51275 | 0.0 | 82.14 Neigh | 0.035069 | 0.035069 | 0.035069 | 0.0 | 5.62 Comm | 0.0097187 | 0.0097187 | 0.0097187 | 0.0 | 1.56 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.06 Other | | 0.06625 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1614324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614324 -330.41531 -330.41531 359.85649 329.97666 -159.29252 908.88534 -330.41531 0 1614400 -330.42148 -330.42148 -21.109645 40.75217 -73.309445 -30.771659 -330.42148 0 1614500 -330.42151 -330.42151 -1.4362752 -1.9873323 -0.76506684 -1.5564264 -330.42151 0 1614600 -330.42151 -330.42151 0.17956919 -0.087485178 0.49021898 0.13597376 -330.42151 0 1614700 -330.42151 -330.42151 -0.10328536 -0.25362711 -0.025334809 -0.030894145 -330.42151 0 1614795 -330.42151 -330.42151 0.022663416 0.024391823 0.021986849 0.021611575 -330.42151 0 Loop time of 0.521144 on 1 procs for 471 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 = -330.41531063 -330.421512813 -330.421512813 Force two-norm initial, final = 1.2534 5.14778e-05 Force max component initial, final = 1.12517 3.0202e-05 Final line search alpha, max atom move = 1 3.0202e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43306 | 0.43306 | 0.43306 | 0.0 | 83.10 Neigh | 0.030821 | 0.030821 | 0.030821 | 0.0 | 5.91 Comm | 0.012046 | 0.012046 | 0.012046 | 0.0 | 2.31 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.08 Other | | 0.04473 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1614795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614795 -330.33697 -330.33697 475.91556 292.76092 -113.24978 1248.2355 -330.33697 0 1614800 -330.3443 -330.3443 -196.06884 -486.96468 -151.43188 50.190024 -330.3443 0 1614900 -330.34769 -330.34769 -2.8946729 -0.10900741 -3.2504191 -5.324592 -330.34769 0 1615000 -330.34774 -330.34774 1.4489751 -0.2658171 0.60501608 4.0077263 -330.34774 0 1615100 -330.34774 -330.34774 0.92768832 1.2174972 -0.063827035 1.6293948 -330.34774 0 1615200 -330.34774 -330.34774 0.23834532 0.17722822 0.27923897 0.25856877 -330.34774 0 1615300 -330.34774 -330.34774 -0.00061893162 -0.00090161537 0.00041700342 -0.0013721829 -330.34774 0 1615400 -330.34774 -330.34774 -1.5154606e-05 -4.1244348e-05 -1.7114384e-05 1.2894915e-05 -330.34774 0 1615500 -330.34774 -330.34774 -1.3395875e-07 -1.2765215e-07 -1.5146856e-07 -1.2275554e-07 -330.34774 0 1615600 -330.34774 -330.34774 2.8808023e-09 -1.9226168e-08 1.8870611e-08 8.9979644e-09 -330.34774 0 1615607 -330.34774 -330.34774 4.3589517e-08 4.8741202e-08 2.9882249e-08 5.21451e-08 -330.34774 0 Loop time of 0.954557 on 1 procs for 812 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 = -330.336965755 -330.347738963 -330.347738963 Force two-norm initial, final = 1.65179 1.02514e-10 Force max component initial, final = 1.54567 6.45497e-11 Final line search alpha, max atom move = 1 6.45497e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79497 | 0.79497 | 0.79497 | 0.0 | 83.28 Neigh | 0.030633 | 0.030633 | 0.030633 | 0.0 | 3.21 Comm | 0.035303 | 0.035303 | 0.035303 | 0.0 | 3.70 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.0927 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 1615607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615607 -330.24519 -330.24519 518.91944 213.5424 -67.441039 1410.657 -330.24519 0 1615700 -330.25836 -330.25836 1.7211011 2.7876833 2.0325576 0.34306253 -330.25836 0 1615800 -330.2584 -330.2584 0.74300375 -1.8002602 1.8758714 2.1534 -330.2584 0 1615900 -330.2584 -330.2584 0.12108959 -0.59443635 0.35948296 0.59822216 -330.2584 0 1616000 -330.2584 -330.2584 -0.00058733446 -0.0016423985 -0.0016762012 0.0015565963 -330.2584 0 1616100 -330.2584 -330.2584 1.1051248e-05 -7.0285177e-05 2.5006022e-06 0.00010093832 -330.2584 0 1616171 -330.2584 -330.2584 -9.9193162e-09 4.397661e-07 2.4978661e-07 -7.1931066e-07 -330.2584 0 Loop time of 0.63759 on 1 procs for 564 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 = -330.245189593 -330.258400769 -330.258400769 Force two-norm initial, final = 1.83625 1.94012e-09 Force max component initial, final = 1.74737 8.90715e-10 Final line search alpha, max atom move = 1 8.90715e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49644 | 0.49644 | 0.49644 | 0.0 | 77.86 Neigh | 0.058895 | 0.058895 | 0.058895 | 0.0 | 9.24 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 2.74 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.10 Other | | 0.06401 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1616171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616171 -330.14757 -330.14757 530.7504 142.12331 -24.884721 1475.0126 -330.14757 0 1616200 -330.16107 -330.16107 31.702076 39.291496 22.150132 33.6646 -330.16107 0 1616300 -330.16154 -330.16154 2.4194418 -4.3738209 15.332049 -3.699903 -330.16154 0 1616400 -330.16154 -330.16154 0.34370943 0.51827277 0.050765025 0.4620905 -330.16154 0 1616500 -330.16154 -330.16154 0.10884854 0.075610061 -0.011020103 0.26195566 -330.16154 0 1616600 -330.16155 -330.16155 -0.066359403 -0.13102671 -0.03924493 -0.028806568 -330.16155 0 1616700 -330.16155 -330.16155 -0.00089404813 -0.0010011488 -0.00078307342 -0.00089792216 -330.16155 0 1616800 -330.16155 -330.16155 -7.811935e-06 -8.3343348e-06 -9.5458136e-06 -5.5556565e-06 -330.16155 0 1616900 -330.16155 -330.16155 -2.9111411e-07 1.0157262e-07 -6.8676074e-07 -2.881542e-07 -330.16155 0 1616998 -330.16155 -330.16155 -8.3955566e-09 -6.0875772e-09 -1.4807165e-09 -1.7618376e-08 -330.16155 0 Loop time of 1.18377 on 1 procs for 827 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 = -330.147573205 -330.161545099 -330.161545099 Force two-norm initial, final = 1.90632 2.56111e-11 Force max component initial, final = 1.82774 2.18252e-11 Final line search alpha, max atom move = 1 2.18252e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99617 | 0.99617 | 0.99617 | 0.0 | 84.15 Neigh | 0.034771 | 0.034771 | 0.034771 | 0.0 | 2.94 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 2.01 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.07 Other | | 0.128 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616998 -330.0508 -330.0508 524.90472 90.642939 9.6781037 1474.3931 -330.0508 0 1617000 -330.05211 -330.05211 -29.840292 38.995967 55.151159 -183.668 -330.05211 0 1617100 -330.06427 -330.06427 -7.5654195 -10.604432 -4.6536058 -7.4382208 -330.06427 0 1617200 -330.06429 -330.06429 -0.38764675 0.023462017 -0.57328331 -0.61311896 -330.06429 0 1617300 -330.06429 -330.06429 -1.0579739 -1.2335949 -1.0938229 -0.8465039 -330.06429 0 1617400 -330.06429 -330.06429 0.03379833 0.21524993 0.065515961 -0.1793709 -330.06429 0 1617500 -330.06429 -330.06429 0.00036134669 -0.058782107 0.031984065 0.027882082 -330.06429 0 1617600 -330.06429 -330.06429 -0.0066811451 -0.011472323 -0.0059209662 -0.0026501463 -330.06429 0 1617700 -330.06429 -330.06429 -8.391548e-05 0.00020481437 0.0001662369 -0.0006227977 -330.06429 0 1617798 -330.06429 -330.06429 -1.3735555e-08 -1.5602328e-07 -4.0288452e-07 5.1770114e-07 -330.06429 0 Loop time of 1.11234 on 1 procs for 800 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.050799655 -330.064292272 -330.064292272 Force two-norm initial, final = 1.89944 1.24508e-09 Force max component initial, final = 1.82767 6.41592e-10 Final line search alpha, max atom move = 1 6.41592e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8745 | 0.8745 | 0.8745 | 0.0 | 78.62 Neigh | 0.082862 | 0.082862 | 0.082862 | 0.0 | 7.45 Comm | 0.021963 | 0.021963 | 0.021963 | 0.0 | 1.97 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Other | | 0.1321 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1617798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617798 -329.9599 -329.9599 500.64742 52.053792 31.731886 1418.1566 -329.9599 0 1617800 -329.9611 -329.9611 -29.82546 33.743477 49.159011 -172.37887 -329.9611 0 1617900 -329.9719 -329.9719 -17.971093 -23.111109 -8.9549895 -21.847182 -329.9719 0 1618000 -329.97198 -329.97198 -3.152758 -3.8974536 -1.1931954 -4.367625 -329.97198 0 1618100 -329.97198 -329.97198 0.19790966 0.29505451 -0.79809871 1.0967732 -329.97198 0 1618200 -329.97198 -329.97198 -0.0046499685 -0.13276548 0.18166871 -0.062853138 -329.97198 0 1618300 -329.97198 -329.97198 1.1351878e-05 -3.3197077e-05 8.0092729e-05 -1.2840016e-05 -329.97198 0 1618400 -329.97198 -329.97198 9.9655176e-08 -5.4770688e-08 2.396284e-06 -2.0425478e-06 -329.97198 0 1618500 -329.97198 -329.97198 4.7596645e-09 4.9483157e-09 5.2305751e-09 4.1001027e-09 -329.97198 0 1618544 -329.97198 -329.97198 1.2639215e-09 -7.0355665e-10 -7.4457779e-10 5.2398991e-09 -329.97198 0 Loop time of 1.00388 on 1 procs for 746 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 = -329.959897602 -329.971980492 -329.971980492 Force two-norm initial, final = 1.82405 9.46929e-12 Force max component initial, final = 1.75865 6.49673e-12 Final line search alpha, max atom move = 1 6.49673e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82889 | 0.82889 | 0.82889 | 0.0 | 82.57 Neigh | 0.035416 | 0.035416 | 0.035416 | 0.0 | 3.53 Comm | 0.025869 | 0.025869 | 0.025869 | 0.0 | 2.58 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.1128 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 1618544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618544 -329.87773 -329.87773 456.99871 16.525249 41.05155 1313.4193 -329.87773 0 1618600 -329.88767 -329.88767 -12.424711 -3.5862559 -23.535583 -10.152294 -329.88767 0 1618700 -329.88781 -329.88781 0.45456756 0.31853886 0.42123452 0.6239293 -329.88781 0 1618800 -329.88781 -329.88781 1.3064934 1.7008785 0.74022003 1.4783816 -329.88781 0 1618900 -329.88781 -329.88781 -0.0013468986 -0.013954701 -0.0065651795 0.016479184 -329.88781 0 1618985 -329.88781 -329.88781 -0.0001070949 -0.00011236334 -0.00010795832 -0.00010096305 -329.88781 0 Loop time of 0.498768 on 1 procs for 441 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 = -329.877726402 -329.887813737 -329.887813737 Force two-norm initial, final = 1.68778 2.56927e-07 Force max component initial, final = 1.6294 1.39472e-07 Final line search alpha, max atom move = 1 1.39472e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40175 | 0.40175 | 0.40175 | 0.0 | 80.55 Neigh | 0.044415 | 0.044415 | 0.044415 | 0.0 | 8.90 Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 2.71 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.10 Other | | 0.0385 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1618985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618985 -329.80526 -329.80526 398.11151 -19.3523 40.802754 1172.8841 -329.80526 0 1619000 -329.81228 -329.81228 -43.979071 -175.1326 42.609965 0.58542004 -329.81228 0 1619100 -329.81314 -329.81314 1.939281 -4.2933962 5.601582 4.5096572 -329.81314 0 1619200 -329.81315 -329.81315 -1.5375367 -1.9057034 -1.4803636 -1.226543 -329.81315 0 1619300 -329.81315 -329.81315 -0.19720749 -0.19201596 -0.20345444 -0.19615206 -329.81315 0 1619393 -329.81315 -329.81315 0.0029068662 0.011843229 0.019843693 -0.022966324 -329.81315 0 Loop time of 0.583061 on 1 procs for 408 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.805261797 -329.813148506 -329.813148506 Force two-norm initial, final = 1.50682 6.94537e-05 Force max component initial, final = 1.45559 2.84983e-05 Final line search alpha, max atom move = 1 2.84983e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43121 | 0.43121 | 0.43121 | 0.0 | 73.96 Neigh | 0.090746 | 0.090746 | 0.090746 | 0.0 | 15.56 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 4.27 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.03568 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1619393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619393 -329.74248 -329.74248 333.74492 -47.519232 36.446566 1012.3074 -329.74248 0 1619400 -329.74646 -329.74646 -37.197869 -21.068323 15.306965 -105.83225 -329.74646 0 1619500 -329.74827 -329.74827 1.2607879 4.8245979 1.5657794 -2.6080137 -329.74827 0 1619600 -329.74828 -329.74828 -4.4332111 -6.0993351 -2.3069493 -4.8933489 -329.74828 0 1619700 -329.74828 -329.74828 -0.1728913 -0.11713849 -0.095966997 -0.3055684 -329.74828 0 1619800 -329.74828 -329.74828 -0.14369603 -0.15800145 -0.24515737 -0.027929258 -329.74828 0 1619900 -329.74828 -329.74828 -0.05463486 -0.0092051628 -0.095800554 -0.058898863 -329.74828 0 1620000 -329.74828 -329.74828 -0.012296073 -0.0078364988 -0.018851405 -0.010200316 -329.74828 0 1620034 -329.74828 -329.74828 -0.0075301358 -0.011721079 -0.0041628975 -0.0067064308 -329.74828 0 Loop time of 0.714921 on 1 procs for 641 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 = -329.742475737 -329.748281583 -329.748281583 Force two-norm initial, final = 1.30141 1.80011e-05 Force max component initial, final = 1.25671 1.45572e-05 Final line search alpha, max atom move = 1 1.45572e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60746 | 0.60746 | 0.60746 | 0.0 | 84.97 Neigh | 0.034148 | 0.034148 | 0.034148 | 0.0 | 4.78 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 2.53 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.05446 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 87 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 : 1620034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620034 -329.68923 -329.68923 271.1775 -60.445096 30.85054 843.12707 -329.68923 0 1620100 -329.69319 -329.69319 19.204778 45.693045 -4.5595433 16.480831 -329.69319 0 1620200 -329.69324 -329.69324 -0.72594714 0.37452018 -0.89394281 -1.6584188 -329.69324 0 1620300 -329.69324 -329.69324 -0.5746826 0.1704055 -1.300331 -0.59412234 -329.69324 0 1620400 -329.69324 -329.69324 -0.20733454 -0.09551552 -0.25164227 -0.27484584 -329.69324 0 1620500 -329.69324 -329.69324 -0.08321891 -0.035187404 -0.06038058 -0.15408874 -329.69324 0 1620600 -329.69324 -329.69324 -0.0059757065 -0.0035103049 -0.012688843 -0.0017279714 -329.69324 0 1620700 -329.69324 -329.69324 -0.026104488 -0.026239456 -0.047715967 -0.0043580405 -329.69324 0 1620800 -329.69324 -329.69324 1.5470734e-06 1.1209419e-05 8.2619637e-06 -1.4830162e-05 -329.69324 0 1620900 -329.69324 -329.69324 -1.6796511e-07 -1.782487e-07 -2.1603334e-07 -1.096133e-07 -329.69324 0 1620946 -329.69324 -329.69324 -3.5609103e-08 -4.0720814e-08 -2.3141177e-08 -4.2965317e-08 -329.69324 0 Loop time of 0.950105 on 1 procs for 912 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 = -329.689228715 -329.693235809 -329.693235809 Force two-norm initial, final = 1.08527 7.93958e-11 Force max component initial, final = 1.04698 5.33487e-11 Final line search alpha, max atom move = 1 5.33487e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80318 | 0.80318 | 0.80318 | 0.0 | 84.54 Neigh | 0.026683 | 0.026683 | 0.026683 | 0.0 | 2.81 Comm | 0.040179 | 0.040179 | 0.040179 | 0.0 | 4.23 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.11 Other | | 0.07887 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1620946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620946 -329.64558 -329.64558 213.22477 -55.979025 23.984843 671.66848 -329.64558 0 1621000 -329.64808 -329.64808 15.580438 22.704932 15.634901 8.4014804 -329.64808 0 1621100 -329.64812 -329.64812 1.9721458 -2.2761453 -3.1349462 11.327529 -329.64812 0 1621200 -329.64813 -329.64813 0.031272468 0.012010525 0.047292294 0.034514585 -329.64813 0 1621300 -329.64813 -329.64813 -0.002748521 -0.0036841017 -0.0019459691 -0.0026154922 -329.64813 0 1621400 -329.64813 -329.64813 -8.7022072e-06 -0.00013569265 9.9991397e-05 9.5946306e-06 -329.64813 0 1621500 -329.64813 -329.64813 1.8541555e-06 1.6843878e-06 2.0861054e-06 1.7919732e-06 -329.64813 0 1621600 -329.64813 -329.64813 1.0528955e-07 9.9993399e-08 1.142672e-07 1.0160806e-07 -329.64813 0 1621700 -329.64813 -329.64813 3.774158e-09 -4.5116699e-09 1.732138e-08 -1.4872357e-09 -329.64813 0 1621734 -329.64813 -329.64813 9.5703232e-10 3.4177684e-09 1.9104806e-09 -2.457152e-09 -329.64813 0 Loop time of 0.891722 on 1 procs for 788 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 = -329.645578474 -329.648127923 -329.648127923 Force two-norm initial, final = 0.865264 6.13275e-12 Force max component initial, final = 0.834256 4.2463e-12 Final line search alpha, max atom move = 1 4.2463e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68475 | 0.68475 | 0.68475 | 0.0 | 76.79 Neigh | 0.092565 | 0.092565 | 0.092565 | 0.0 | 10.38 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 2.49 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.11 Other | | 0.09112 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621734 -329.61189 -329.61189 161.72327 -33.277035 16.084404 502.36244 -329.61189 0 1621800 -329.61331 -329.61331 0.38741991 1.4260685 -5.9598855 5.6960767 -329.61331 0 1621900 -329.61333 -329.61333 -0.39551488 -0.33780562 -0.80915421 -0.039584814 -329.61333 0 1622000 -329.61333 -329.61333 -0.14355532 -0.22965408 -0.052901111 -0.14811076 -329.61333 0 1622100 -329.61333 -329.61333 -0.0040236817 -0.0026351565 -0.0050252625 -0.004410626 -329.61333 0 1622200 -329.61333 -329.61333 -0.0012512087 -0.0023523388 -0.0015125256 0.0001112384 -329.61333 0 1622207 -329.61333 -329.61333 0.0003682433 0.00045814762 0.00033061704 0.00031596523 -329.61333 0 Loop time of 0.510354 on 1 procs for 473 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 = -329.611892062 -329.613333669 -329.613333669 Force two-norm initial, final = 0.646417 8.32162e-07 Force max component initial, final = 0.624082 5.69269e-07 Final line search alpha, max atom move = 1 5.69269e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4326 | 0.4326 | 0.4326 | 0.0 | 84.76 Neigh | 0.025315 | 0.025315 | 0.025315 | 0.0 | 4.96 Comm | 0.012993 | 0.012993 | 0.012993 | 0.0 | 2.55 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.10 Other | | 0.03885 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622207 -329.5889 -329.5889 114.09976 -1.8415251 8.5200145 335.6208 -329.5889 0 1622300 -329.58956 -329.58956 -1.4471999 -4.2328437 -2.6433368 2.5345807 -329.58956 0 1622400 -329.58956 -329.58956 -0.27569287 -0.20641778 -0.45737307 -0.16328777 -329.58956 0 1622500 -329.58956 -329.58956 -1.1849108 -1.3162115 -1.1382015 -1.1003195 -329.58956 0 1622600 -329.58956 -329.58956 0.053366805 -0.034970969 0.2510694 -0.055998016 -329.58956 0 1622700 -329.58956 -329.58956 -0.54220656 -0.42387666 -0.64708652 -0.5556565 -329.58956 0 1622800 -329.58956 -329.58956 -0.12689196 -0.11309587 -0.089026747 -0.17855326 -329.58956 0 1622900 -329.58956 -329.58956 0.00018686546 0.0064978542 0.0015627465 -0.0075000043 -329.58956 0 1622992 -329.58956 -329.58956 -0.00018371681 -3.4827121e-05 2.5467591e-05 -0.0005417909 -329.58956 0 Loop time of 0.792596 on 1 procs for 785 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 = -329.588900889 -329.589559945 -329.589559945 Force two-norm initial, final = 0.431115 7.30908e-07 Force max component initial, final = 0.417 6.73152e-07 Final line search alpha, max atom move = 1 6.73152e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65167 | 0.65167 | 0.65167 | 0.0 | 82.22 Neigh | 0.013909 | 0.013909 | 0.013909 | 0.0 | 1.75 Comm | 0.047225 | 0.047225 | 0.047225 | 0.0 | 5.96 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.07888 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1622992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622992 -329.57746 -329.57746 60.898607 13.447011 2.8224388 166.42637 -329.57746 0 1623000 -329.57757 -329.57757 38.581227 79.673666 35.377402 0.69261271 -329.57757 0 1623100 -329.57763 -329.57763 -0.021059012 -0.036452292 0.11443529 -0.14116004 -329.57763 0 1623200 -329.57763 -329.57763 0.054088553 -0.29717337 0.36373064 0.095708393 -329.57763 0 1623300 -329.57763 -329.57763 -0.067372138 -0.10240967 -0.012243215 -0.08746353 -329.57763 0 1623400 -329.57763 -329.57763 -0.00034039343 -0.0002790232 0.0037799065 -0.0045220636 -329.57763 0 1623419 -329.57763 -329.57763 0.0020813012 -0.0049659958 -0.010130841 0.021340741 -329.57763 0 Loop time of 0.358052 on 1 procs for 427 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 = -329.577455537 -329.577631163 -329.577631163 Force two-norm initial, final = 0.214882 3.03639e-05 Force max component initial, final = 0.206802 2.65181e-05 Final line search alpha, max atom move = 1 2.65181e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29024 | 0.29024 | 0.29024 | 0.0 | 81.06 Neigh | 0.013924 | 0.013924 | 0.013924 | 0.0 | 3.89 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.97 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.10 Other | | 0.0428 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1623419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623419 -329.57803 -329.57803 -2.6351597 0.21887413 -1.3081217 -6.8162315 -329.57803 0 1623500 -329.57804 -329.57804 1.525049 2.0365148 2.2732496 0.26538265 -329.57804 0 1623600 -329.57804 -329.57804 0.34070192 -0.38343946 0.85502632 0.55051889 -329.57804 0 1623700 -329.57804 -329.57804 0.16658204 0.041483114 -0.023100822 0.48136384 -329.57804 0 1623800 -329.57804 -329.57804 0.025246384 0.0362802 0.019310868 0.020148085 -329.57804 0 1623900 -329.57804 -329.57804 0.047633708 0.042677713 0.041587879 0.05863553 -329.57804 0 1624000 -329.57804 -329.57804 0.0032246335 0.015192142 -0.016921934 0.011403693 -329.57804 0 1624100 -329.57804 -329.57804 0.001618927 -0.0014386735 0.003195565 0.0030998893 -329.57804 0 1624200 -329.57804 -329.57804 -0.00023387375 -0.0005296506 -0.00012024087 -5.1729775e-05 -329.57804 0 1624260 -329.57804 -329.57804 -9.0754929e-07 1.4700494e-06 -2.5969294e-06 -1.5957679e-06 -329.57804 0 Loop time of 0.94093 on 1 procs for 841 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 = -329.578027826 -329.578041745 -329.578041745 Force two-norm initial, final = 0.0178543 6.15913e-09 Force max component initial, final = 0.00847036 3.22713e-09 Final line search alpha, max atom move = 1 3.22713e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80205 | 0.80205 | 0.80205 | 0.0 | 85.24 Neigh | 0.0046706 | 0.0046706 | 0.0046706 | 0.0 | 0.50 Comm | 0.03855 | 0.03855 | 0.03855 | 0.0 | 4.10 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.09 Other | | 0.09466 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1624260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624260 -329.59059 -329.59059 -64.113074 -12.519287 -5.5069442 -174.31299 -329.59059 0 1624300 -329.59078 -329.59078 -15.092699 -18.940368 -13.85985 -12.47788 -329.59078 0 1624400 -329.59079 -329.59079 -0.20091261 -0.56848138 0.58070058 -0.61495702 -329.59079 0 1624500 -329.59079 -329.59079 -0.04261518 0.046913463 -0.10147787 -0.073281127 -329.59079 0 1624600 -329.59079 -329.59079 -0.0038696925 0.0034907171 -0.013459275 -0.0016405194 -329.59079 0 1624642 -329.59079 -329.59079 -2.0080005e-05 0.00020754579 -0.00021833867 -4.9447132e-05 -329.59079 0 Loop time of 0.599098 on 1 procs for 382 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.590590655 -329.590786704 -329.590786704 Force two-norm initial, final = 0.224829 1.44821e-06 Force max component initial, final = 0.216614 3.38829e-07 Final line search alpha, max atom move = 1 3.38829e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50295 | 0.50295 | 0.50295 | 0.0 | 83.95 Neigh | 0.0088816 | 0.0088816 | 0.0088816 | 0.0 | 1.48 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 3.67 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.06 Other | | 0.06486 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 1624642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624642 -329.61469 -329.61469 -112.22173 2.5906227 -11.297076 -327.95874 -329.61469 0 1624700 -329.61535 -329.61535 5.6239997 7.4181125 6.4537144 3.0001722 -329.61535 0 1624800 -329.61537 -329.61537 -0.041388525 0.040029729 -0.06730177 -0.096893533 -329.61537 0 1624900 -329.61537 -329.61537 -0.054793056 0.006360811 -0.1527526 -0.017987377 -329.61537 0 1625000 -329.61537 -329.61537 -0.037422904 -0.061161878 -0.096697483 0.045590648 -329.61537 0 1625100 -329.61537 -329.61537 0.00030510709 -0.0050070554 0.0010214342 0.0049009425 -329.61537 0 1625200 -329.61537 -329.61537 1.8074508e-05 4.6255908e-05 -2.040054e-06 1.0007668e-05 -329.61537 0 1625300 -329.61537 -329.61537 2.8961461e-07 6.3268893e-09 7.1197105e-07 1.5054588e-07 -329.61537 0 1625348 -329.61537 -329.61537 -9.3379659e-09 -1.1045945e-08 -8.5964822e-09 -8.3714709e-09 -329.61537 0 Loop time of 1.17266 on 1 procs for 706 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 = -329.614689903 -329.615365611 -329.615365611 Force two-norm initial, final = 0.421451 3.06539e-11 Force max component initial, final = 0.40752 1.37239e-11 Final line search alpha, max atom move = 1 1.37239e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94501 | 0.94501 | 0.94501 | 0.0 | 80.59 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 2.10 Comm | 0.048282 | 0.048282 | 0.048282 | 0.0 | 4.12 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.08 Other | | 0.1537 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1625348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625348 -329.64958 -329.64958 -153.21172 31.825902 -18.65668 -472.80437 -329.64958 0 1625400 -329.65096 -329.65096 -19.728567 -49.938986 -6.0393985 -3.2073164 -329.65096 0 1625500 -329.651 -329.651 -2.1756508 -4.7366694 -1.2463655 -0.5439174 -329.651 0 1625600 -329.651 -329.651 -1.2058079 -1.4644005 -1.2203194 -0.93270375 -329.651 0 1625700 -329.651 -329.651 0.018690506 0.053271553 0.053525639 -0.050725673 -329.651 0 1625800 -329.651 -329.651 0.015984228 0.01085577 0.021469173 0.015627741 -329.651 0 1625900 -329.651 -329.651 -1.7273441e-05 -5.59789e-05 -9.2646254e-05 9.680483e-05 -329.651 0 1626000 -329.651 -329.651 1.5357056e-06 -2.4803568e-05 8.9827697e-05 -6.0417011e-05 -329.651 0 1626100 -329.651 -329.651 -2.9821775e-07 2.7633554e-07 -3.1133721e-07 -8.5965159e-07 -329.651 0 1626108 -329.651 -329.651 -5.4251414e-08 -6.2325743e-09 -7.1154587e-08 -8.5367082e-08 -329.651 0 Loop time of 1.15895 on 1 procs for 760 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.649579015 -329.651001623 -329.651001623 Force two-norm initial, final = 0.608753 7.70336e-10 Force max component initial, final = 0.587442 3.6065e-10 Final line search alpha, max atom move = 1 3.6065e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93304 | 0.93304 | 0.93304 | 0.0 | 80.51 Neigh | 0.040367 | 0.040367 | 0.040367 | 0.0 | 3.48 Comm | 0.038682 | 0.038682 | 0.038682 | 0.0 | 3.34 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.08 Other | | 0.1458 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1626108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626108 -329.69468 -329.69468 -197.56151 50.496369 -25.94348 -617.23741 -329.69468 0 1626200 -329.69713 -329.69713 2.1966247 2.5182227 1.841248 2.2304035 -329.69713 0 1626300 -329.69715 -329.69715 -0.086355594 -0.64424169 1.0013316 -0.61615665 -329.69715 0 1626400 -329.69715 -329.69715 1.071767 1.8425149 0.52592108 0.84686514 -329.69715 0 1626500 -329.69715 -329.69715 -0.017636168 0.021484808 -0.052074416 -0.022318896 -329.69715 0 1626600 -329.69715 -329.69715 -0.011206377 0.055647029 -0.061831192 -0.027434969 -329.69715 0 1626700 -329.69715 -329.69715 -0.0060014139 -0.0035225112 -0.0078884172 -0.0065933132 -329.69715 0 1626800 -329.69715 -329.69715 -0.00024027139 -0.0006905231 -0.00015705412 0.00012676303 -329.69715 0 1626900 -329.69715 -329.69715 -2.6431689e-05 -1.2058199e-05 -4.1049965e-05 -2.6186902e-05 -329.69715 0 1626968 -329.69715 -329.69715 -3.0546655e-08 -5.2989911e-08 2.9709564e-08 -6.8359619e-08 -329.69715 0 Loop time of 1.31782 on 1 procs for 860 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 = -329.69468472 -329.69715246 -329.69715246 Force two-norm initial, final = 0.795281 1.1589e-10 Force max component initial, final = 0.766782 8.49276e-11 Final line search alpha, max atom move = 1 8.49276e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1543 | 1.1543 | 1.1543 | 0.0 | 87.59 Neigh | 0.052448 | 0.052448 | 0.052448 | 0.0 | 3.98 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 1.68 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.07 Other | | 0.08782 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 69 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 : 1626968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626968 -329.74992 -329.74992 -248.37405 50.2452 -31.781855 -763.5855 -329.74992 0 1627000 -329.7536 -329.7536 -3.8943114 -5.4581455 -6.4810735 0.2562849 -329.7536 0 1627100 -329.75377 -329.75377 1.2502737 -1.0978845 5.7856794 -0.93697374 -329.75377 0 1627200 -329.75377 -329.75377 -1.5216378 -0.95082883 -2.0219379 -1.5921466 -329.75377 0 1627300 -329.75377 -329.75377 -0.88938022 -0.96237528 -0.76828732 -0.93747806 -329.75377 0 1627400 -329.75377 -329.75377 -0.17972416 -0.18276585 -0.20746832 -0.14893832 -329.75377 0 1627500 -329.75377 -329.75377 0.0042243734 -0.0080169202 -0.011772966 0.032463006 -329.75377 0 1627600 -329.75377 -329.75377 0.031040927 0.0074506962 -0.07703256 0.16270464 -329.75377 0 1627700 -329.75377 -329.75377 0.0052853088 0.00456608 0.0042639959 0.0070258507 -329.75377 0 1627800 -329.75377 -329.75377 -5.3662694e-05 -6.022282e-05 -4.4613793e-05 -5.6151471e-05 -329.75377 0 1627900 -329.75377 -329.75377 1.9562647e-07 3.3748429e-07 1.5225628e-07 9.7138846e-08 -329.75377 0 1627920 -329.75377 -329.75377 -2.2028443e-08 6.9354173e-07 -4.9974814e-07 -2.5987892e-07 -329.75377 0 Loop time of 0.714708 on 1 procs for 952 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 = -329.749919964 -329.753768284 -329.753768284 Force two-norm initial, final = 0.982275 1.27933e-09 Force max component initial, final = 0.948408 8.61094e-10 Final line search alpha, max atom move = 1 8.61094e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60089 | 0.60089 | 0.60089 | 0.0 | 84.08 Neigh | 0.025824 | 0.025824 | 0.025824 | 0.0 | 3.61 Comm | 0.021463 | 0.021463 | 0.021463 | 0.0 | 3.00 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.03 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.12 Other | | 0.06547 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1627920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627920 -329.81567 -329.81567 -302.93111 34.113959 -35.736873 -907.1704 -329.81567 0 1628000 -329.82117 -329.82117 -77.783412 -40.501906 -131.92972 -60.918613 -329.82117 0 1628100 -329.82121 -329.82121 -3.4406372 -4.1133224 -2.5100986 -3.6984906 -329.82121 0 1628200 -329.82122 -329.82122 -0.26900961 -0.24973454 -0.17695718 -0.3803371 -329.82122 0 1628300 -329.82122 -329.82122 0.021817024 -0.025581223 -0.1890798 0.2801121 -329.82122 0 1628400 -329.82122 -329.82122 0.00061424466 0.0017858953 0.0015730565 -0.0015162179 -329.82122 0 1628500 -329.82122 -329.82122 0.00042685015 0.00096448339 -0.00016978308 0.00048585013 -329.82122 0 1628600 -329.82122 -329.82122 0.00036604609 -0.00014610973 0.00050220864 0.00074203935 -329.82122 0 1628700 -329.82122 -329.82122 -7.6613767e-08 -3.121729e-06 3.4080045e-06 -5.161168e-07 -329.82122 0 1628782 -329.82122 -329.82122 8.3384835e-09 9.5418122e-10 -9.4689343e-09 3.3530203e-08 -329.82122 0 Loop time of 0.658305 on 1 procs for 862 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 = -329.815665781 -329.821215861 -329.821215861 Force two-norm initial, final = 1.16487 4.58697e-11 Force max component initial, final = 1.12648 4.16408e-11 Final line search alpha, max atom move = 1 4.16408e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54048 | 0.54048 | 0.54048 | 0.0 | 82.10 Neigh | 0.030831 | 0.030831 | 0.030831 | 0.0 | 4.68 Comm | 0.019733 | 0.019733 | 0.019733 | 0.0 | 3.00 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.12 Other | | 0.06629 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628782 -329.89246 -329.89246 -355.56822 7.0598633 -38.044536 -1035.72 -329.89246 0 1628800 -329.89913 -329.89913 137.21397 100.13813 282.93133 28.572453 -329.89913 0 1628900 -329.89989 -329.89989 5.7639978 -18.215383 25.632395 9.8749815 -329.89989 0 1629000 -329.89991 -329.89991 0.45450758 0.41789143 0.32383934 0.62179199 -329.89991 0 1629100 -329.89991 -329.89991 -0.051720153 -0.20864068 -0.0026965538 0.056176774 -329.89991 0 1629200 -329.89991 -329.89991 0.00058539643 -0.01031109 -0.0078937135 0.019960993 -329.89991 0 1629228 -329.89991 -329.89991 0.0034813462 0.002640978 0.0028892435 0.0049138171 -329.89991 0 Loop time of 0.532486 on 1 procs for 446 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 = -329.892464845 -329.899908503 -329.899908503 Force two-norm initial, final = 1.32912 7.88118e-06 Force max component initial, final = 1.28572 6.10077e-06 Final line search alpha, max atom move = 1 6.10077e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34462 | 0.34462 | 0.34462 | 0.0 | 64.72 Neigh | 0.11886 | 0.11886 | 0.11886 | 0.0 | 22.32 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 2.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.05565 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 122 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 : 1629228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629228 -329.98028 -329.98028 -396.54405 -21.909233 -36.606649 -1131.1163 -329.98028 0 1629300 -329.98943 -329.98943 -1.0337435 -8.9460192 -16.427865 22.272654 -329.98943 0 1629400 -329.98951 -329.98951 -33.221363 -34.653396 -21.871673 -43.139019 -329.98951 0 1629500 -329.98952 -329.98952 1.0553804 0.96818593 1.2386332 0.95932211 -329.98952 0 1629600 -329.98952 -329.98952 -0.0043772031 -0.0089553409 -0.014139227 0.0099629587 -329.98952 0 1629700 -329.98952 -329.98952 -0.025776065 -0.027735123 -0.0180831 -0.031509973 -329.98952 0 1629800 -329.98952 -329.98952 -0.00030737203 1.0915391e-05 0.00011216139 -0.0010451929 -329.98952 0 1629900 -329.98952 -329.98952 -6.7437968e-05 -6.1852897e-05 -0.00010643617 -3.402484e-05 -329.98952 0 1630000 -329.98952 -329.98952 -2.0381173e-07 -1.5870818e-07 -1.1926634e-07 -3.3346068e-07 -329.98952 0 1630100 -329.98952 -329.98952 -1.548594e-08 -1.4647252e-08 -1.9248783e-08 -1.2561784e-08 -329.98952 0 1630138 -329.98952 -329.98952 5.8725676e-09 4.3581532e-09 7.3675778e-09 5.8919719e-09 -329.98952 0 Loop time of 1.49557 on 1 procs for 910 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 = -329.980278829 -329.989517923 -329.989517923 Force two-norm initial, final = 1.45284 1.38142e-11 Force max component initial, final = 1.40367 9.1396e-12 Final line search alpha, max atom move = 1 9.1396e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 84.65 Neigh | 0.044281 | 0.044281 | 0.044281 | 0.0 | 2.96 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 1.64 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1596 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630138 -330.07737 -330.07737 -417.78876 -45.648165 -26.934778 -1180.7834 -330.07737 0 1630200 -330.08779 -330.08779 5.3220859 -0.76106996 12.149014 4.578314 -330.08779 0 1630300 -330.08798 -330.08798 -4.3871026 -6.5908219 0.91663197 -7.4871178 -330.08798 0 1630400 -330.08798 -330.08798 1.9106743 2.3133928 -1.3226573 4.7412874 -330.08798 0 1630500 -330.08798 -330.08798 -0.055009092 -0.08638881 -0.080861364 0.0022228972 -330.08798 0 1630600 -330.08798 -330.08798 -0.0022642082 -0.0016813272 -0.0050811032 -3.0194272e-05 -330.08798 0 1630700 -330.08798 -330.08798 0.0032184496 0.011608101 0.0040591365 -0.0060118884 -330.08798 0 1630800 -330.08798 -330.08798 0.010269867 0.012236764 0.0072494348 0.011323403 -330.08798 0 1630900 -330.08798 -330.08798 4.6766313e-05 -9.4087318e-05 -0.00025640235 0.00049078861 -330.08798 0 1630985 -330.08798 -330.08798 -2.7504117e-07 -4.0021141e-07 -2.0424266e-07 -2.2066945e-07 -330.08798 0 Loop time of 1.19854 on 1 procs for 847 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 = -330.077373857 -330.087984957 -330.087984957 Force two-norm initial, final = 1.51935 6.66297e-10 Force max component initial, final = 1.46476 4.96179e-10 Final line search alpha, max atom move = 1 4.96179e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98311 | 0.98311 | 0.98311 | 0.0 | 82.02 Neigh | 0.04311 | 0.04311 | 0.04311 | 0.0 | 3.60 Comm | 0.046798 | 0.046798 | 0.046798 | 0.0 | 3.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.07 Other | | 0.1245 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1630985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630985 -330.17975 -330.17975 -419.06304 -68.262899 -6.3880618 -1182.5382 -330.17975 0 1631000 -330.18989 -330.18989 7.8237415 0.030605448 47.736928 -24.296309 -330.18989 0 1631100 -330.19103 -330.19103 -5.8764472 -6.1271245 -2.7025891 -8.799628 -330.19103 0 1631200 -330.19108 -330.19108 -0.59675816 -1.7581148 -0.059416344 0.027256719 -330.19108 0 1631300 -330.19108 -330.19108 -0.57143199 -1.7388833 0.37593031 -0.35134303 -330.19108 0 1631400 -330.19108 -330.19108 -1.0460643 -0.81180399 -0.83774264 -1.4886464 -330.19108 0 1631500 -330.19108 -330.19108 0.011175912 0.012148056 -0.012993894 0.034373573 -330.19108 0 1631600 -330.19108 -330.19108 0.0047800546 -0.0020817925 -0.0018713334 0.01829329 -330.19108 0 1631605 -330.19108 -330.19108 -0.0095066421 -0.030664206 -0.020327226 0.022471505 -330.19108 0 Loop time of 0.729473 on 1 procs for 620 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 = -330.179749784 -330.191080947 -330.191080947 Force two-norm initial, final = 1.52517 6.54215e-05 Force max component initial, final = 1.46639 3.80029e-05 Final line search alpha, max atom move = 1 3.80029e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55325 | 0.55325 | 0.55325 | 0.0 | 75.84 Neigh | 0.099924 | 0.099924 | 0.099924 | 0.0 | 13.70 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 2.64 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.0562 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1631605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631605 -330.28138 -330.28138 -400.77063 -96.382953 25.299342 -1131.2283 -330.28138 0 1631700 -330.29249 -330.29249 -7.8833557 -10.163928 30.624535 -44.110674 -330.29249 0 1631800 -330.29253 -330.29253 0.22365616 0.17393559 0.8298126 -0.33277969 -330.29253 0 1631900 -330.29253 -330.29253 0.068232538 0.11175791 0.10679379 -0.01385409 -330.29253 0 1632000 -330.29253 -330.29253 0.0075311668 0.0058546851 0.0067636346 0.0099751808 -330.29253 0 1632100 -330.29253 -330.29253 0.0017634247 0.0011597886 0.0032529032 0.00087758219 -330.29253 0 1632200 -330.29253 -330.29253 1.6193389e-06 1.9668322e-05 1.2326769e-05 -2.7137075e-05 -330.29253 0 1632230 -330.29253 -330.29253 7.7672508e-08 8.9665933e-08 -9.5481223e-07 1.0981638e-06 -330.29253 0 Loop time of 0.828095 on 1 procs for 625 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 = -330.2813767 -330.292528873 -330.292528873 Force two-norm initial, final = 1.46429 5.56618e-09 Force max component initial, final = 1.40226 1.36165e-09 Final line search alpha, max atom move = 1 1.36165e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70142 | 0.70142 | 0.70142 | 0.0 | 84.70 Neigh | 0.039593 | 0.039593 | 0.039593 | 0.0 | 4.78 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 2.24 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.0677 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632230 -330.37462 -330.37462 -359.9521 -132.49279 64.604642 -1011.9682 -330.37462 0 1632300 -330.38428 -330.38428 22.544039 33.702751 -13.739342 47.668708 -330.38428 0 1632400 -330.38439 -330.38439 -3.8710179 -3.7288012 -3.9066303 -3.9776222 -330.38439 0 1632500 -330.38439 -330.38439 0.57508528 -0.19715952 0.62807689 1.2943385 -330.38439 0 1632600 -330.38439 -330.38439 -0.0043094412 -0.016110582 0.0027817823 0.00040047578 -330.38439 0 1632700 -330.38439 -330.38439 0.0053703218 0.0065411934 0.0037106481 0.005859124 -330.38439 0 1632800 -330.38439 -330.38439 -0.000335164 -0.00040341446 -0.00049258186 -0.0001094957 -330.38439 0 1632900 -330.38439 -330.38439 3.0836459e-06 3.2406099e-06 3.3212039e-06 2.6891239e-06 -330.38439 0 1632968 -330.38439 -330.38439 7.7143725e-09 -1.6981885e-07 -6.8159592e-08 2.6112156e-07 -330.38439 0 Loop time of 1.00481 on 1 procs for 738 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 = -330.374623152 -330.384394933 -330.384394933 Force two-norm initial, final = 1.31991 7.87427e-10 Force max component initial, final = 1.25401 3.23674e-10 Final line search alpha, max atom move = 1 3.23674e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8304 | 0.8304 | 0.8304 | 0.0 | 82.64 Neigh | 0.062713 | 0.062713 | 0.062713 | 0.0 | 6.24 Comm | 0.023469 | 0.023469 | 0.023469 | 0.0 | 2.34 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.09 Other | | 0.08721 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632968 -330.45112 -330.45112 -286.87527 -167.37978 106.30241 -799.54845 -330.45112 0 1633000 -330.45764 -330.45764 76.887728 115.33957 15.59917 99.724444 -330.45764 0 1633100 -330.45807 -330.45807 -2.3666651 -1.1963425 -0.11061663 -5.7930363 -330.45807 0 1633200 -330.45807 -330.45807 -0.065461481 0.47984252 0.9336797 -1.6099067 -330.45807 0 1633300 -330.45807 -330.45807 -0.0073765843 -0.016961249 0.024188656 -0.02935716 -330.45807 0 1633400 -330.45807 -330.45807 -0.001566207 -0.0012097986 -0.0020462854 -0.0014425369 -330.45807 0 1633500 -330.45807 -330.45807 1.454287e-05 7.7333255e-06 2.0135022e-05 1.5760263e-05 -330.45807 0 1633600 -330.45807 -330.45807 -4.7653137e-07 -3.3562218e-07 -4.8754841e-07 -6.0642351e-07 -330.45807 0 1633662 -330.45807 -330.45807 1.2028344e-09 2.7925363e-09 2.8182243e-10 5.3414432e-10 -330.45807 0 Loop time of 1.02259 on 1 procs for 694 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 = -330.451119844 -330.458073671 -330.458073671 Force two-norm initial, final = 1.06333 1.09418e-11 Force max component initial, final = 0.990496 3.45838e-12 Final line search alpha, max atom move = 1 3.45838e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8612 | 0.8612 | 0.8612 | 0.0 | 84.22 Neigh | 0.043059 | 0.043059 | 0.043059 | 0.0 | 4.21 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 2.11 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.08 Other | | 0.09577 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633662 -330.50358 -330.50358 -170.79216 -177.91629 147.34857 -481.80878 -330.50358 0 1633700 -330.50648 -330.50648 -62.033739 -50.355888 -117.52569 -18.219641 -330.50648 0 1633800 -330.50662 -330.50662 -5.1861655 -8.22445 -3.4892457 -3.844801 -330.50662 0 1633900 -330.50662 -330.50662 -1.0407121 -0.8476509 -1.2969133 -0.97757213 -330.50662 0 1634000 -330.50662 -330.50662 -0.14113371 0.081700044 -0.31162197 -0.19347922 -330.50662 0 1634100 -330.50662 -330.50662 0.00094357369 0.0029641435 0.0010202677 -0.0011536901 -330.50662 0 1634200 -330.50662 -330.50662 2.1407018e-05 7.1655337e-05 -4.4726198e-05 3.7291914e-05 -330.50662 0 1634300 -330.50662 -330.50662 -2.1963329e-07 -1.7396094e-06 -5.433756e-07 1.6240852e-06 -330.50662 0 1634365 -330.50662 -330.50662 -4.2351651e-07 -2.2226579e-07 -4.868925e-07 -5.6139124e-07 -330.50662 0 Loop time of 0.907948 on 1 procs for 703 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 = -330.503584096 -330.506624302 -330.506624302 Force two-norm initial, final = 0.687782 9.61981e-10 Force max component initial, final = 0.596726 6.95429e-10 Final line search alpha, max atom move = 1 6.95429e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72401 | 0.72401 | 0.72401 | 0.0 | 79.74 Neigh | 0.064712 | 0.064712 | 0.064712 | 0.0 | 7.13 Comm | 0.03728 | 0.03728 | 0.03728 | 0.0 | 4.11 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.08105 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1634365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634365 -330.52857 -330.52857 -53.117642 -175.4703 182.13557 -166.0182 -330.52857 0 1634400 -330.52902 -330.52902 2.8634895 10.874272 0.68177996 -2.9655838 -330.52902 0 1634500 -330.52905 -330.52905 -0.21042996 0.4385373 -2.8524617 1.7826345 -330.52905 0 1634600 -330.52905 -330.52905 1.1305624 1.3005794 1.2364466 0.8546613 -330.52905 0 1634700 -330.52905 -330.52905 -0.26378582 -0.33690502 -0.42943205 -0.02502039 -330.52905 0 1634800 -330.52905 -330.52905 0.0031725351 0.003571189 0.0025501889 0.0033962273 -330.52905 0 1634816 -330.52905 -330.52905 -0.0019082556 -0.00092692363 -0.0028209012 -0.001976942 -330.52905 0 Loop time of 0.630366 on 1 procs for 451 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 = -330.528569532 -330.529049621 -330.529049621 Force two-norm initial, final = 0.381261 4.47159e-06 Force max component initial, final = 0.225539 3.49197e-06 Final line search alpha, max atom move = 1 3.49197e-06 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47937 | 0.47937 | 0.47937 | 0.0 | 76.05 Neigh | 0.039343 | 0.039343 | 0.039343 | 0.0 | 6.24 Comm | 0.029319 | 0.029319 | 0.029319 | 0.0 | 4.65 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.07 Other | | 0.08177 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634816 -330.52857 -330.52857 16.120258 -198.01718 209.91192 36.466032 -330.52857 0 1634900 -330.52868 -330.52868 -0.02193687 -0.44733343 0.094430377 0.28709244 -330.52868 0 1635000 -330.52868 -330.52868 -0.09073533 -0.077864374 -0.66738251 0.4730409 -330.52868 0 1635100 -330.52868 -330.52868 0.54368591 0.62522935 0.51239717 0.49343119 -330.52868 0 1635200 -330.52868 -330.52868 -0.50396944 -0.052138396 -0.20179194 -1.257978 -330.52868 0 1635300 -330.52868 -330.52868 0.0953038 0.098266963 0.1638528 0.023791637 -330.52868 0 1635318 -330.52868 -330.52868 0.0043999024 -0.00093368911 0.031282255 -0.017148859 -330.52868 0 Loop time of 0.604005 on 1 procs for 502 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 = -330.528565375 -330.528682935 -330.528682935 Force two-norm initial, final = 0.361052 5.99806e-05 Force max component initial, final = 0.259921 3.87247e-05 Final line search alpha, max atom move = 1 3.87247e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52313 | 0.52313 | 0.52313 | 0.0 | 86.61 Neigh | 0.0066473 | 0.0066473 | 0.0066473 | 0.0 | 1.10 Comm | 0.013156 | 0.013156 | 0.013156 | 0.0 | 2.18 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.09 Other | | 0.0604 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1635318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635318 -330.50881 -330.50881 92.488805 -211.09045 242.16413 246.39273 -330.50881 0 1635400 -330.5095 -330.5095 -11.2639 -8.4246796 -21.506283 -3.8607361 -330.5095 0 1635500 -330.50951 -330.50951 0.2485939 0.35010825 0.60080548 -0.20513204 -330.50951 0 1635600 -330.50951 -330.50951 0.58080485 1.1443212 -0.10814122 0.70623456 -330.50951 0 1635700 -330.50951 -330.50951 -0.08419216 -0.10134439 0.025672056 -0.17690415 -330.50951 0 1635800 -330.50951 -330.50951 -0.00010218738 0.00122043 -0.00052425881 -0.0010027333 -330.50951 0 1635900 -330.50951 -330.50951 -7.8513468e-06 -3.4852957e-05 8.7248774e-07 1.0426429e-05 -330.50951 0 1636000 -330.50951 -330.50951 1.8749359e-06 3.4269225e-06 8.5584627e-07 1.342039e-06 -330.50951 0 1636024 -330.50951 -330.50951 -6.9290944e-07 -8.2383438e-07 -5.5456909e-07 -7.0032485e-07 -330.50951 0 Loop time of 0.972977 on 1 procs for 706 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 = -330.508806024 -330.509510247 -330.509510247 Force two-norm initial, final = 0.510527 1.50645e-09 Force max component initial, final = 0.305097 1.02053e-09 Final line search alpha, max atom move = 1 1.02053e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79166 | 0.79166 | 0.79166 | 0.0 | 81.36 Neigh | 0.060078 | 0.060078 | 0.060078 | 0.0 | 6.17 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 3.64 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.08 Other | | 0.08491 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1636024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636024 -330.52978 -330.52978 -76.76791 -14.371307 -1.6079543 -214.32447 -330.52978 0 1636100 -330.53034 -330.53034 9.6748061 21.44424 -1.5759356 9.156114 -330.53034 0 1636200 -330.53035 -330.53035 0.33778658 -0.29688974 0.522986 0.78726348 -330.53035 0 1636300 -330.53035 -330.53035 -0.060638659 -0.25257218 0.11795934 -0.047303135 -330.53035 0 1636400 -330.53035 -330.53035 0.0044387567 0.0064023759 0.0080799067 -0.0011660125 -330.53035 0 1636500 -330.53035 -330.53035 -0.0085804967 -0.028747102 0.026419471 -0.023413859 -330.53035 0 1636600 -330.53035 -330.53035 -0.00045345311 0.00018807795 0.00042593088 -0.0019743682 -330.53035 0 1636700 -330.53035 -330.53035 -0.00011942891 0.00022497923 -0.00033054908 -0.00025271688 -330.53035 0 1636800 -330.53035 -330.53035 -8.8787984e-07 2.4081517e-06 -3.6092273e-06 -1.4625639e-06 -330.53035 0 1636865 -330.53035 -330.53035 -9.192578e-09 3.2751512e-08 -2.1702475e-08 -3.8626771e-08 -330.53035 0 Loop time of 1.28311 on 1 procs for 841 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.529779912 -330.53035122 -330.53035122 Force two-norm initial, final = 0.278735 6.86976e-11 Force max component initial, final = 0.265407 4.78374e-11 Final line search alpha, max atom move = 1 4.78374e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0826 | 1.0826 | 1.0826 | 0.0 | 84.37 Neigh | 0.025757 | 0.025757 | 0.025757 | 0.0 | 2.01 Comm | 0.040043 | 0.040043 | 0.040043 | 0.0 | 3.12 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.08 Other | | 0.1335 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1636865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636865 -330.50037 -330.50037 97.568666 -225.45266 238.65376 279.5049 -330.50037 0 1636900 -330.50122 -330.50122 -29.815606 -63.135653 -22.744998 -3.5661656 -330.50122 0 1637000 -330.50127 -330.50127 0.0084548217 -0.0019569955 -0.026087856 0.053409317 -330.50127 0 1637100 -330.50127 -330.50127 0.12852839 0.035830048 0.20755032 0.14220479 -330.50127 0 1637200 -330.50127 -330.50127 0.12563043 0.15595724 0.026818004 0.19411605 -330.50127 0 1637300 -330.50127 -330.50127 -0.004667862 -0.018143749 -0.011122348 0.015262511 -330.50127 0 1637400 -330.50127 -330.50127 -0.0029942112 -0.011375028 -0.0029505771 0.0053429714 -330.50127 0 1637500 -330.50127 -330.50127 -0.0017796928 -0.0039456115 -0.0015145421 0.00012107512 -330.50127 0 1637600 -330.50127 -330.50127 -1.9829342e-07 6.746667e-05 -5.7963817e-05 -1.0097733e-05 -330.50127 0 1637666 -330.50127 -330.50127 -7.7186424e-07 -8.6199699e-07 -6.5918225e-07 -7.9441349e-07 -330.50127 0 Loop time of 1.23498 on 1 procs for 801 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 = -330.500369881 -330.501267619 -330.501267619 Force two-norm initial, final = 0.545142 3.29788e-09 Force max component initial, final = 0.346098 1.06781e-09 Final line search alpha, max atom move = 1 1.06781e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 85.24 Neigh | 0.020337 | 0.020337 | 0.020337 | 0.0 | 1.65 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 2.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.07 Other | | 0.1262 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1637666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637666 -330.46322 -330.46322 123.31431 -211.31612 228.13177 353.12727 -330.46322 0 1637700 -330.46444 -330.46444 -9.8038307 -23.373454 -5.5051441 -0.53289436 -330.46444 0 1637800 -330.46449 -330.46449 0.47397067 0.83712344 0.11270956 0.47207902 -330.46449 0 1637900 -330.46449 -330.46449 -0.080029952 -0.090274964 -0.072294271 -0.077520621 -330.46449 0 1638000 -330.46449 -330.46449 -0.0015790445 -0.0039692651 0.0042131394 -0.0049810078 -330.46449 0 1638074 -330.46449 -330.46449 -4.7650014e-05 1.5509737e-05 -0.00012391694 -3.4542844e-05 -330.46449 0 Loop time of 0.72071 on 1 procs for 408 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.463216716 -330.46448971 -330.46448971 Force two-norm initial, final = 0.598698 1.9631e-07 Force max component initial, final = 0.437292 1.53437e-07 Final line search alpha, max atom move = 1 1.53437e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61841 | 0.61841 | 0.61841 | 0.0 | 85.81 Neigh | 0.021379 | 0.021379 | 0.021379 | 0.0 | 2.97 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 2.18 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.06 Other | | 0.06463 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 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 : 1638074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638074 -330.42432 -330.42432 125.91433 -177.35779 198.49737 356.60342 -330.42432 0 1638100 -330.4255 -330.4255 -44.093415 -82.735664 -26.237755 -23.306828 -330.4255 0 1638200 -330.42556 -330.42556 0.03178071 0.70766256 -0.30578305 -0.30653737 -330.42556 0 1638300 -330.42556 -330.42556 -0.66158719 -0.14254627 -0.43608952 -1.4061258 -330.42556 0 1638400 -330.42556 -330.42556 -0.53788388 -0.33639397 -0.24165128 -1.0356064 -330.42556 0 1638500 -330.42556 -330.42556 0.053618197 0.13875428 0.014240722 0.0078595923 -330.42556 0 1638600 -330.42556 -330.42556 0.023437137 0.032808632 0.046392412 -0.0088896332 -330.42556 0 1638700 -330.42556 -330.42556 0.012505182 0.010122534 0.016776797 0.010616216 -330.42556 0 1638800 -330.42556 -330.42556 0.00049493766 -0.0011281441 0.012179117 -0.0095661601 -330.42556 0 1638900 -330.42556 -330.42556 3.8119991e-09 1.7051365e-06 -1.6973665e-06 3.6659954e-09 -330.42556 0 1639000 -330.42556 -330.42556 2.3363583e-09 -5.1118614e-09 4.2394694e-09 7.881467e-09 -330.42556 0 1639010 -330.42556 -330.42556 9.5204668e-09 9.4998612e-09 5.9150079e-09 1.3146531e-08 -330.42556 0 Loop time of 1.23007 on 1 procs for 936 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 = -330.42432473 -330.425561842 -330.425561842 Force two-norm initial, final = 0.568306 2.44558e-11 Force max component initial, final = 0.441636 1.62794e-11 Final line search alpha, max atom move = 1 1.62794e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 83.18 Neigh | 0.035136 | 0.035136 | 0.035136 | 0.0 | 2.86 Comm | 0.038761 | 0.038761 | 0.038761 | 0.0 | 3.15 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.09 Other | | 0.1317 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1639010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639010 -330.38831 -330.38831 119.13973 -116.41502 159.4049 314.42932 -330.38831 0 1639100 -330.38926 -330.38926 -4.0384868 -9.210085 0.088088222 -2.9934635 -330.38926 0 1639200 -330.38926 -330.38926 0.23018299 0.13185719 0.39610803 0.16258373 -330.38926 0 1639264 -330.38926 -330.38926 0.057747484 0.034540079 0.05834103 0.080361344 -330.38926 0 Loop time of 0.439003 on 1 procs for 254 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 = -330.388313632 -330.389263209 -330.389263209 Force two-norm initial, final = 0.476067 0.000133775 Force max component initial, final = 0.38944 9.95241e-05 Final line search alpha, max atom move = 1 9.95241e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35337 | 0.35337 | 0.35337 | 0.0 | 80.49 Neigh | 0.033575 | 0.033575 | 0.033575 | 0.0 | 7.65 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 4.41 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.06 Other | | 0.0324 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639264 -330.35904 -330.35904 107.04876 -37.255147 115.76938 242.63206 -330.35904 0 1639300 -330.3596 -330.3596 2.955537 3.4226057 1.8466269 3.5973785 -330.3596 0 1639400 -330.35962 -330.35962 -0.35601461 -0.330851 -0.33859894 -0.39859389 -330.35962 0 1639500 -330.35962 -330.35962 -0.23432311 -0.23674602 -0.29396639 -0.17225693 -330.35962 0 1639600 -330.35962 -330.35962 -0.13969715 -0.10104068 -0.29795226 -0.020098507 -330.35962 0 1639700 -330.35962 -330.35962 0.0051225987 -0.040539748 -0.082270052 0.1381776 -330.35962 0 1639774 -330.35962 -330.35962 0.0010613827 0.0042728798 -0.00099369571 -9.5035894e-05 -330.35962 0 Loop time of 0.629795 on 1 procs for 510 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 = -330.359043836 -330.359623868 -330.359623868 Force two-norm initial, final = 0.350014 5.59094e-06 Force max component initial, final = 0.300541 5.29347e-06 Final line search alpha, max atom move = 1 5.29347e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52399 | 0.52399 | 0.52399 | 0.0 | 83.20 Neigh | 0.028636 | 0.028636 | 0.028636 | 0.0 | 4.55 Comm | 0.028289 | 0.028289 | 0.028289 | 0.0 | 4.49 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.08 Other | | 0.04829 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1639774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639774 -330.3394 -330.3394 76.027718 16.304593 67.075947 144.70261 -330.3394 0 1639800 -330.33962 -330.33962 9.0657754 -8.3405472 13.46067 22.077203 -330.33962 0 1639900 -330.33963 -330.33963 0.47719508 1.8193083 0.57893875 -0.96666177 -330.33963 0 1640000 -330.33963 -330.33963 0.32929436 0.79116921 -0.59071272 0.7874266 -330.33963 0 1640100 -330.33963 -330.33963 0.16823942 0.33450411 0.50527144 -0.33505729 -330.33963 0 1640200 -330.33963 -330.33963 0.00077038563 0.0090481297 -0.014867674 0.0081307014 -330.33963 0 1640300 -330.33963 -330.33963 -0.00013416613 -0.003664018 0.002199931 0.0010615886 -330.33963 0 1640349 -330.33963 -330.33963 -3.2389075e-06 0.0001758414 -4.469315e-05 -0.00014086497 -330.33963 0 Loop time of 0.418782 on 1 procs for 575 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 = -330.339397538 -330.339632074 -330.339632074 Force two-norm initial, final = 0.208262 3.31907e-07 Force max component initial, final = 0.179254 2.1784e-07 Final line search alpha, max atom move = 1 2.1784e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35827 | 0.35827 | 0.35827 | 0.0 | 85.55 Neigh | 0.010092 | 0.010092 | 0.010092 | 0.0 | 2.41 Comm | 0.012231 | 0.012231 | 0.012231 | 0.0 | 2.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.11 Other | | 0.03762 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 1640349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640349 -330.33078 -330.33078 15.725971 9.6386353 13.088034 24.451245 -330.33078 0 1640400 -330.33081 -330.33081 0.34725325 0.25174104 0.4334894 0.35652932 -330.33081 0 1640500 -330.33081 -330.33081 0.34031935 0.35456314 0.65339418 0.013000733 -330.33081 0 1640600 -330.33081 -330.33081 0.24325878 0.38378186 0.10750976 0.23848472 -330.33081 0 1640700 -330.33081 -330.33081 0.16750262 0.17849679 0.16309512 0.16091595 -330.33081 0 1640800 -330.33081 -330.33081 0.065734475 -0.12763502 0.058786106 0.26605234 -330.33081 0 1640900 -330.33081 -330.33081 0.054358117 0.062726522 0.036912885 0.063434943 -330.33081 0 1641000 -330.33081 -330.33081 0.014483349 0.0092556434 0.014920515 0.019273887 -330.33081 0 1641100 -330.33081 -330.33081 -0.0048084002 -0.0038413073 -0.0080758719 -0.0025080214 -330.33081 0 1641200 -330.33081 -330.33081 -0.0025839524 -0.0030551273 -0.0026233381 -0.0020733919 -330.33081 0 1641300 -330.33081 -330.33081 -1.5281396e-05 -2.0814152e-05 -1.5930297e-05 -9.0997373e-06 -330.33081 0 1641349 -330.33081 -330.33081 4.1576784e-08 -5.2217305e-06 -1.3818606e-06 6.7283214e-06 -330.33081 0 Loop time of 0.842562 on 1 procs for 1000 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 = -330.330782858 -330.33081083 -330.33081083 Force two-norm initial, final = 0.042739 1.10253e-08 Force max component initial, final = 0.0302915 8.33547e-09 Final line search alpha, max atom move = 1 8.33547e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74355 | 0.74355 | 0.74355 | 0.0 | 88.25 Neigh | 0.0052383 | 0.0052383 | 0.0052383 | 0.0 | 0.62 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 2.64 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.11 Other | | 0.0704 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641349 -330.33348 -330.33348 -57.569968 -27.599389 -42.365222 -102.74529 -330.33348 0 1641400 -330.33355 -330.33355 -0.40681551 -0.98118137 -0.18212319 -0.057141974 -330.33355 0 1641500 -330.33355 -330.33355 -0.034582138 0.22880487 0.42720185 -0.75975314 -330.33355 0 1641600 -330.33355 -330.33355 -0.0068449651 -0.007567024 -0.0065494559 -0.0064184153 -330.33355 0 1641690 -330.33355 -330.33355 -0.00053265188 0.00084725091 0.00022538732 -0.0026705939 -330.33355 0 Loop time of 0.248282 on 1 procs for 341 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 = -330.333476246 -330.333551964 -330.333551964 Force two-norm initial, final = 0.145142 3.50337e-06 Force max component initial, final = 0.127288 3.30851e-06 Final line search alpha, max atom move = 1 3.30851e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21114 | 0.21114 | 0.21114 | 0.0 | 85.04 Neigh | 0.0070794 | 0.0070794 | 0.0070794 | 0.0 | 2.85 Comm | 0.0072069 | 0.0072069 | 0.0072069 | 0.0 | 2.90 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.11 Other | | 0.02254 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1641690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641690 -330.34719 -330.34719 -114.60354 -32.382085 -93.756107 -217.67243 -330.34719 0 1641700 -330.34746 -330.34746 9.2889744 -12.795808 55.120591 -14.457859 -330.34746 0 1641800 -330.34755 -330.34755 -1.0310162 1.4363938 -2.4984057 -2.0310367 -330.34755 0 1641900 -330.34756 -330.34756 1.1493046 1.0798117 1.866819 0.501283 -330.34756 0 1642000 -330.34756 -330.34756 -0.51508598 -0.71182855 -0.58187409 -0.2515553 -330.34756 0 1642100 -330.34756 -330.34756 -0.061273063 0.096354016 -0.014785966 -0.26538724 -330.34756 0 1642200 -330.34756 -330.34756 0.041632692 0.045020808 0.027904257 0.051973012 -330.34756 0 1642300 -330.34756 -330.34756 -0.0010605935 4.0047302e-05 -0.00087414763 -0.0023476801 -330.34756 0 1642400 -330.34756 -330.34756 2.1325951e-06 0.0001119627 -8.0024494e-05 -2.5540417e-05 -330.34756 0 1642427 -330.34756 -330.34756 9.8057485e-07 8.4967633e-07 8.5380893e-07 1.2382393e-06 -330.34756 0 Loop time of 0.803274 on 1 procs for 737 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347191051 -330.347556155 -330.347556155 Force two-norm initial, final = 0.304454 4.62081e-08 Force max component initial, final = 0.269654 1.57377e-08 Final line search alpha, max atom move = 1 1.57377e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69392 | 0.69392 | 0.69392 | 0.0 | 86.39 Neigh | 0.01414 | 0.01414 | 0.01414 | 0.0 | 1.76 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 2.07 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.08 Other | | 0.07776 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1642427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642427 -330.37065 -330.37065 -143.46912 19.159346 -138.58879 -310.97793 -330.37065 0 1642500 -330.37141 -330.37141 9.4289994 22.252153 14.54444 -8.5095951 -330.37141 0 1642600 -330.37143 -330.37143 -0.73845211 -1.8907867 -0.84611766 0.52154799 -330.37143 0 1642700 -330.37143 -330.37143 -0.18245082 0.96128108 -1.1414218 -0.3672117 -330.37143 0 1642800 -330.37143 -330.37143 -0.43216374 -0.6127425 -0.42544281 -0.25830591 -330.37143 0 1642900 -330.37143 -330.37143 -0.022418488 0.017150165 -0.065024468 -0.019381161 -330.37143 0 1643000 -330.37143 -330.37143 -0.0058802976 -0.013141175 -0.017395247 0.012895529 -330.37143 0 1643100 -330.37143 -330.37143 -0.0030659818 -0.0016608888 -0.0088803837 0.001343327 -330.37143 0 1643200 -330.37143 -330.37143 1.3643407e-05 -2.3804117e-06 -8.9258019e-06 5.2236436e-05 -330.37143 0 1643300 -330.37143 -330.37143 -1.0827562e-07 5.104245e-08 1.349912e-07 -5.1086052e-07 -330.37143 0 1643400 -330.37143 -330.37143 -5.1253149e-08 -2.1429399e-08 -7.5691528e-08 -5.6638519e-08 -330.37143 0 1643416 -330.37143 -330.37143 -1.4785427e-09 -9.3756131e-10 5.3155142e-10 -4.0296183e-09 -330.37143 0 Loop time of 1.68221 on 1 procs for 989 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 = -330.370647452 -330.371427682 -330.371427682 Force two-norm initial, final = 0.434443 9.12376e-12 Force max component initial, final = 0.385203 4.99166e-12 Final line search alpha, max atom move = 1 4.99166e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 86.57 Neigh | 0.049759 | 0.049759 | 0.049759 | 0.0 | 2.96 Comm | 0.053568 | 0.053568 | 0.053568 | 0.0 | 3.18 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.06 Other | | 0.1215 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1643416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643416 -330.40128 -330.40128 -157.66533 90.181858 -178.63739 -384.54048 -330.40128 0 1643500 -330.40249 -330.40249 -17.900209 -20.186891 -24.07646 -9.4372761 -330.40249 0 1643600 -330.40251 -330.40251 -0.38832794 0.65526 -1.0742487 -0.74599511 -330.40251 0 1643700 -330.40251 -330.40251 -0.64646818 -1.2666171 -0.4758785 -0.19690893 -330.40251 0 1643800 -330.40251 -330.40251 0.11739642 -0.1257197 0.2528341 0.22507487 -330.40251 0 1643900 -330.40251 -330.40251 0.11574373 0.20726664 -0.062483148 0.20244769 -330.40251 0 1644000 -330.40251 -330.40251 0.015702439 0.02838345 0.00069423863 0.018029628 -330.40251 0 1644100 -330.40251 -330.40251 0.040794411 0.017797484 0.1269273 -0.022341548 -330.40251 0 1644200 -330.40251 -330.40251 -0.014057882 0.0033601517 -0.099396886 0.053863089 -330.40251 0 1644300 -330.40251 -330.40251 -0.036529018 -0.027802627 -0.041387098 -0.040397328 -330.40251 0 1644378 -330.40251 -330.40251 -0.023854146 -0.016039178 -0.029463958 -0.026059301 -330.40251 0 Loop time of 1.27257 on 1 procs for 962 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 = -330.401277266 -330.402512303 -330.402512303 Force two-norm initial, final = 0.551242 5.30536e-05 Force max component initial, final = 0.476264 3.64894e-05 Final line search alpha, max atom move = 1 3.64894e-05 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 83.96 Neigh | 0.054689 | 0.054689 | 0.054689 | 0.0 | 4.30 Comm | 0.034235 | 0.034235 | 0.034235 | 0.0 | 2.69 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.07 Other | | 0.1142 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644378 -330.43571 -330.43571 -169.10647 142.21222 -215.08457 -434.44704 -330.43571 0 1644400 -330.43715 -330.43715 -5.8430381 -6.2481813 -11.569364 0.28843109 -330.43715 0 1644500 -330.43734 -330.43734 4.6726682 1.4501508 4.7974014 7.7704525 -330.43734 0 1644600 -330.43734 -330.43734 0.26307923 0.20910263 0.21349451 0.36664056 -330.43734 0 1644700 -330.43734 -330.43734 0.060730112 -0.0032409937 -0.17641496 0.36184629 -330.43734 0 1644733 -330.43734 -330.43734 -0.024085592 -0.02105847 -0.026252592 -0.024945713 -330.43734 0 Loop time of 0.327984 on 1 procs for 355 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 = -330.435713312 -330.437343379 -330.437343379 Force two-norm initial, final = 0.640889 7.06892e-05 Force max component initial, final = 0.538002 3.25089e-05 Final line search alpha, max atom move = 1 3.25089e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25137 | 0.25137 | 0.25137 | 0.0 | 76.64 Neigh | 0.038912 | 0.038912 | 0.038912 | 0.0 | 11.86 Comm | 0.010555 | 0.010555 | 0.010555 | 0.0 | 3.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.10 Other | | 0.02672 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 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 : 1644733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644733 -330.46986 -330.46986 -169.12362 174.46515 -244.23318 -437.60283 -330.46986 0 1644800 -330.47153 -330.47153 10.550457 6.8608185 23.109665 1.6808878 -330.47153 0 1644900 -330.4716 -330.4716 1.6141984 1.6516958 4.1004118 -0.9095124 -330.4716 0 1645000 -330.4716 -330.4716 0.38712672 1.3170379 -0.57803342 0.42237571 -330.4716 0 1645100 -330.4716 -330.4716 0.098155934 -0.33230846 0.80376978 -0.17699352 -330.4716 0 1645200 -330.4716 -330.4716 0.00564929 -0.0092774324 0.035002684 -0.0087773813 -330.4716 0 1645300 -330.4716 -330.4716 0.00024030031 -0.0015506815 -0.00088361352 0.003155196 -330.4716 0 1645331 -330.4716 -330.4716 -0.0024295744 -0.00095303097 -0.0031782694 -0.0031574228 -330.4716 0 Loop time of 0.59211 on 1 procs for 598 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 = -330.469858405 -330.471596962 -330.471596962 Force two-norm initial, final = 0.671438 1.00177e-05 Force max component initial, final = 0.541829 3.93527e-06 Final line search alpha, max atom move = 1 3.93527e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51517 | 0.51517 | 0.51517 | 0.0 | 87.01 Neigh | 0.01984 | 0.01984 | 0.01984 | 0.0 | 3.35 Comm | 0.014183 | 0.014183 | 0.014183 | 0.0 | 2.40 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.04227 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1645331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645331 -330.49818 -330.49818 -139.56398 200.13948 -258.87757 -359.95385 -330.49818 0 1645400 -330.49945 -330.49945 -1.843005 -9.5582747 7.2786269 -3.2493673 -330.49945 0 1645500 -330.49948 -330.49948 -0.79588459 -1.3512739 -0.16170568 -0.8746742 -330.49948 0 1645600 -330.49948 -330.49948 -0.57217143 -1.3722301 0.022830342 -0.3671145 -330.49948 0 1645700 -330.49948 -330.49948 0.085586416 0.1326167 -0.4416396 0.56578215 -330.49948 0 1645800 -330.49948 -330.49948 -0.00010989543 0.00087227106 0.0042519123 -0.0054538696 -330.49948 0 1645835 -330.49948 -330.49948 0.0010139027 -0.0052281838 0.0090307027 -0.00076081071 -330.49948 0 Loop time of 0.538456 on 1 procs for 504 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 = -330.498180816 -330.499482035 -330.499482035 Force two-norm initial, final = 0.612971 1.42839e-05 Force max component initial, final = 0.445617 1.11808e-05 Final line search alpha, max atom move = 1 1.11808e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39307 | 0.39307 | 0.39307 | 0.0 | 73.00 Neigh | 0.036407 | 0.036407 | 0.036407 | 0.0 | 6.76 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 5.13 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.08079 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1645835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645835 -330.51346 -330.51346 -70.771889 224.05625 -253.02002 -183.3519 -330.51346 0 1645900 -330.51392 -330.51392 -10.170571 -27.532917 7.9328292 -10.911626 -330.51392 0 1646000 -330.51394 -330.51394 -1.9479179 -4.0847441 0.59525619 -2.3542657 -330.51394 0 1646100 -330.51394 -330.51394 -0.57376539 1.6231946 -1.2631617 -2.0813291 -330.51394 0 1646200 -330.51394 -330.51394 -0.21180131 -1.1366145 -2.4438165 2.9450271 -330.51394 0 1646300 -330.51394 -330.51394 -0.052065405 0.0069358427 0.11336535 -0.2764974 -330.51394 0 1646357 -330.51394 -330.51394 -2.5728801e-05 -0.0089694557 0.0060634611 0.0028288082 -330.51394 0 Loop time of 0.560787 on 1 procs for 522 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 = -330.513462788 -330.513943536 -330.513943536 Force two-norm initial, final = 0.480038 1.39882e-05 Force max component initial, final = 0.313192 1.10976e-05 Final line search alpha, max atom move = 1 1.10976e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45122 | 0.45122 | 0.45122 | 0.0 | 80.46 Neigh | 0.026384 | 0.026384 | 0.026384 | 0.0 | 4.70 Comm | 0.041132 | 0.041132 | 0.041132 | 0.0 | 7.33 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.04145 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 71 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 : 1646357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646357 -330.50847 -330.50847 22.342182 239.40013 -232.02402 59.650436 -330.50847 0 1646400 -330.50864 -330.50864 -30.643675 -34.766704 -30.644402 -26.519918 -330.50864 0 1646500 -330.50865 -330.50865 1.1285314 1.8404699 1.7502672 -0.20514278 -330.50865 0 1646600 -330.50865 -330.50865 0.62094029 1.154257 0.9495564 -0.24099253 -330.50865 0 1646700 -330.50865 -330.50865 0.47181394 0.34329557 0.022235724 1.0499105 -330.50865 0 1646800 -330.50865 -330.50865 0.80401788 0.33484432 1.3024094 0.77479992 -330.50865 0 1646900 -330.50865 -330.50865 0.28031211 0.34637696 0.13959557 0.35496381 -330.50865 0 1647000 -330.50865 -330.50865 0.11753653 -0.13755822 0.35279193 0.13737588 -330.50865 0 1647100 -330.50865 -330.50865 0.13093842 0.18939568 0.16555832 0.037861241 -330.50865 0 1647200 -330.50865 -330.50865 0.002448269 0.0014342341 0.0022775599 0.003633013 -330.50865 0 1647300 -330.50865 -330.50865 1.608284e-06 2.9392883e-06 1.5581216e-05 -1.3695652e-05 -330.50865 0 1647400 -330.50865 -330.50865 -4.6498155e-08 -4.676442e-08 -5.4876847e-08 -3.7853197e-08 -330.50865 0 1647431 -330.50865 -330.50865 -1.665324e-08 -1.4914862e-08 -1.188972e-08 -2.3155137e-08 -330.50865 0 Loop time of 0.90624 on 1 procs for 1074 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 = -330.508466498 -330.508650665 -330.508650665 Force two-norm initial, final = 0.420254 5.01763e-11 Force max component initial, final = 0.296312 2.8659e-11 Final line search alpha, max atom move = 1 2.8659e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78668 | 0.78668 | 0.78668 | 0.0 | 86.81 Neigh | 0.0054743 | 0.0054743 | 0.0054743 | 0.0 | 0.60 Comm | 0.0388 | 0.0388 | 0.0388 | 0.0 | 4.28 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.10 Other | | 0.07419 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1647431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647431 -330.47694 -330.47694 188.32631 295.76719 -204.60198 473.81373 -330.47694 0 1647500 -330.47896 -330.47896 4.2705827 4.5214532 4.5917346 3.6985604 -330.47896 0 1647600 -330.47901 -330.47901 -1.4126077 0.20357527 -3.2616132 -1.1797853 -330.47901 0 1647700 -330.47901 -330.47901 -0.26446708 0.62710978 -1.8440228 0.42351175 -330.47901 0 1647800 -330.47901 -330.47901 -0.08211237 -0.082653449 -0.29950693 0.13582327 -330.47901 0 1647900 -330.47901 -330.47901 -0.078300417 -0.13657685 0.010816649 -0.10914105 -330.47901 0 1648000 -330.47901 -330.47901 -0.097628317 -0.088874132 -0.088676477 -0.11533434 -330.47901 0 1648005 -330.47901 -330.47901 0.036688061 -0.0043930316 0.058327802 0.056129412 -330.47901 0 Loop time of 0.84756 on 1 procs for 574 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.476943988 -330.479010616 -330.479010616 Force two-norm initial, final = 0.755063 0.000103434 Force max component initial, final = 0.586465 7.22325e-05 Final line search alpha, max atom move = 1 7.22325e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68639 | 0.68639 | 0.68639 | 0.0 | 80.98 Neigh | 0.04608 | 0.04608 | 0.04608 | 0.0 | 5.44 Comm | 0.030298 | 0.030298 | 0.030298 | 0.0 | 3.57 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.06 Other | | 0.08415 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648005 -330.41538 -330.41538 396.90726 349.89779 -164.77576 1005.5997 -330.41538 0 1648100 -330.42276 -330.42276 -2.6541321 -1.7645708 -2.7559144 -3.4419112 -330.42276 0 1648200 -330.42281 -330.42281 0.90334604 0.83450141 0.83899495 1.0365418 -330.42281 0 1648300 -330.42281 -330.42281 -0.01450546 0.46067494 0.067441426 -0.57163275 -330.42281 0 1648400 -330.42282 -330.42282 0.38405116 -0.00049859195 0.95894712 0.19370495 -330.42282 0 1648500 -330.42282 -330.42282 0.46835341 0.61112121 1.1992362 -0.40529719 -330.42282 0 1648600 -330.42282 -330.42282 0.14966117 0.46068312 -0.17480079 0.16310118 -330.42282 0 1648700 -330.42282 -330.42282 0.10766745 -0.0047181545 0.17773747 0.14998302 -330.42282 0 1648800 -330.42282 -330.42282 -0.0083990343 0.14010667 -0.016543347 -0.14876042 -330.42282 0 1648900 -330.42282 -330.42282 -0.026960026 -0.025682663 -0.032835363 -0.022362053 -330.42282 0 1649000 -330.42282 -330.42282 -0.0026942995 -0.0046350079 -0.003240379 -0.00020751174 -330.42282 0 1649100 -330.42282 -330.42282 -0.00080037955 -0.00066596354 -0.00052115966 -0.0012140154 -330.42282 0 1649200 -330.42282 -330.42282 2.1748223e-06 1.2829604e-06 2.9040223e-06 2.3374841e-06 -330.42282 0 1649244 -330.42282 -330.42282 -1.725387e-08 -1.5904947e-08 -1.0016051e-08 -2.5840611e-08 -330.42282 0 Loop time of 1.05181 on 1 procs for 1239 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 = -330.415377616 -330.422815449 -330.422815449 Force two-norm initial, final = 1.37831 5.95934e-11 Force max component initial, final = 1.24487 3.19798e-11 Final line search alpha, max atom move = 1 3.19798e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9013 | 0.9013 | 0.9013 | 0.0 | 85.69 Neigh | 0.037673 | 0.037673 | 0.037673 | 0.0 | 3.58 Comm | 0.028025 | 0.028025 | 0.028025 | 0.0 | 2.66 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.10 Other | | 0.08357 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 1649244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649244 -330.33277 -330.33277 496.29718 297.91598 -118.39794 1309.3735 -330.33277 0 1649300 -330.34433 -330.34433 2.5212912 -0.40182658 -0.10949461 8.0751947 -330.34433 0 1649400 -330.34453 -330.34453 -1.2309394 -1.1774481 -2.5900293 0.074659075 -330.34453 0 1649500 -330.34453 -330.34453 -0.27830246 0.066284045 -0.28220518 -0.61898624 -330.34453 0 1649600 -330.34453 -330.34453 -0.0043346791 -0.06216784 -0.11512709 0.16429089 -330.34453 0 1649700 -330.34453 -330.34453 0.00025408576 -0.0050527372 0.0062533454 -0.00043835095 -330.34453 0 1649800 -330.34453 -330.34453 -2.2727256e-05 -2.6320531e-05 -2.0067334e-05 -2.1793902e-05 -330.34453 0 1649900 -330.34453 -330.34453 2.6886462e-09 -3.0279091e-07 1.0820367e-07 2.0265317e-07 -330.34453 0 1650000 -330.34453 -330.34453 -1.0019797e-08 3.4120963e-08 -6.8759894e-08 4.5795396e-09 -330.34453 0 1650071 -330.34453 -330.34453 -4.206114e-08 -5.1135844e-08 -4.5014299e-08 -3.0033276e-08 -330.34453 0 Loop time of 0.780502 on 1 procs for 827 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 = -330.332769794 -330.344527663 -330.344527663 Force two-norm initial, final = 1.72998 9.28339e-11 Force max component initial, final = 1.62138 6.33489e-11 Final line search alpha, max atom move = 1 6.33489e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65848 | 0.65848 | 0.65848 | 0.0 | 84.37 Neigh | 0.032608 | 0.032608 | 0.032608 | 0.0 | 4.18 Comm | 0.031857 | 0.031857 | 0.031857 | 0.0 | 4.08 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.09 Other | | 0.05669 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 91 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 : 1650071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650071 -330.23801 -330.23801 529.66328 212.22554 -73.109286 1449.8736 -330.23801 0 1650100 -330.25125 -330.25125 -7.0390223 -0.19231714 -35.857028 14.932278 -330.25125 0 1650200 -330.25188 -330.25188 3.4064946 -8.8890481 20.190353 -1.081821 -330.25188 0 1650300 -330.2519 -330.2519 0.011725893 -0.052935258 0.13022507 -0.042112133 -330.2519 0 1650400 -330.2519 -330.2519 -0.25478818 -0.20932904 -0.30212704 -0.25290845 -330.2519 0 1650500 -330.2519 -330.2519 0.10649722 0.15755776 0.0093455832 0.15258832 -330.2519 0 1650600 -330.2519 -330.2519 0.0373345 0.030492851 0.04041313 0.041097518 -330.2519 0 1650700 -330.2519 -330.2519 0.0014665847 0.008486838 0.0020085147 -0.0060955987 -330.2519 0 1650779 -330.2519 -330.2519 -0.000200485 0.0015953865 -0.0026413812 0.00044453969 -330.2519 0 Loop time of 0.570096 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 = -330.238013557 -330.25190231 -330.25190231 Force two-norm initial, final = 1.88604 7.85314e-06 Force max component initial, final = 1.79597 3.27355e-06 Final line search alpha, max atom move = 1 3.27355e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46983 | 0.46983 | 0.46983 | 0.0 | 82.41 Neigh | 0.030383 | 0.030383 | 0.030383 | 0.0 | 5.33 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 3.09 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05148 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1650779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650779 -330.1384 -330.1384 537.41145 140.89935 -30.1576 1501.4926 -330.1384 0 1650800 -330.15185 -330.15185 -59.955723 3.6630902 13.626193 -197.15645 -330.15185 0 1650900 -330.1528 -330.1528 2.0850207 25.091211 -4.1369466 -14.699202 -330.1528 0 1651000 -330.15282 -330.15282 -0.58127819 0.64493113 -0.018761083 -2.3700046 -330.15282 0 1651100 -330.15282 -330.15282 -0.20914791 0.004781909 -0.4944706 -0.13775502 -330.15282 0 1651200 -330.15282 -330.15282 0.096650822 0.21600127 0.13344165 -0.059490455 -330.15282 0 1651300 -330.15282 -330.15282 1.408901e-05 -0.00019280585 0.00012707508 0.0001079978 -330.15282 0 1651400 -330.15282 -330.15282 2.1416751e-05 3.0915058e-05 5.0317338e-05 -1.6982143e-05 -330.15282 0 1651500 -330.15282 -330.15282 -1.2828685e-07 -3.0072822e-07 -6.8357607e-09 -7.7296576e-08 -330.15282 0 1651600 -330.15282 -330.15282 2.1934277e-09 -7.6212111e-09 1.3150513e-08 1.050981e-09 -330.15282 0 1651661 -330.15282 -330.15282 -1.4578297e-08 -1.5987688e-08 -2.5743366e-08 -2.0038381e-09 -330.15282 0 Loop time of 1.00453 on 1 procs for 882 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 = -330.138402536 -330.152816518 -330.152816518 Force two-norm initial, final = 1.93996 3.7715e-11 Force max component initial, final = 1.8606 3.19145e-11 Final line search alpha, max atom move = 1 3.19145e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82155 | 0.82155 | 0.82155 | 0.0 | 81.78 Neigh | 0.026692 | 0.026692 | 0.026692 | 0.0 | 2.66 Comm | 0.048357 | 0.048357 | 0.048357 | 0.0 | 4.81 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.08 Other | | 0.1069 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1651661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651661 -330.04053 -330.04053 531.90069 95.372325 6.7569024 1493.5728 -330.04053 0 1651700 -330.0538 -330.0538 -33.050526 -1.6507269 -47.523705 -49.977145 -330.0538 0 1651800 -330.0543 -330.0543 3.1982702 3.3034911 1.7989158 4.4924038 -330.0543 0 1651900 -330.05431 -330.05431 0.1190658 0.74294943 0.50781975 -0.89357179 -330.05431 0 1652000 -330.05431 -330.05431 -0.24189932 -1.0867858 0.5574648 -0.196377 -330.05431 0 1652100 -330.05431 -330.05431 0.042299804 0.028261053 -0.021823631 0.12046199 -330.05431 0 1652200 -330.05431 -330.05431 0.0014676131 0.0028912373 0.00060323063 0.00090837142 -330.05431 0 1652300 -330.05431 -330.05431 4.8156654e-05 0.00014333233 -1.6307582e-05 1.7445216e-05 -330.05431 0 1652400 -330.05431 -330.05431 2.3055011e-05 2.7333351e-05 2.8998347e-05 1.2833336e-05 -330.05431 0 1652431 -330.05431 -330.05431 -9.3442018e-09 1.6855366e-07 -1.3626114e-07 -6.0325116e-08 -330.05431 0 Loop time of 0.612688 on 1 procs for 770 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 = -330.040530364 -330.054306987 -330.054306987 Force two-norm initial, final = 1.92413 5.82863e-10 Force max component initial, final = 1.8515 2.09078e-10 Final line search alpha, max atom move = 1 2.09078e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50687 | 0.50687 | 0.50687 | 0.0 | 82.73 Neigh | 0.030931 | 0.030931 | 0.030931 | 0.0 | 5.05 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 3.06 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.12 Other | | 0.0553 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1652431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652431 -329.94939 -329.94939 506.87407 60.45322 29.869618 1430.2994 -329.94939 0 1652500 -329.96144 -329.96144 -11.673634 -33.887236 34.252643 -35.38631 -329.96144 0 1652600 -329.96161 -329.96161 -4.4750362 -8.2062812 -5.436588 0.2177606 -329.96161 0 1652700 -329.96161 -329.96161 -2.0056682 -0.27638294 -2.5203086 -3.2203132 -329.96161 0 1652800 -329.96161 -329.96161 -0.83629831 -0.85666156 -0.73583194 -0.91640144 -329.96161 0 1652900 -329.96161 -329.96161 -0.043415176 -0.025485166 -0.04258676 -0.0621736 -329.96161 0 1653000 -329.96161 -329.96161 -0.029374523 -0.034353458 -0.059047546 0.0052774348 -329.96161 0 1653100 -329.96161 -329.96161 -0.004485446 -0.0076439888 0.00054892484 -0.0063612739 -329.96161 0 1653200 -329.96161 -329.96161 2.9586313e-05 3.9430838e-05 1.9542591e-05 2.9785511e-05 -329.96161 0 1653300 -329.96161 -329.96161 -3.3139332e-08 -3.4939827e-08 -4.8824784e-08 -1.5653386e-08 -329.96161 0 1653346 -329.96161 -329.96161 -1.2133107e-09 -2.4553826e-09 2.031051e-09 -3.2156005e-09 -329.96161 0 Loop time of 0.933017 on 1 procs for 915 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 = -329.949388633 -329.961612821 -329.961612821 Force two-norm initial, final = 1.8398 1.09429e-11 Force max component initial, final = 1.77377 3.98707e-12 Final line search alpha, max atom move = 1 3.98707e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81183 | 0.81183 | 0.81183 | 0.0 | 87.01 Neigh | 0.033377 | 0.033377 | 0.033377 | 0.0 | 3.58 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 2.34 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.09 Other | | 0.06496 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1653346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653346 -329.86746 -329.86746 458.04569 20.288798 36.710936 1317.1373 -329.86746 0 1653400 -329.87739 -329.87739 9.6161951 53.690533 -5.5294867 -19.312461 -329.87739 0 1653500 -329.87755 -329.87755 -4.7788137 -0.37515071 -13.059061 -0.90222971 -329.87755 0 1653600 -329.87755 -329.87755 -1.9643771 -0.22030824 -0.69291413 -4.9799089 -329.87755 0 1653700 -329.87755 -329.87755 -0.78703118 0.68285184 -1.2872669 -1.7566785 -329.87755 0 1653800 -329.87755 -329.87755 -0.59708563 -0.74935623 -0.79958161 -0.24231905 -329.87755 0 1653900 -329.87755 -329.87755 -0.38014268 -0.40725306 -0.64056499 -0.09260998 -329.87755 0 1654000 -329.87755 -329.87755 -0.069324877 -0.078716961 -0.047005606 -0.082252063 -329.87755 0 1654100 -329.87755 -329.87755 -0.11422949 -0.072150307 -0.13188556 -0.1386526 -329.87755 0 1654200 -329.87755 -329.87755 0.0017849415 0.0016546796 0.0016252056 0.0020749393 -329.87755 0 1654300 -329.87755 -329.87755 -4.2198022e-05 -5.9065543e-05 -6.4547295e-05 -2.981229e-06 -329.87755 0 1654400 -329.87755 -329.87755 1.5636833e-07 -6.9791789e-06 9.9014514e-06 -2.4531675e-06 -329.87755 0 1654500 -329.87755 -329.87755 8.3833001e-08 4.2950985e-08 1.355894e-07 7.2958614e-08 -329.87755 0 1654570 -329.87755 -329.87755 1.6371166e-08 1.5557386e-08 6.1531464e-09 2.7402968e-08 -329.87755 0 Loop time of 1.44579 on 1 procs for 1224 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 = -329.867463325 -329.877553737 -329.877553737 Force two-norm initial, final = 1.69239 4.0238e-11 Force max component initial, final = 1.63408 3.3992e-11 Final line search alpha, max atom move = 1 3.3992e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1827 | 1.1827 | 1.1827 | 0.0 | 81.80 Neigh | 0.073001 | 0.073001 | 0.073001 | 0.0 | 5.05 Comm | 0.033785 | 0.033785 | 0.033785 | 0.0 | 2.34 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.10 Other | | 0.1546 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654570 -329.7952 -329.7952 394.86059 -21.002185 34.574134 1171.0098 -329.7952 0 1654600 -329.80269 -329.80269 -3.0318469 0.86049265 -0.01626354 -9.9397699 -329.80269 0 1654700 -329.80301 -329.80301 0.4408088 6.8552081 -0.65762589 -4.8751558 -329.80301 0 1654800 -329.80302 -329.80302 0.067526852 -0.26372714 0.39050139 0.075806306 -329.80302 0 1654900 -329.80303 -329.80303 0.080473007 0.10431834 0.096476519 0.040624162 -329.80303 0 1655000 -329.80303 -329.80303 0.00017192969 -0.0014244074 -6.00288e-05 0.0020002253 -329.80303 0 1655100 -329.80303 -329.80303 0.0027233994 0.0015203837 0.0039700504 0.0026797639 -329.80303 0 1655200 -329.80303 -329.80303 -1.9475479e-07 1.9214751e-05 -1.6437207e-05 -3.3618078e-06 -329.80303 0 1655300 -329.80303 -329.80303 -4.3863034e-08 2.0621847e-07 -3.3230553e-07 -5.5020411e-09 -329.80303 0 1655400 -329.80303 -329.80303 -1.3687458e-08 -1.4412207e-08 -1.5624502e-08 -1.1025665e-08 -329.80303 0 1655413 -329.80303 -329.80303 -1.5192013e-08 -5.3189784e-09 -4.9867728e-08 9.6106669e-09 -329.80303 0 Loop time of 1.17311 on 1 procs for 843 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 = -329.795202246 -329.803025128 -329.803025128 Force two-norm initial, final = 1.5042 6.59876e-11 Force max component initial, final = 1.45333 6.19079e-11 Final line search alpha, max atom move = 1 6.19079e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99599 | 0.99599 | 0.99599 | 0.0 | 84.90 Neigh | 0.046191 | 0.046191 | 0.046191 | 0.0 | 3.94 Comm | 0.039717 | 0.039717 | 0.039717 | 0.0 | 3.39 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.08 Other | | 0.09006 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1655413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655413 -329.73238 -329.73238 330.66234 -49.507248 32.156137 1009.3381 -329.73238 0 1655500 -329.7381 -329.7381 -30.261745 -20.199612 -38.931155 -31.654468 -329.7381 0 1655600 -329.73813 -329.73813 -2.0701637 -2.0561142 -0.99626771 -3.1581091 -329.73813 0 1655700 -329.73813 -329.73813 -0.54646483 -0.3327532 -0.83294257 -0.47369872 -329.73813 0 1655800 -329.73813 -329.73813 0.00041879621 -0.0020196431 0.0010556001 0.0022204316 -329.73813 0 1655900 -329.73813 -329.73813 -3.2846333e-05 0.00040033442 0.0010227686 -0.001521642 -329.73813 0 1656000 -329.73813 -329.73813 -6.5266603e-06 -1.0309866e-05 -4.3643054e-06 -4.9058093e-06 -329.73813 0 1656100 -329.73813 -329.73813 -3.2738625e-07 7.0096482e-07 -1.9909424e-07 -1.4840293e-06 -329.73813 0 1656200 -329.73813 -329.73813 -1.2698221e-08 2.8147632e-08 -5.6790687e-09 -6.0563227e-08 -329.73813 0 1656244 -329.73813 -329.73813 6.6454406e-09 2.817533e-09 1.2840723e-08 4.2780663e-09 -329.73813 0 Loop time of 0.924587 on 1 procs for 831 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 = -329.732382557 -329.738128115 -329.738128115 Force two-norm initial, final = 1.29757 1.73125e-11 Force max component initial, final = 1.25308 1.59453e-11 Final line search alpha, max atom move = 1 1.59453e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.782 | 0.782 | 0.782 | 0.0 | 84.58 Neigh | 0.032215 | 0.032215 | 0.032215 | 0.0 | 3.48 Comm | 0.024228 | 0.024228 | 0.024228 | 0.0 | 2.62 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.10 Other | | 0.08502 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1656244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656244 -329.67895 -329.67895 271.16478 -59.659254 31.546195 841.60738 -329.67895 0 1656300 -329.68286 -329.68286 6.5344712 13.650806 4.4778304 1.4747776 -329.68286 0 1656400 -329.68292 -329.68292 8.0310332 9.8122576 4.6802854 9.6005565 -329.68292 0 1656500 -329.68293 -329.68293 -0.010795523 -0.046540934 -0.0011040241 0.015258388 -329.68293 0 1656600 -329.68293 -329.68293 0.0052187398 -0.014929499 -0.012920638 0.043506356 -329.68293 0 1656700 -329.68293 -329.68293 0.00010801428 -1.0016199e-05 0.00024671805 8.7340994e-05 -329.68293 0 1656800 -329.68293 -329.68293 -4.9479626e-07 -4.086841e-07 -6.4053571e-07 -4.3516899e-07 -329.68293 0 1656886 -329.68293 -329.68293 4.704173e-09 1.8852011e-08 6.1043755e-09 -1.0843867e-08 -329.68293 0 Loop time of 0.982575 on 1 procs for 642 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.67894583 -329.682925113 -329.682925113 Force two-norm initial, final = 1.08333 2.96528e-11 Force max component initial, final = 1.04513 2.34193e-11 Final line search alpha, max atom move = 1 2.34193e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81158 | 0.81158 | 0.81158 | 0.0 | 82.60 Neigh | 0.036119 | 0.036119 | 0.036119 | 0.0 | 3.68 Comm | 0.019959 | 0.019959 | 0.019959 | 0.0 | 2.03 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.08 Other | | 0.114 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1656886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656886 -329.6351 -329.6351 216.53502 -52.567911 30.140265 672.0327 -329.6351 0 1656900 -329.63736 -329.63736 23.440292 20.854753 8.1406215 41.325502 -329.63736 0 1657000 -329.63764 -329.63764 0.75055153 2.5991439 0.9445241 -1.2920134 -329.63764 0 1657100 -329.63764 -329.63764 0.23645825 0.49934282 -0.025779752 0.23581167 -329.63764 0 1657200 -329.63764 -329.63764 0.093792631 0.21127123 -0.026817068 0.09692373 -329.63764 0 1657300 -329.63764 -329.63764 -0.029453818 -0.060626558 -0.052214312 0.024479417 -329.63764 0 1657400 -329.63764 -329.63764 7.1921571e-05 0.0011940367 0.000436941 -0.001415213 -329.63764 0 1657500 -329.63764 -329.63764 4.0789314e-06 3.822062e-05 1.9765669e-06 -2.7960392e-05 -329.63764 0 1657527 -329.63764 -329.63764 -6.2037697e-09 -2.8960002e-06 3.8222879e-06 -9.4489899e-07 -329.63764 0 Loop time of 0.781202 on 1 procs for 641 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.635098086 -329.637644485 -329.637644485 Force two-norm initial, final = 0.865727 7.40214e-09 Force max component initial, final = 0.834738 4.7484e-09 Final line search alpha, max atom move = 1 4.7484e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62882 | 0.62882 | 0.62882 | 0.0 | 80.49 Neigh | 0.030003 | 0.030003 | 0.030003 | 0.0 | 3.84 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 2.50 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.10 Other | | 0.1019 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657527 -329.6013 -329.6013 166.86947 -28.801339 25.688619 503.72112 -329.6013 0 1657600 -329.60273 -329.60273 6.4873621 10.837374 2.8989687 5.7257433 -329.60273 0 1657700 -329.60275 -329.60275 -0.026783885 1.1178356 -2.2809755 1.0827882 -329.60275 0 1657800 -329.60275 -329.60275 -0.3319601 -0.96606764 0.13615635 -0.16596901 -329.60275 0 1657900 -329.60275 -329.60275 -0.50248676 -0.83443218 -0.3361212 -0.33690691 -329.60275 0 1658000 -329.60275 -329.60275 -0.03560154 -0.033884662 -0.039796064 -0.033123894 -329.60275 0 1658100 -329.60275 -329.60275 -0.0024204593 -0.00191977 -0.0034376868 -0.001903921 -329.60275 0 1658200 -329.60275 -329.60275 -0.0054159842 -0.007010988 -0.0029161267 -0.0063208378 -329.60275 0 1658300 -329.60275 -329.60275 1.2787583e-06 -5.981085e-06 -7.7149478e-07 1.0588855e-05 -329.60275 0 1658392 -329.60275 -329.60275 -7.7824804e-09 -2.545779e-08 1.8703018e-10 1.9233182e-09 -329.60275 0 Loop time of 1.17761 on 1 procs for 865 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 = -329.601301685 -329.602749215 -329.602749215 Force two-norm initial, final = 0.648313 3.46653e-11 Force max component initial, final = 0.625795 3.16339e-11 Final line search alpha, max atom move = 1 3.16339e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97298 | 0.97298 | 0.97298 | 0.0 | 82.62 Neigh | 0.052202 | 0.052202 | 0.052202 | 0.0 | 4.43 Comm | 0.038118 | 0.038118 | 0.038118 | 0.0 | 3.24 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.1133 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 88 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 : 1658392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658392 -329.57834 -329.57834 119.04813 2.2899295 18.222037 336.63242 -329.57834 0 1658400 -329.5788 -329.5788 40.026796 38.017593 132.2557 -50.192905 -329.5788 0 1658500 -329.579 -329.579 1.0307102 1.333027 0.82882778 0.93027594 -329.579 0 1658600 -329.579 -329.579 0.0022091557 0.028893746 0.00096796185 -0.02323424 -329.579 0 1658700 -329.579 -329.579 0.009091979 0.070015421 -0.0087421495 -0.033997334 -329.579 0 1658800 -329.579 -329.579 0.00011256914 0.00011090081 0.00011291355 0.00011389305 -329.579 0 1658900 -329.579 -329.579 2.0795478e-08 1.6463062e-08 -2.8091476e-08 7.4014847e-08 -329.579 0 1658964 -329.579 -329.579 -3.7940058e-09 7.3497811e-09 5.5885208e-09 -2.4320319e-08 -329.579 0 Loop time of 0.524886 on 1 procs for 572 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 = -329.578339004 -329.579001613 -329.579001613 Force two-norm initial, final = 0.432869 3.26361e-11 Force max component initial, final = 0.418276 3.02186e-11 Final line search alpha, max atom move = 1 3.02186e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43487 | 0.43487 | 0.43487 | 0.0 | 82.85 Neigh | 0.011758 | 0.011758 | 0.011758 | 0.0 | 2.24 Comm | 0.025167 | 0.025167 | 0.025167 | 0.0 | 4.79 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.05248 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1658964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658964 -329.56708 -329.56708 63.272744 15.507765 8.7792416 165.53122 -329.56708 0 1659000 -329.56724 -329.56724 -0.25888617 -0.30217079 -0.11994539 -0.35454235 -329.56724 0 1659100 -329.56725 -329.56725 0.33997474 -0.5563594 0.51225402 1.0640296 -329.56725 0 1659200 -329.56725 -329.56725 0.12813616 -0.092183411 -0.21498259 0.69157449 -329.56725 0 1659300 -329.56725 -329.56725 0.014007909 -0.0019288751 0.075092162 -0.03113956 -329.56725 0 1659400 -329.56725 -329.56725 0.0028790031 0.01458854 0.070971758 -0.076923288 -329.56725 0 1659409 -329.56725 -329.56725 -0.0013742084 -0.00038190408 0.00099451404 -0.0047352353 -329.56725 0 Loop time of 0.327565 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 = -329.567075428 -329.567249331 -329.567249331 Force two-norm initial, final = 0.214189 8.19236e-06 Force max component initial, final = 0.2057 5.88436e-06 Final line search alpha, max atom move = 1 5.88436e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27723 | 0.27723 | 0.27723 | 0.0 | 84.63 Neigh | 0.0097325 | 0.0097325 | 0.0097325 | 0.0 | 2.97 Comm | 0.0098248 | 0.0098248 | 0.0098248 | 0.0 | 3.00 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.12 Other | | 0.03029 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1659409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659409 -329.56797 -329.56797 -4.2106701 -0.36263394 -1.7211177 -10.548259 -329.56797 0 1659500 -329.56798 -329.56798 -0.51506608 0.19902057 -0.69223696 -1.0519819 -329.56798 0 1659600 -329.56798 -329.56798 -0.12646156 -0.28908152 -0.020952865 -0.069350303 -329.56798 0 1659700 -329.56798 -329.56798 -0.081260996 -0.014720548 -0.091224037 -0.1378384 -329.56798 0 1659800 -329.56798 -329.56798 0.055399576 0.20845273 0.019187692 -0.061441698 -329.56798 0 1659900 -329.56798 -329.56798 -0.015873814 -0.015279446 -0.0097310287 -0.022610966 -329.56798 0 1660000 -329.56798 -329.56798 0.0098870189 0.0093356274 0.0092011022 0.011124327 -329.56798 0 1660100 -329.56798 -329.56798 -0.0004097845 -0.00041158515 -0.00042840735 -0.00038936101 -329.56798 0 1660200 -329.56798 -329.56798 -9.5189108e-07 -1.3767397e-06 -6.1632647e-07 -8.6260708e-07 -329.56798 0 1660300 -329.56798 -329.56798 1.1770819e-08 2.2032191e-08 2.607804e-08 -1.2797774e-08 -329.56798 0 1660343 -329.56798 -329.56798 2.1592213e-09 2.7938846e-08 -3.951585e-08 1.8054667e-08 -329.56798 0 Loop time of 1.25951 on 1 procs for 934 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 = -329.567967914 -329.56798273 -329.56798273 Force two-norm initial, final = 0.0208745 6.64182e-11 Force max component initial, final = 0.0131088 4.91078e-11 Final line search alpha, max atom move = 1 4.91078e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 85.69 Neigh | 0.0038359 | 0.0038359 | 0.0038359 | 0.0 | 0.30 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 2.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.07 Other | | 0.1399 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1660343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660343 -329.58097 -329.58097 -69.20819 -14.784968 -12.317777 -180.52182 -329.58097 0 1660400 -329.58118 -329.58118 2.6748921 1.6663933 3.6278505 2.7304325 -329.58118 0 1660500 -329.58118 -329.58118 0.42821136 0.6601741 0.38836914 0.23609082 -329.58118 0 1660600 -329.58118 -329.58118 0.49684795 0.12105088 1.2379491 0.13154386 -329.58118 0 1660700 -329.58118 -329.58118 -1.2802091 -1.5582432 -0.96998929 -1.3123947 -329.58118 0 1660800 -329.58118 -329.58118 0.0013067361 -0.0010850157 0.0026699893 0.0023352348 -329.58118 0 1660900 -329.58118 -329.58118 0.0009566441 0.00086909821 0.00093218134 0.0010686528 -329.58118 0 1661000 -329.58118 -329.58118 1.092333e-06 3.1736123e-05 -2.598531e-05 -2.4738136e-06 -329.58118 0 1661100 -329.58118 -329.58118 -2.479079e-06 -5.1902308e-07 1.7031456e-07 -7.0885284e-06 -329.58118 0 1661111 -329.58118 -329.58118 1.0929371e-09 -3.0519187e-07 3.4680677e-07 -3.8336097e-08 -329.58118 0 Loop time of 0.791384 on 1 procs for 768 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 = -329.580973701 -329.58118446 -329.58118446 Force two-norm initial, final = 0.233421 6.58247e-10 Force max component initial, final = 0.224341 4.30961e-10 Final line search alpha, max atom move = 1 4.30961e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.673 | 0.673 | 0.673 | 0.0 | 85.04 Neigh | 0.012672 | 0.012672 | 0.012672 | 0.0 | 1.60 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 2.12 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.08813 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1661111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661111 -329.60563 -329.60563 -119.29823 -0.36767736 -21.873004 -335.65401 -329.60563 0 1661200 -329.60633 -329.60633 -19.171122 -24.848261 -15.043167 -17.621938 -329.60633 0 1661300 -329.60634 -329.60634 -0.68190162 -0.64342232 -0.9099482 -0.49233434 -329.60634 0 1661400 -329.60634 -329.60634 -0.22012074 -0.31339187 -0.16382893 -0.18314142 -329.60634 0 1661500 -329.60634 -329.60634 -0.060343451 -0.38989925 0.42690482 -0.21803592 -329.60634 0 1661600 -329.60634 -329.60634 -0.015597327 0.0040557122 -0.031904635 -0.018943057 -329.60634 0 1661700 -329.60634 -329.60634 -6.4870409e-05 -0.00011497618 -0.00039610089 0.00031646584 -329.60634 0 1661800 -329.60634 -329.60634 -2.0939088e-05 -6.9518972e-05 -3.7170936e-05 4.3872644e-05 -329.60634 0 1661900 -329.60634 -329.60634 -1.3200772e-08 -3.812537e-07 5.0103711e-07 -1.5938572e-07 -329.60634 0 1661968 -329.60634 -329.60634 4.9616885e-09 4.4850154e-08 -4.0426405e-09 -2.5922448e-08 -329.60634 0 Loop time of 0.97811 on 1 procs for 857 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 = -329.60562637 -329.606335642 -329.606335642 Force two-norm initial, final = 0.431976 6.48875e-11 Force max component initial, final = 0.417101 5.57256e-11 Final line search alpha, max atom move = 1 5.57256e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85745 | 0.85745 | 0.85745 | 0.0 | 87.66 Neigh | 0.014894 | 0.014894 | 0.014894 | 0.0 | 1.52 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 1.91 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.08 Other | | 0.08624 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1661968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661968 -329.64116 -329.64116 -160.47923 28.668326 -29.172563 -480.93344 -329.64116 0 1662000 -329.64256 -329.64256 3.2251105 6.3928751 2.2611898 1.0212666 -329.64256 0 1662100 -329.64263 -329.64263 -2.8986889 -0.6361861 -4.4526994 -3.6071813 -329.64263 0 1662200 -329.64263 -329.64263 -1.1499618 -2.3246288 -0.72605884 -0.39919782 -329.64263 0 1662300 -329.64263 -329.64263 -0.4507501 -0.39986377 -0.4927247 -0.45966182 -329.64263 0 1662400 -329.64263 -329.64263 0.33914317 0.31192452 0.29403348 0.4114715 -329.64263 0 1662500 -329.64263 -329.64263 0.10488707 0.075209281 0.11968291 0.11976902 -329.64263 0 1662600 -329.64263 -329.64263 0.15611121 0.14191729 0.18793335 0.13848298 -329.64263 0 1662700 -329.64263 -329.64263 0.046440604 -0.20852473 0.044512265 0.30333428 -329.64263 0 1662800 -329.64263 -329.64263 0.010208588 0.053587201 -0.043650844 0.020689406 -329.64263 0 1662814 -329.64263 -329.64263 -0.0012762436 0.036794348 0.012754954 -0.053378033 -329.64263 0 Loop time of 0.837708 on 1 procs for 846 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 = -329.641161989 -329.642634775 -329.642634775 Force two-norm initial, final = 0.619577 9.22966e-05 Force max component initial, final = 0.597565 6.6325e-05 Final line search alpha, max atom move = 1 6.6325e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7113 | 0.7113 | 0.7113 | 0.0 | 84.91 Neigh | 0.035188 | 0.035188 | 0.035188 | 0.0 | 4.20 Comm | 0.031342 | 0.031342 | 0.031342 | 0.0 | 3.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.09 Other | | 0.05893 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1662814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662814 -329.68698 -329.68698 -203.38694 47.823907 -33.012569 -624.97216 -329.68698 0 1662900 -329.68949 -329.68949 1.2241506 10.223008 -30.640112 24.089555 -329.68949 0 1663000 -329.6895 -329.6895 -2.0804344 -0.30065434 -2.6407193 -3.2999294 -329.6895 0 1663100 -329.68951 -329.68951 -1.3419964 -1.346353 -0.40249861 -2.2771376 -329.68951 0 1663200 -329.68951 -329.68951 0.026855419 -0.91987395 1.1404564 -0.14001623 -329.68951 0 1663300 -329.68951 -329.68951 0.013451237 0.026301502 0.02081988 -0.0067676725 -329.68951 0 1663400 -329.68951 -329.68951 0.0044756918 -0.017273203 0.025599841 0.0051004383 -329.68951 0 1663500 -329.68951 -329.68951 0.00040772446 -7.0123439e-05 0.00033776042 0.00095553642 -329.68951 0 1663600 -329.68951 -329.68951 5.6287445e-07 4.1663769e-06 -3.1067529e-06 6.2899936e-07 -329.68951 0 1663700 -329.68951 -329.68951 -6.058947e-08 -8.6672681e-08 -3.7269314e-08 -5.7826415e-08 -329.68951 0 Loop time of 0.693749 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.686979722 -329.689507354 -329.689507354 Force two-norm initial, final = 0.805328 1.38114e-10 Force max component initial, final = 0.776415 1.07643e-10 Final line search alpha, max atom move = 1 1.07643e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57506 | 0.57506 | 0.57506 | 0.0 | 82.89 Neigh | 0.031678 | 0.031678 | 0.031678 | 0.0 | 4.57 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 3.10 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.13 Other | | 0.06445 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1663700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663700 -329.74294 -329.74294 -251.3025 49.530504 -33.380456 -770.05753 -329.74294 0 1663800 -329.74683 -329.74683 -2.6569501 9.2853029 30.103799 -47.359952 -329.74683 0 1663900 -329.74684 -329.74684 -0.23206628 0.001968766 -0.69824495 7.7348434e-05 -329.74684 0 1664000 -329.74684 -329.74684 0.14546817 0.066441599 -0.022840523 0.39280344 -329.74684 0 1664100 -329.74684 -329.74684 -0.0054260002 -0.053416843 0.014899891 0.022238951 -329.74684 0 1664200 -329.74684 -329.74684 -0.0004325345 0.020167722 -0.030701089 0.0092357632 -329.74684 0 1664300 -329.74684 -329.74684 6.2947563e-05 -0.00013457408 0.00098788702 -0.00066447025 -329.74684 0 1664400 -329.74684 -329.74684 -8.471806e-05 -0.00056165061 -0.00027219491 0.00057969134 -329.74684 0 1664500 -329.74684 -329.74684 5.9444546e-08 3.7095817e-07 -1.741836e-07 -1.8440936e-08 -329.74684 0 1664598 -329.74684 -329.74684 5.4224541e-09 5.2082463e-09 8.3848955e-09 2.6742204e-09 -329.74684 0 Loop time of 1.2442 on 1 procs for 898 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 = -329.742938686 -329.746844188 -329.746844188 Force two-norm initial, final = 0.990579 1.41933e-11 Force max component initial, final = 0.95647 1.04125e-11 Final line search alpha, max atom move = 1 1.04125e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 80.81 Neigh | 0.065528 | 0.065528 | 0.065528 | 0.0 | 5.27 Comm | 0.022183 | 0.022183 | 0.022183 | 0.0 | 1.78 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.07 Other | | 0.15 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664598 -329.80933 -329.80933 -303.0673 35.596878 -32.298447 -912.50033 -329.80933 0 1664600 -329.80984 -329.80984 -70.281297 -106.17679 -115.36337 10.696273 -329.80984 0 1664700 -329.8149 -329.8149 8.2058813 13.457925 32.887853 -21.728134 -329.8149 0 1664800 -329.81493 -329.81493 1.6573069 0.44662961 1.6805353 2.8447557 -329.81493 0 1664900 -329.81493 -329.81493 -0.95543107 -2.3426054 0.79064119 -1.314329 -329.81493 0 1665000 -329.81493 -329.81493 -0.11079612 0.11373971 0.029483684 -0.47561175 -329.81493 0 1665100 -329.81493 -329.81493 0.038629669 0.031872702 0.055571836 0.028444469 -329.81493 0 1665200 -329.81493 -329.81493 -0.036603576 -0.034633937 -0.036510815 -0.038665976 -329.81493 0 1665300 -329.81493 -329.81493 0.00089968576 0.0012075028 0.0014393152 5.223928e-05 -329.81493 0 1665400 -329.81493 -329.81493 -2.6170179e-05 -2.5046302e-05 -2.6660949e-05 -2.6803286e-05 -329.81493 0 1665500 -329.81493 -329.81493 2.921426e-07 8.4840604e-08 3.985465e-07 3.9304071e-07 -329.81493 0 1665568 -329.81493 -329.81493 -1.5589754e-09 1.2190517e-09 -3.1176993e-09 -2.7782786e-09 -329.81493 0 Loop time of 1.45879 on 1 procs for 970 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 = -329.809328892 -329.814929704 -329.814929704 Force two-norm initial, final = 1.17159 9.15382e-12 Force max component initial, final = 1.13312 3.87045e-12 Final line search alpha, max atom move = 1 3.87045e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1357 | 1.1357 | 1.1357 | 0.0 | 77.85 Neigh | 0.063582 | 0.063582 | 0.063582 | 0.0 | 4.36 Comm | 0.067994 | 0.067994 | 0.067994 | 0.0 | 4.66 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.08 Other | | 0.1902 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1665568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665568 -329.88666 -329.88666 -355.26145 7.9429735 -32.333469 -1041.3939 -329.88666 0 1665600 -329.89376 -329.89376 -45.038271 -26.973611 -17.237509 -90.903693 -329.89376 0 1665700 -329.89416 -329.89416 2.9630933 12.293252 6.1098668 -9.5138393 -329.89416 0 1665800 -329.89417 -329.89417 -3.1068145 -1.0388071 -3.4858686 -4.7957678 -329.89417 0 1665900 -329.89417 -329.89417 0.13006722 -0.18980607 -0.2097315 0.78973924 -329.89417 0 1666000 -329.89417 -329.89417 0.031953773 0.03456937 0.059584605 0.0017073428 -329.89417 0 1666100 -329.89417 -329.89417 -1.1037675e-05 -3.5492765e-05 6.2657921e-05 -6.0278181e-05 -329.89417 0 1666200 -329.89417 -329.89417 -3.6671377e-07 -8.1733847e-07 -4.716847e-07 1.8888188e-07 -329.89417 0 1666300 -329.89417 -329.89417 -1.7520167e-09 2.2296685e-09 -6.6106808e-09 -8.7503778e-10 -329.89417 0 1666308 -329.89417 -329.89417 -2.2398272e-09 6.4317721e-09 -1.1462178e-08 -1.6890759e-09 -329.89417 0 Loop time of 1.25622 on 1 procs for 740 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 = -329.886660878 -329.894168625 -329.894168625 Force two-norm initial, final = 1.33613 1.70839e-11 Force max component initial, final = 1.2928 1.42247e-11 Final line search alpha, max atom move = 1 1.42247e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 83.48 Neigh | 0.072136 | 0.072136 | 0.072136 | 0.0 | 5.74 Comm | 0.032133 | 0.032133 | 0.032133 | 0.0 | 2.56 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.1023 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1666308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666308 -329.97507 -329.97507 -399.33698 -26.154885 -32.066781 -1139.7893 -329.97507 0 1666400 -329.98435 -329.98435 -2.7324671 -6.7201027 2.4645757 -3.9418743 -329.98435 0 1666500 -329.98443 -329.98443 0.077766694 1.462373 -1.9673285 0.73825551 -329.98443 0 1666600 -329.98443 -329.98443 0.89961324 1.4605853 0.36480383 0.87345056 -329.98443 0 1666700 -329.98443 -329.98443 0.069630014 -0.072813853 -0.047211975 0.32891587 -329.98443 0 1666800 -329.98443 -329.98443 0.0026350097 0.00018883935 -0.0059402685 0.013656458 -329.98443 0 1666900 -329.98443 -329.98443 0.00013880253 3.6485736e-05 -0.00035228533 0.00073220718 -329.98443 0 1667000 -329.98443 -329.98443 3.0378668e-06 3.164398e-06 -8.2488282e-06 1.4198031e-05 -329.98443 0 1667100 -329.98443 -329.98443 3.042231e-09 -1.0714415e-09 1.2965342e-08 -2.7672076e-09 -329.98443 0 1667193 -329.98443 -329.98443 -1.1464588e-09 -3.7779988e-09 -1.8432948e-09 2.1819173e-09 -329.98443 0 Loop time of 0.888047 on 1 procs for 885 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 = -329.975067324 -329.984431518 -329.984431518 Force two-norm initial, final = 1.46386 6.66992e-12 Force max component initial, final = 1.41447 4.68591e-12 Final line search alpha, max atom move = 1 4.68591e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7205 | 0.7205 | 0.7205 | 0.0 | 81.13 Neigh | 0.042712 | 0.042712 | 0.042712 | 0.0 | 4.81 Comm | 0.024692 | 0.024692 | 0.024692 | 0.0 | 2.78 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.09904 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 1667193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667193 -330.0732 -330.0732 -424.23326 -54.681144 -24.153555 -1193.8651 -330.0732 0 1667200 -330.08175 -330.08175 -45.884544 -61.055772 -44.253989 -32.343872 -330.08175 0 1667300 -330.08396 -330.08396 11.000555 5.3947371 16.238438 11.368489 -330.08396 0 1667400 -330.08402 -330.08402 0.37321609 0.23173799 1.3999331 -0.51202284 -330.08402 0 1667500 -330.08402 -330.08402 0.43139953 0.056189766 1.4076649 -0.16965606 -330.08402 0 1667600 -330.08402 -330.08402 0.0018479024 0.0012376284 0.0039401387 0.00036594016 -330.08402 0 1667700 -330.08402 -330.08402 -0.00010223311 -0.0005408064 -1.5766565e-05 0.00024987364 -330.08402 0 1667800 -330.08402 -330.08402 7.9992262e-07 1.3606342e-06 3.5131054e-06 -2.4739717e-06 -330.08402 0 1667900 -330.08402 -330.08402 1.8377237e-08 3.0411568e-07 1.7481743e-07 -4.238014e-07 -330.08402 0 1667948 -330.08402 -330.08402 -8.9691475e-09 1.4712231e-08 -3.6214945e-08 -5.4047283e-09 -330.08402 0 Loop time of 1.23664 on 1 procs for 755 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073198014 -330.084023017 -330.084023017 Force two-norm initial, final = 1.53648 6.96748e-11 Force max component initial, final = 1.48102 4.49084e-11 Final line search alpha, max atom move = 1 4.49084e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 83.11 Neigh | 0.054715 | 0.054715 | 0.054715 | 0.0 | 4.42 Comm | 0.020544 | 0.020544 | 0.020544 | 0.0 | 1.66 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.07 Other | | 0.1325 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 1667948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667948 -330.17729 -330.17729 -425.18856 -74.806641 -2.0163169 -1198.7427 -330.17729 0 1668000 -330.18866 -330.18866 -3.0250296 34.581899 8.0154825 -51.67247 -330.18866 0 1668100 -330.18889 -330.18889 -0.3958122 -0.042192415 -0.12237521 -1.022869 -330.18889 0 1668200 -330.1889 -330.1889 1.8426719 1.9360146 1.5879649 2.0040364 -330.1889 0 1668300 -330.1889 -330.1889 0.010489735 1.6768468 -1.1291705 -0.5162071 -330.1889 0 1668400 -330.1889 -330.1889 -0.020619968 -0.0097205722 -0.027184588 -0.024954745 -330.1889 0 1668500 -330.1889 -330.1889 0.0020909814 0.00186234 0.0023556005 0.0020550039 -330.1889 0 1668505 -330.1889 -330.1889 -0.00065956421 -0.0025308327 -0.00039970844 0.00095184851 -330.1889 0 Loop time of 0.730903 on 1 procs for 557 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 = -330.177289932 -330.188896888 -330.188896888 Force two-norm initial, final = 1.54636 4.06244e-06 Force max component initial, final = 1.48651 3.13657e-06 Final line search alpha, max atom move = 1 3.13657e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52176 | 0.52176 | 0.52176 | 0.0 | 71.39 Neigh | 0.12034 | 0.12034 | 0.12034 | 0.0 | 16.46 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 2.11 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.07 Other | | 0.07277 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668505 -330.28121 -330.28121 -405.26627 -97.987777 32.662204 -1150.4732 -330.28121 0 1668600 -330.29264 -330.29264 9.5355284 48.511253 2.8093873 -22.714055 -330.29264 0 1668700 -330.29268 -330.29268 1.5375344 0.62514414 1.5359017 2.4515575 -330.29268 0 1668800 -330.29269 -330.29269 1.2128827 2.0465748 1.0839945 0.5080787 -330.29269 0 1668900 -330.29269 -330.29269 0.078248791 0.10402611 0.016941925 0.11377834 -330.29269 0 1669000 -330.29269 -330.29269 -0.022455605 0.11264949 -0.047053927 -0.13296238 -330.29269 0 1669100 -330.29269 -330.29269 0.0020398905 0.0019123035 0.0023170002 0.0018903677 -330.29269 0 1669183 -330.29269 -330.29269 1.643558e-05 9.910374e-06 -4.677248e-05 8.6168845e-05 -330.29269 0 Loop time of 0.53269 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.281208668 -330.292692332 -330.292692332 Force two-norm initial, final = 1.48929 1.24822e-07 Force max component initial, final = 1.42613 1.06846e-07 Final line search alpha, max atom move = 1 1.06846e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42855 | 0.42855 | 0.42855 | 0.0 | 80.45 Neigh | 0.038717 | 0.038717 | 0.038717 | 0.0 | 7.27 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 3.20 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.04763 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 104 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 : 1669183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669183 -330.37723 -330.37723 -365.96506 -134.00057 72.71675 -1036.6114 -330.37723 0 1669200 -330.38665 -330.38665 -113.42307 -7.15281 -243.83999 -89.276416 -330.38665 0 1669300 -330.38742 -330.38742 14.378099 7.2650932 17.128553 18.740651 -330.38742 0 1669400 -330.38743 -330.38743 1.7366009 0.092578424 2.3209532 2.7962712 -330.38743 0 1669500 -330.38743 -330.38743 0.60704742 -0.066536348 0.85785924 1.0298194 -330.38743 0 1669600 -330.38743 -330.38743 0.0085388257 0.10640471 -0.015835178 -0.06495306 -330.38743 0 1669700 -330.38743 -330.38743 -0.0067608969 -0.020310222 0.053953101 -0.053925569 -330.38743 0 1669800 -330.38743 -330.38743 -0.0095866515 -0.092880037 0.12656611 -0.062446032 -330.38743 0 1669869 -330.38743 -330.38743 -0.00030549483 -0.024679116 0.012323489 0.011439142 -330.38743 0 Loop time of 0.538433 on 1 procs for 686 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37723159 -330.387427024 -330.387427024 Force two-norm initial, final = 1.35221 4.46777e-05 Force max component initial, final = 1.28456 3.05681e-05 Final line search alpha, max atom move = 1 3.05681e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43949 | 0.43949 | 0.43949 | 0.0 | 81.62 Neigh | 0.03226 | 0.03226 | 0.03226 | 0.0 | 5.99 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 3.14 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.04904 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1669869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669869 -330.45704 -330.45704 -297.21282 -172.7383 113.70569 -832.60586 -330.45704 0 1669900 -330.46415 -330.46415 -4.6014807 -93.61538 56.618462 23.192476 -330.46415 0 1670000 -330.46452 -330.46452 -10.124064 1.3221758 -30.68564 -1.0087284 -330.46452 0 1670100 -330.46452 -330.46452 -0.79520685 1.1849424 -2.1563923 -1.4141706 -330.46452 0 1670200 -330.46452 -330.46452 0.14330111 -0.22637403 -0.31689922 0.97317659 -330.46452 0 1670300 -330.46452 -330.46452 -0.013161479 -0.14355039 0.078548278 0.025517675 -330.46452 0 1670400 -330.46452 -330.46452 -0.020966565 -0.023692327 -0.01811911 -0.021088258 -330.46452 0 1670500 -330.46452 -330.46452 -0.054905116 -0.071336095 -0.0066092462 -0.086770006 -330.46452 0 1670600 -330.46452 -330.46452 -0.0001165384 0.0090679096 0.0039184875 -0.013336012 -330.46452 0 1670700 -330.46452 -330.46452 3.6079318e-07 -2.0381653e-05 2.8864415e-05 -7.4003824e-06 -330.46452 0 1670800 -330.46452 -330.46452 -1.368364e-07 -1.0310281e-07 -1.2199902e-07 -1.8540738e-07 -330.46452 0 1670860 -330.46452 -330.46452 -5.1209205e-09 -1.6264328e-09 -5.2288455e-09 -8.5074831e-09 -330.46452 0 Loop time of 0.971468 on 1 procs for 991 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 = -330.457044348 -330.464521165 -330.464521165 Force two-norm initial, final = 1.10733 1.7447e-11 Force max component initial, final = 1.03145 1.05424e-11 Final line search alpha, max atom move = 1 1.05424e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7956 | 0.7956 | 0.7956 | 0.0 | 81.90 Neigh | 0.034898 | 0.034898 | 0.034898 | 0.0 | 3.59 Comm | 0.03393 | 0.03393 | 0.03393 | 0.0 | 3.49 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.106 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1670860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670860 -330.51328 -330.51328 -185.28458 -187.43507 154.03798 -522.45666 -330.51328 0 1670900 -330.51668 -330.51668 12.287166 0.13645404 23.635392 13.089651 -330.51668 0 1671000 -330.51681 -330.51681 0.1927425 1.0706412 -0.79997043 0.30755667 -330.51681 0 1671100 -330.51682 -330.51682 -0.38709359 -0.77586264 -0.84064829 0.45523016 -330.51682 0 1671200 -330.51682 -330.51682 0.58544732 0.49669882 0.54062196 0.71902118 -330.51682 0 1671300 -330.51682 -330.51682 0.0020930854 0.0034301833 0.0027442929 0.00010477984 -330.51682 0 1671400 -330.51682 -330.51682 0.0010983354 0.0056265429 0.0045884304 -0.0069199673 -330.51682 0 1671496 -330.51682 -330.51682 4.4520366e-05 0.00020375856 -0.00012899865 5.8801184e-05 -330.51682 0 Loop time of 0.540709 on 1 procs for 636 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 = -330.51328218 -330.516816662 -330.516816662 Force two-norm initial, final = 0.741617 3.86398e-07 Force max component initial, final = 0.647068 2.52331e-07 Final line search alpha, max atom move = 1 2.52331e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44075 | 0.44075 | 0.44075 | 0.0 | 81.51 Neigh | 0.036025 | 0.036025 | 0.036025 | 0.0 | 6.66 Comm | 0.015651 | 0.015651 | 0.015651 | 0.0 | 2.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.12 Other | | 0.04748 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1671496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671496 -330.5421 -330.5421 -64.824008 -183.64666 188.88542 -199.71078 -330.5421 0 1671500 -330.54231 -330.54231 -333.9531 -233.52895 -336.58641 -431.74395 -330.54231 0 1671600 -330.54275 -330.54275 6.2474759 1.0842684 5.2689011 12.389258 -330.54275 0 1671700 -330.54275 -330.54275 2.8764454 2.6942218 5.0775189 0.8575955 -330.54275 0 1671800 -330.54276 -330.54276 1.6151584 1.2758806 0.44650384 3.1230907 -330.54276 0 1671900 -330.54276 -330.54276 -0.58450198 -0.43473954 -0.38667129 -0.93209512 -330.54276 0 1672000 -330.54276 -330.54276 -0.025787465 0.061914914 -0.41957528 0.28029797 -330.54276 0 1672100 -330.54276 -330.54276 0.027001609 0.10828275 0.0097649682 -0.037042887 -330.54276 0 1672200 -330.54276 -330.54276 0.07584036 -0.28093142 0.5272751 -0.018822606 -330.54276 0 1672300 -330.54276 -330.54276 -0.00013121864 -0.00063545648 0.00040679317 -0.0001649926 -330.54276 0 1672384 -330.54276 -330.54276 -0.00025799392 -0.00028654558 -0.00020292292 -0.00028451325 -330.54276 0 Loop time of 0.676366 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.542097976 -330.542757712 -330.542757712 Force two-norm initial, final = 0.417836 5.64893e-07 Force max component initial, final = 0.2473 3.54874e-07 Final line search alpha, max atom move = 1 3.54874e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56538 | 0.56538 | 0.56538 | 0.0 | 83.59 Neigh | 0.025639 | 0.025639 | 0.025639 | 0.0 | 3.79 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 3.09 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.13 Other | | 0.06342 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1672384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672384 -330.54557 -330.54557 -3.0179479 -206.41935 210.21301 -12.847508 -330.54557 0 1672400 -330.54567 -330.54567 -3.78035 -6.232555 -6.3474123 1.2389174 -330.54567 0 1672500 -330.54567 -330.54567 -0.28819289 -0.49516957 -0.16460789 -0.2048012 -330.54567 0 1672600 -330.54567 -330.54567 -0.063715847 -0.078553417 -0.23342631 0.12083218 -330.54567 0 1672700 -330.54567 -330.54567 -0.085460365 0.049931304 -0.23520496 -0.071107443 -330.54567 0 1672800 -330.54567 -330.54567 -0.0017252808 0.0060217318 0.011725338 -0.022922912 -330.54567 0 1672900 -330.54567 -330.54567 -0.0019439321 -0.0019243499 -0.0029496803 -0.00095776607 -330.54567 0 1673000 -330.54567 -330.54567 -0.00010111581 -0.00019010207 4.6360289e-05 -0.00015960564 -330.54567 0 1673100 -330.54567 -330.54567 -5.580717e-07 -0.00011307159 0.0001148372 -3.4398276e-06 -330.54567 0 1673200 -330.54567 -330.54567 -1.5581532e-08 1.8984136e-08 8.9995613e-10 -6.6628688e-08 -330.54567 0 1673241 -330.54567 -330.54567 -5.0752685e-09 -4.2111359e-09 -1.8956733e-09 -9.1189963e-09 -330.54567 0 Loop time of 0.741037 on 1 procs for 857 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 = -330.54557453 -330.545669969 -330.545669969 Force two-norm initial, final = 0.365516 1.30164e-11 Force max component initial, final = 0.260288 1.12913e-11 Final line search alpha, max atom move = 1 1.12913e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6516 | 0.6516 | 0.6516 | 0.0 | 87.93 Neigh | 0.0075424 | 0.0075424 | 0.0075424 | 0.0 | 1.02 Comm | 0.018969 | 0.018969 | 0.018969 | 0.0 | 2.56 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.11 Other | | 0.06195 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1673241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673241 -330.52945 -330.52945 47.024087 -224.86066 226.98728 138.94564 -330.52945 0 1673300 -330.52978 -330.52978 -1.8158098 -13.336216 1.0006667 6.8881201 -330.52978 0 1673400 -330.52978 -330.52978 0.17211576 -0.059154538 0.42135746 0.15414435 -330.52978 0 1673500 -330.52978 -330.52978 0.639767 0.40818515 0.60806577 0.90305008 -330.52978 0 1673600 -330.52978 -330.52978 0.05016632 0.12211817 -0.018199774 0.046580563 -330.52978 0 1673700 -330.52978 -330.52978 0.0010464335 -0.008639764 0.015742636 -0.0039635711 -330.52978 0 1673800 -330.52978 -330.52978 0.00097701468 0.00060450881 0.00087829946 0.0014482358 -330.52978 0 1673900 -330.52978 -330.52978 1.7958245e-05 7.4156187e-06 4.121344e-05 5.2456761e-06 -330.52978 0 1674000 -330.52978 -330.52978 4.4260093e-07 3.0585836e-07 4.2416441e-07 5.9778003e-07 -330.52978 0 1674036 -330.52978 -330.52978 1.5467378e-08 -7.2483852e-09 2.8296443e-08 2.5354078e-08 -330.52978 0 Loop time of 0.627283 on 1 procs for 795 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 = -330.529451959 -330.529778762 -330.529778762 Force two-norm initial, final = 0.435227 4.80588e-11 Force max component initial, final = 0.281057 3.50287e-11 Final line search alpha, max atom move = 1 3.50287e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53908 | 0.53908 | 0.53908 | 0.0 | 85.94 Neigh | 0.0084078 | 0.0084078 | 0.0084078 | 0.0 | 1.34 Comm | 0.018896 | 0.018896 | 0.018896 | 0.0 | 3.01 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.13 Other | | 0.05991 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1674036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674036 -330.54207 -330.54207 -34.307905 -6.2657016 6.4245347 -103.08255 -330.54207 0 1674100 -330.54221 -330.54221 -1.1909779 -2.8213405 -1.2210384 0.46944516 -330.54221 0 1674200 -330.54222 -330.54222 0.30900111 0.30716837 0.11515843 0.50467654 -330.54222 0 1674300 -330.54222 -330.54222 -0.13629345 -0.28251871 0.10242659 -0.22878821 -330.54222 0 1674400 -330.54222 -330.54222 0.00021489055 0.23784786 -0.16564458 -0.071558608 -330.54222 0 1674500 -330.54222 -330.54222 -2.2181406e-05 0.00054620882 -0.0012458369 0.00063308385 -330.54222 0 1674530 -330.54222 -330.54222 3.1952593e-05 0.0019478075 0.00027486832 -0.0021268181 -330.54222 0 Loop time of 0.645564 on 1 procs for 494 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 = -330.542072324 -330.542215473 -330.542215473 Force two-norm initial, final = 0.134508 3.60441e-06 Force max component initial, final = 0.127642 2.63367e-06 Final line search alpha, max atom move = 1 2.63367e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53333 | 0.53333 | 0.53333 | 0.0 | 82.62 Neigh | 0.0070462 | 0.0070462 | 0.0070462 | 0.0 | 1.09 Comm | 0.023114 | 0.023114 | 0.023114 | 0.0 | 3.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.07 Other | | 0.08154 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1674530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674530 -330.51424 -330.51424 58.213712 -234.64862 219.68916 189.6006 -330.51424 0 1674600 -330.51477 -330.51477 -0.22612044 0.24029875 -2.2743986 1.3557385 -330.51477 0 1674700 -330.51477 -330.51477 0.23842876 1.2132574 -1.6589165 1.1609454 -330.51477 0 1674800 -330.51477 -330.51477 -0.50270937 -0.1628356 -0.21491783 -1.1303747 -330.51477 0 1674900 -330.51477 -330.51477 -0.027600948 -0.01946047 -0.025097694 -0.03824468 -330.51477 0 1675000 -330.51477 -330.51477 0.0032856388 0.0052779198 0.0019303652 0.0026486314 -330.51477 0 1675100 -330.51477 -330.51477 -3.6154102e-05 -8.8785245e-05 -0.0001257026 0.00010602554 -330.51477 0 1675162 -330.51477 -330.51477 1.0278813e-06 -1.55597e-06 2.9116436e-06 1.7279704e-06 -330.51477 0 Loop time of 0.737248 on 1 procs for 632 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51424107 -330.514773828 -330.514773828 Force two-norm initial, final = 0.46853 6.02395e-09 Force max component initial, final = 0.290545 3.60453e-09 Final line search alpha, max atom move = 1 3.60453e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60908 | 0.60908 | 0.60908 | 0.0 | 82.62 Neigh | 0.02706 | 0.02706 | 0.02706 | 0.0 | 3.67 Comm | 0.028823 | 0.028823 | 0.028823 | 0.0 | 3.91 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.08 Other | | 0.07156 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1675162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675162 -330.47865 -330.47865 83.960794 -219.78199 209.7385 261.92587 -330.47865 0 1675200 -330.47947 -330.47947 0.23064258 2.5940013 -5.0320006 3.1299271 -330.47947 0 1675300 -330.47949 -330.47949 0.43450193 -0.19583413 1.128466 0.3708739 -330.47949 0 1675400 -330.47949 -330.47949 0.85480749 1.0190388 0.67619347 0.8691902 -330.47949 0 1675500 -330.4795 -330.4795 0.30889651 0.3922216 0.41917609 0.11529184 -330.4795 0 1675600 -330.4795 -330.4795 -0.25943328 0.095201442 -0.5404353 -0.33306599 -330.4795 0 1675700 -330.4795 -330.4795 -0.0010413596 0.013761043 0.0048387234 -0.021723846 -330.4795 0 1675800 -330.4795 -330.4795 2.2559599e-05 2.8394059e-05 3.9225972e-05 5.8766343e-08 -330.4795 0 1675900 -330.4795 -330.4795 1.5885159e-07 -8.4547461e-07 -1.5247255e-06 2.8467549e-06 -330.4795 0 1676000 -330.4795 -330.4795 -6.5336252e-08 -6.8979922e-08 -3.9347841e-08 -8.7680993e-08 -330.4795 0 1676030 -330.4795 -330.4795 2.5778376e-09 3.0616849e-09 2.6089275e-09 2.0629005e-09 -330.4795 0 Loop time of 0.657142 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.47865015 -330.479497402 -330.479497402 Force two-norm initial, final = 0.507694 6.56877e-12 Force max component initial, final = 0.324336 3.79265e-12 Final line search alpha, max atom move = 1 3.79265e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56016 | 0.56016 | 0.56016 | 0.0 | 85.24 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 2.27 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 2.98 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.04 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.06146 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 1676030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676030 -330.44084 -330.44084 95.034605 -184.67956 185.65038 284.133 -330.44084 0 1676100 -330.44175 -330.44175 -0.96681545 -2.5299687 0.32969766 -0.70017534 -330.44175 0 1676200 -330.44176 -330.44176 -0.094665386 -0.09987652 -0.074173508 -0.10994613 -330.44176 0 1676300 -330.44176 -330.44176 0.12286952 0.1386776 0.10879705 0.12113392 -330.44176 0 1676400 -330.44176 -330.44176 0.0072513302 0.0053279403 0.0071938641 0.0092321863 -330.44176 0 1676500 -330.44176 -330.44176 7.5520612e-06 -7.9021368e-05 -0.00013276934 0.00023444689 -330.44176 0 1676600 -330.44176 -330.44176 -8.5444039e-09 1.6767298e-08 3.7259716e-08 -7.9660226e-08 -330.44176 0 1676641 -330.44176 -330.44176 -2.1407092e-08 9.8734302e-08 4.5105153e-08 -2.0806073e-07 -330.44176 0 Loop time of 0.653943 on 1 procs for 611 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 = -330.440839202 -330.44175568 -330.44175568 Force two-norm initial, final = 0.491768 2.91819e-10 Force max component initial, final = 0.351859 2.57625e-10 Final line search alpha, max atom move = 1 2.57625e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56741 | 0.56741 | 0.56741 | 0.0 | 86.77 Neigh | 0.023182 | 0.023182 | 0.023182 | 0.0 | 3.54 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 2.39 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.047 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1676641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676641 -330.40554 -330.40554 96.193449 -122.50679 150.6672 260.41994 -330.40554 0 1676700 -330.40628 -330.40628 -7.8184946 -16.285591 -5.9446017 -1.2252913 -330.40628 0 1676800 -330.40629 -330.40629 -0.2196304 -0.438019 -0.31359371 0.092721491 -330.40629 0 1676900 -330.40629 -330.40629 -0.15605477 -0.039359594 -0.30739725 -0.12140745 -330.40629 0 1677000 -330.40629 -330.40629 -0.0014790502 0.047478212 0.061031137 -0.1129465 -330.40629 0 1677100 -330.40629 -330.40629 -0.00062096914 -0.027304051 0.0020626769 0.023378467 -330.40629 0 1677200 -330.40629 -330.40629 -4.4962409e-06 -7.6677024e-06 8.4739501e-07 -6.6684154e-06 -330.40629 0 1677223 -330.40629 -330.40629 8.0081643e-05 8.6790905e-05 7.754663e-05 7.5907395e-05 -330.40629 0 Loop time of 0.964581 on 1 procs for 582 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 = -330.40553719 -330.406286676 -330.406286676 Force two-norm initial, final = 0.41577 1.72233e-07 Force max component initial, final = 0.322518 1.07513e-07 Final line search alpha, max atom move = 1 1.07513e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85482 | 0.85482 | 0.85482 | 0.0 | 88.62 Neigh | 0.017903 | 0.017903 | 0.017903 | 0.0 | 1.86 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 1.52 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.06 Other | | 0.07652 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1677223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677223 -330.37671 -330.37671 91.13218 -40.377921 109.55366 204.2208 -330.37671 0 1677300 -330.37718 -330.37718 -5.1041914 -5.1492234 -4.2345123 -5.9288386 -330.37718 0 1677400 -330.37718 -330.37718 0.67824954 1.08768 0.13682321 0.81024543 -330.37718 0 1677500 -330.37718 -330.37718 0.29933265 0.14043031 0.44483466 0.31273298 -330.37718 0 1677600 -330.37718 -330.37718 0.011381182 0.010529468 -0.0007153333 0.024329413 -330.37718 0 1677700 -330.37718 -330.37718 -0.035580589 -0.058976424 -0.043745152 -0.004020191 -330.37718 0 1677800 -330.37718 -330.37718 -0.0023001752 -0.0060398052 -0.0068719829 0.0060112624 -330.37718 0 1677900 -330.37718 -330.37718 -0.00015867629 -0.00063728088 0.00020437924 -4.3127235e-05 -330.37718 0 1677999 -330.37718 -330.37718 -4.8635056e-07 -8.2789295e-07 -7.9499432e-07 1.6383559e-07 -330.37718 0 Loop time of 1.29669 on 1 procs for 776 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376710372 -330.37718399 -330.37718399 Force two-norm initial, final = 0.303444 1.75564e-09 Force max component initial, final = 0.252938 1.02554e-09 Final line search alpha, max atom move = 1 1.02554e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 83.41 Neigh | 0.017606 | 0.017606 | 0.017606 | 0.0 | 1.36 Comm | 0.050659 | 0.050659 | 0.050659 | 0.0 | 3.91 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.07 Other | | 0.1457 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1677999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677999 -330.35738 -330.35738 66.401189 16.274638 62.726862 120.20207 -330.35738 0 1678000 -330.35739 -330.35739 -29.508938 -59.383538 -29.67572 0.53244549 -330.35739 0 1678100 -330.35758 -330.35758 -0.7337208 1.7499135 -1.4648999 -2.486176 -330.35758 0 1678200 -330.35758 -330.35758 -0.59237536 -0.053594715 -0.67297388 -1.0505575 -330.35758 0 1678300 -330.35758 -330.35758 -0.52829515 -0.93134122 0.066281942 -0.71982618 -330.35758 0 1678400 -330.35758 -330.35758 0.01299129 0.11926561 -0.11906759 0.03877585 -330.35758 0 1678500 -330.35758 -330.35758 -0.00093159575 -0.0013094796 0.0015736336 -0.0030589412 -330.35758 0 1678600 -330.35758 -330.35758 -5.3619705e-07 2.033055e-05 -1.9431217e-05 -2.5079243e-06 -330.35758 0 1678663 -330.35758 -330.35758 -4.3083608e-07 -1.7145261e-07 -6.7354973e-07 -4.4750591e-07 -330.35758 0 Loop time of 1.09369 on 1 procs for 664 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357382955 -330.357575762 -330.357575762 Force two-norm initial, final = 0.177855 1.0828e-09 Force max component initial, final = 0.148888 8.34341e-10 Final line search alpha, max atom move = 1 8.34341e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91338 | 0.91338 | 0.91338 | 0.0 | 83.51 Neigh | 0.0088029 | 0.0088029 | 0.0088029 | 0.0 | 0.80 Comm | 0.0556 | 0.0556 | 0.0556 | 0.0 | 5.08 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.07 Other | | 0.115 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 1678663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678663 -330.34908 -330.34908 10.58712 9.4046773 9.969962 12.38672 -330.34908 0 1678700 -330.34911 -330.34911 -0.50206641 0.58828385 -1.0019431 -1.09254 -330.34911 0 1678800 -330.34911 -330.34911 -1.3830286 -1.3037999 -1.8631879 -0.98209807 -330.34911 0 1678900 -330.34911 -330.34911 -0.26925498 0.15832166 -0.51633606 -0.44975055 -330.34911 0 1679000 -330.34911 -330.34911 -0.26123481 -0.57551614 -0.14923191 -0.058956369 -330.34911 0 1679100 -330.34911 -330.34911 -0.04201067 -0.033008016 -0.057001289 -0.036022706 -330.34911 0 1679200 -330.34911 -330.34911 0.00053697163 -0.00047369485 -0.0003972729 0.0024818826 -330.34911 0 1679300 -330.34911 -330.34911 -1.4518571e-07 -1.7638488e-07 -5.9287389e-07 3.3370162e-07 -330.34911 0 1679400 -330.34911 -330.34911 1.1126492e-08 2.2553738e-08 -2.4459422e-10 1.1070332e-08 -330.34911 0 1679488 -330.34911 -330.34911 6.3688791e-09 -2.3244993e-10 2.995404e-09 1.6343683e-08 -330.34911 0 Loop time of 0.84702 on 1 procs for 825 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 = -330.349084744 -330.349106528 -330.349106528 Force two-norm initial, final = 0.0298719 2.11737e-11 Force max component initial, final = 0.0153437 2.02455e-11 Final line search alpha, max atom move = 1 2.02455e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74741 | 0.74741 | 0.74741 | 0.0 | 88.24 Neigh | 0.0080352 | 0.0080352 | 0.0080352 | 0.0 | 0.95 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 2.45 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.11 Other | | 0.06972 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679488 -330.35212 -330.35212 -58.747646 -29.033996 -44.396569 -102.81237 -330.35212 0 1679500 -330.35218 -330.35218 -3.0781298 -35.776757 39.604857 -13.06249 -330.35218 0 1679600 -330.3522 -330.3522 2.4545251 5.7574612 2.780276 -1.1741618 -330.3522 0 1679700 -330.3522 -330.3522 0.67974263 1.5134177 -0.84792742 1.3737376 -330.3522 0 1679800 -330.3522 -330.3522 0.62073956 -0.34351914 0.83376191 1.3719759 -330.3522 0 1679900 -330.3522 -330.3522 0.15193583 0.21579892 0.11011158 0.12989699 -330.3522 0 1680000 -330.3522 -330.3522 0.0066012143 -0.00063405734 0.013471357 0.0069663431 -330.3522 0 1680100 -330.3522 -330.3522 0.00014758348 8.4361652e-05 2.5744617e-05 0.00033264417 -330.3522 0 1680200 -330.3522 -330.3522 -1.3788242e-06 -2.294269e-06 -5.5900558e-07 -1.2831981e-06 -330.3522 0 1680204 -330.3522 -330.3522 9.4385613e-07 9.2511161e-07 9.7941e-07 9.2704679e-07 -330.3522 0 Loop time of 0.576948 on 1 procs for 716 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 = -330.352118962 -330.352197625 -330.352197625 Force two-norm initial, final = 0.146289 2.52816e-09 Force max component initial, final = 0.127357 1.21315e-09 Final line search alpha, max atom move = 1 1.21315e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49197 | 0.49197 | 0.49197 | 0.0 | 85.27 Neigh | 0.014056 | 0.014056 | 0.014056 | 0.0 | 2.44 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 2.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.0533 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1680204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680204 -330.36613 -330.36613 -110.16127 -30.977423 -94.260244 -205.24614 -330.36613 0 1680300 -330.36647 -330.36647 -0.86350714 0.97594232 -3.6498025 0.083338731 -330.36647 0 1680400 -330.36647 -330.36647 -0.18873908 -0.1761815 -0.13172105 -0.2583147 -330.36647 0 1680500 -330.36647 -330.36647 -0.039026947 0.060450517 -0.1054447 -0.072086653 -330.36647 0 1680600 -330.36647 -330.36647 0.00026690638 -0.040973609 0.021030059 0.020744269 -330.36647 0 1680700 -330.36647 -330.36647 -0.00014647449 -0.00015512134 -0.00013469995 -0.00014960217 -330.36647 0 1680790 -330.36647 -330.36647 -2.300776e-06 -2.2671899e-06 -3.6761009e-06 -9.5903708e-07 -330.36647 0 Loop time of 0.665101 on 1 procs for 586 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 = -330.366125656 -330.366472041 -330.366472041 Force two-norm initial, final = 0.289586 6.56288e-09 Force max component initial, final = 0.254231 4.55297e-09 Final line search alpha, max atom move = 1 4.55297e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56145 | 0.56145 | 0.56145 | 0.0 | 84.42 Neigh | 0.023847 | 0.023847 | 0.023847 | 0.0 | 3.59 Comm | 0.014236 | 0.014236 | 0.014236 | 0.0 | 2.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.08 Other | | 0.06492 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680790 -330.38964 -330.38964 -132.39778 25.800617 -137.2103 -285.78364 -330.38964 0 1680800 -330.39016 -330.39016 -17.818712 0.43327674 21.40707 -75.296483 -330.39016 0 1680900 -330.39034 -330.39034 -2.8941734 -9.5022472 -5.0396913 5.8594182 -330.39034 0 1681000 -330.39034 -330.39034 -0.25940127 -0.03249345 -0.558266 -0.18744437 -330.39034 0 1681100 -330.39034 -330.39034 -0.62756252 -1.156807 -0.64678933 -0.079091227 -330.39034 0 1681200 -330.39034 -330.39034 0.072800373 0.078769483 0.092562749 0.047068887 -330.39034 0 1681300 -330.39034 -330.39034 0.01660819 -0.0084425285 0.027856359 0.030410738 -330.39034 0 1681400 -330.39034 -330.39034 0.0068159742 0.016243971 -0.013512108 0.017716059 -330.39034 0 1681500 -330.39034 -330.39034 2.1829558e-05 -0.00033506328 -0.00035841986 0.00075897182 -330.39034 0 1681569 -330.39034 -330.39034 5.246371e-07 3.4375953e-07 7.6151626e-07 4.6863551e-07 -330.39034 0 Loop time of 0.786837 on 1 procs for 779 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.389638075 -330.390344374 -330.390344374 Force two-norm initial, final = 0.404307 3.25978e-09 Force max component initial, final = 0.353954 9.43078e-10 Final line search alpha, max atom move = 0.5 4.71539e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67533 | 0.67533 | 0.67533 | 0.0 | 85.83 Neigh | 0.038775 | 0.038775 | 0.038775 | 0.0 | 4.93 Comm | 0.017933 | 0.017933 | 0.017933 | 0.0 | 2.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.09 Other | | 0.05397 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1681569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681569 -330.4199 -330.4199 -140.93061 99.066391 -175.31192 -346.54629 -330.4199 0 1681600 -330.42087 -330.42087 -3.8832244 3.590395 -3.0848337 -12.155234 -330.42087 0 1681700 -330.42098 -330.42098 -3.3169588 -7.0271831 5.0436573 -7.9673507 -330.42098 0 1681800 -330.42098 -330.42098 0.85351451 0.81153844 0.87044957 0.87855553 -330.42098 0 1681900 -330.42098 -330.42098 0.17357823 0.23365092 0.52254145 -0.23545767 -330.42098 0 1682000 -330.42098 -330.42098 -0.054812782 -0.052943849 -0.096850458 -0.014644039 -330.42098 0 1682100 -330.42098 -330.42098 -0.029454302 -0.033089467 -0.019556035 -0.035717403 -330.42098 0 1682155 -330.42098 -330.42098 0.014521235 0.00057979545 0.018681594 0.024302317 -330.42098 0 Loop time of 0.663096 on 1 procs for 586 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 = -330.419903317 -330.420979424 -330.420979424 Force two-norm initial, final = 0.508205 3.89312e-05 Force max component initial, final = 0.429158 3.00989e-05 Final line search alpha, max atom move = 1 3.00989e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53678 | 0.53678 | 0.53678 | 0.0 | 80.95 Neigh | 0.022399 | 0.022399 | 0.022399 | 0.0 | 3.38 Comm | 0.061972 | 0.061972 | 0.061972 | 0.0 | 9.35 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.08 Other | | 0.04129 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 1682155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682155 -330.45345 -330.45345 -146.87707 151.05891 -209.32538 -382.36476 -330.45345 0 1682200 -330.45469 -330.45469 -1.2390682 1.6980751 -5.375385 -0.039894601 -330.45469 0 1682300 -330.4548 -330.4548 -0.011622211 -4.00236 -1.7262391 5.6937325 -330.4548 0 1682400 -330.4548 -330.4548 -0.85656396 -1.676517 -0.52610658 -0.3670683 -330.4548 0 1682500 -330.4548 -330.4548 -0.079511864 -0.1619891 -0.042002134 -0.034544358 -330.4548 0 1682600 -330.4548 -330.4548 -0.021793096 0.31420618 -0.22582447 -0.153761 -330.4548 0 1682700 -330.4548 -330.4548 -0.13842629 -0.15808866 -0.11088174 -0.14630847 -330.4548 0 1682796 -330.4548 -330.4548 0.0036773857 0.012607174 0.00051897259 -0.0020939891 -330.4548 0 Loop time of 0.497758 on 1 procs for 641 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 = -330.453445997 -330.454796479 -330.454796479 Force two-norm initial, final = 0.58325 3.65497e-05 Force max component initial, final = 0.473452 1.56041e-05 Final line search alpha, max atom move = 1 1.56041e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42454 | 0.42454 | 0.42454 | 0.0 | 85.29 Neigh | 0.014687 | 0.014687 | 0.014687 | 0.0 | 2.95 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 2.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.11 Other | | 0.04355 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 1682796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682796 -330.48604 -330.48604 -140.33782 184.683 -235.58779 -370.10869 -330.48604 0 1682800 -330.48626 -330.48626 -181.76301 -296.27953 -31.703421 -217.30607 -330.48626 0 1682900 -330.48735 -330.48735 -20.435666 -17.273917 -17.054033 -26.979047 -330.48735 0 1683000 -330.48736 -330.48736 -0.52691877 -0.61249182 -0.74620761 -0.22205688 -330.48736 0 1683100 -330.48736 -330.48736 0.28088703 -0.26760188 -0.089415122 1.1996781 -330.48736 0 1683200 -330.48736 -330.48736 0.024029597 0.059222154 -0.16282735 0.17569399 -330.48736 0 1683272 -330.48736 -330.48736 -0.040281761 -0.021264844 -0.063763792 -0.035816645 -330.48736 0 Loop time of 0.384113 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486042307 -330.487357639 -330.487357639 Force two-norm initial, final = 0.5998 9.45188e-05 Force max component initial, final = 0.45821 7.89448e-05 Final line search alpha, max atom move = 1 7.89448e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31196 | 0.31196 | 0.31196 | 0.0 | 81.22 Neigh | 0.025719 | 0.025719 | 0.025719 | 0.0 | 6.70 Comm | 0.012012 | 0.012012 | 0.012012 | 0.0 | 3.13 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.13 Other | | 0.03384 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1683272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683272 -330.512 -330.512 -106.51607 212.56617 -248.92621 -283.18816 -330.512 0 1683300 -330.51276 -330.51276 -14.004503 -23.143345 -11.656678 -7.213486 -330.51276 0 1683400 -330.51284 -330.51284 -1.7975043 0.022727849 0.6439529 -6.0591938 -330.51284 0 1683500 -330.51285 -330.51285 0.67416075 0.76848477 0.87517624 0.37882123 -330.51285 0 1683600 -330.51285 -330.51285 0.18063208 0.0040248681 0.3238611 0.21401026 -330.51285 0 1683700 -330.51285 -330.51285 -0.03215882 -0.055340247 -0.21035286 0.16921665 -330.51285 0 1683800 -330.51285 -330.51285 0.091556421 0.16382275 0.066280217 0.044566302 -330.51285 0 1683900 -330.51285 -330.51285 -0.023049186 0.0054531887 -0.033092281 -0.041508466 -330.51285 0 1684000 -330.51285 -330.51285 0.001762846 0.0013612884 0.0013171378 0.0026101119 -330.51285 0 1684100 -330.51285 -330.51285 -2.8717514e-07 -3.2137919e-07 -2.7175216e-07 -2.6839409e-07 -330.51285 0 1684200 -330.51285 -330.51285 -3.9188861e-08 -1.7104936e-08 -4.0585787e-08 -5.987586e-08 -330.51285 0 1684249 -330.51285 -330.51285 6.0085326e-09 8.2184962e-09 -9.5885128e-10 1.0765953e-08 -330.51285 0 Loop time of 1.25644 on 1 procs for 977 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 = -330.512000948 -330.512846014 -330.512846014 Force two-norm initial, final = 0.542499 1.8649e-11 Force max component initial, final = 0.350549 1.33285e-11 Final line search alpha, max atom move = 1 1.33285e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 85.82 Neigh | 0.026985 | 0.026985 | 0.026985 | 0.0 | 2.15 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 1.78 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.07 Other | | 0.1276 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1684249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684249 -330.52418 -330.52418 -44.672733 235.46572 -248.2124 -121.27152 -330.52418 0 1684300 -330.52444 -330.52444 -2.6120442 -9.0435791 2.879213 -1.6717664 -330.52444 0 1684400 -330.52445 -330.52445 -0.2451538 -0.10216799 -0.42713078 -0.20616264 -330.52445 0 1684500 -330.52445 -330.52445 -1.0316677 -0.72729616 -0.91564938 -1.4520575 -330.52445 0 1684600 -330.52445 -330.52445 -0.4553855 -0.34805322 -0.56311198 -0.45499129 -330.52445 0 1684700 -330.52445 -330.52445 -0.023565979 0.019587972 0.018277614 -0.10856352 -330.52445 0 1684800 -330.52445 -330.52445 0.14672984 0.15194515 0.097261293 0.19098306 -330.52445 0 1684900 -330.52445 -330.52445 -0.01040319 -0.050967528 -0.015006714 0.034764671 -330.52445 0 1685000 -330.52445 -330.52445 0.0025935851 0.045690073 -0.080098861 0.042189543 -330.52445 0 1685100 -330.52445 -330.52445 0.002531321 0.005434662 0.0040489368 -0.0018896359 -330.52445 0 1685200 -330.52445 -330.52445 -2.3415796e-06 -1.0278333e-06 2.2132963e-06 -8.2102019e-06 -330.52445 0 1685210 -330.52445 -330.52445 -9.7054061e-07 4.7921566e-06 -1.6031311e-05 8.3275326e-06 -330.52445 0 Loop time of 1.27276 on 1 procs for 961 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.524179111 -330.524452402 -330.524452402 Force two-norm initial, final = 0.45107 2.64566e-08 Force max component initial, final = 0.30722 1.98476e-08 Final line search alpha, max atom move = 1 1.98476e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0741 | 1.0741 | 1.0741 | 0.0 | 84.39 Neigh | 0.028053 | 0.028053 | 0.028053 | 0.0 | 2.20 Comm | 0.048299 | 0.048299 | 0.048299 | 0.0 | 3.79 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.08 Other | | 0.1211 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1685210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685210 -330.51569 -330.51569 37.560166 248.57506 -235.78646 99.891904 -330.51569 0 1685300 -330.51593 -330.51593 1.4365364 0.043480809 1.7045062 2.5616223 -330.51593 0 1685400 -330.51593 -330.51593 0.95260092 0.759774 1.9866119 0.11141692 -330.51593 0 1685500 -330.51593 -330.51593 1.3720717 2.1946425 2.3733073 -0.4517347 -330.51593 0 1685600 -330.51593 -330.51593 -1.6348588 -2.3490974 -1.8398209 -0.71565812 -330.51593 0 1685700 -330.51593 -330.51593 -1.2519668 -0.62434707 -2.0873905 -1.0441628 -330.51593 0 1685800 -330.51593 -330.51593 -0.088051741 -0.27439975 -0.027864261 0.038108794 -330.51593 0 1685900 -330.51593 -330.51593 -0.083902473 -0.13253104 -0.088876222 -0.030300154 -330.51593 0 1686000 -330.51593 -330.51593 0.0011016779 0.0014960567 -0.0013271693 0.0031361464 -330.51593 0 1686012 -330.51593 -330.51593 0.0049531246 0.015929859 0.0094754525 -0.010545938 -330.51593 0 Loop time of 0.892742 on 1 procs for 802 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 = -330.515685632 -330.515933068 -330.515933068 Force two-norm initial, final = 0.443483 2.67631e-05 Force max component initial, final = 0.307655 1.97106e-05 Final line search alpha, max atom move = 1 1.97106e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7655 | 0.7655 | 0.7655 | 0.0 | 85.75 Neigh | 0.01511 | 0.01511 | 0.01511 | 0.0 | 1.69 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 2.23 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.09127 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1686012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686012 -330.47992 -330.47992 217.76253 315.92479 -208.87813 546.24092 -330.47992 0 1686100 -330.48252 -330.48252 -2.0915365 -1.40572 -0.14051546 -4.728374 -330.48252 0 1686200 -330.48256 -330.48256 0.19414455 0.55446811 0.51024023 -0.48227468 -330.48256 0 1686300 -330.48256 -330.48256 0.25084546 0.3673816 0.030850197 0.35430458 -330.48256 0 1686400 -330.48256 -330.48256 0.74613085 0.92475241 1.1563543 0.15728585 -330.48256 0 1686500 -330.48256 -330.48256 0.4034352 0.81351015 0.16930363 0.22749181 -330.48256 0 1686600 -330.48256 -330.48256 0.15722954 0.037897093 0.27269873 0.16109279 -330.48256 0 1686700 -330.48256 -330.48256 0.27298362 0.42721674 0.41496068 -0.023226563 -330.48256 0 1686800 -330.48256 -330.48256 0.27521746 0.16569069 0.39106684 0.26889484 -330.48256 0 1686900 -330.48256 -330.48256 -0.01941304 -0.064432347 0.070273724 -0.064080498 -330.48256 0 1687000 -330.48256 -330.48256 -0.017506615 0.0081850311 0.039940095 -0.10064497 -330.48256 0 1687100 -330.48256 -330.48256 -0.012063515 -0.041195231 0.0083626572 -0.0033579707 -330.48256 0 1687111 -330.48256 -330.48256 -0.00037669469 -0.0017036461 -0.01663634 0.017209902 -330.48256 0 Loop time of 1.73392 on 1 procs for 1099 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.479917535 -330.482560396 -330.482560396 Force two-norm initial, final = 0.844874 2.97821e-05 Force max component initial, final = 0.676092 2.12971e-05 Final line search alpha, max atom move = 1 2.12971e-05 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5079 | 1.5079 | 1.5079 | 0.0 | 86.97 Neigh | 0.056478 | 0.056478 | 0.056478 | 0.0 | 3.26 Comm | 0.05547 | 0.05547 | 0.05547 | 0.0 | 3.20 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.07 Other | | 0.1127 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1687111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687111 -330.41448 -330.41448 419.49609 360.82041 -167.78146 1065.4493 -330.41448 0 1687200 -330.42269 -330.42269 9.3878334 11.131345 16.99548 0.036675159 -330.42269 0 1687300 -330.42273 -330.42273 2.8073291 1.8115525 5.460687 1.1497477 -330.42273 0 1687400 -330.42273 -330.42273 0.26172905 -0.77252339 0.84791109 0.70979945 -330.42273 0 1687500 -330.42273 -330.42273 0.048992237 -0.37774127 0.75291814 -0.22820016 -330.42273 0 1687600 -330.42273 -330.42273 0.0020606805 0.007855738 -0.0014497006 -0.00022399578 -330.42273 0 1687700 -330.42273 -330.42273 4.4902139e-06 -6.7591588e-06 2.264559e-05 -2.4157893e-06 -330.42273 0 1687800 -330.42273 -330.42273 1.291481e-08 2.2101251e-07 -1.3596461e-07 -4.630347e-08 -330.42273 0 1687900 -330.42273 -330.42273 2.3375392e-08 2.4506806e-08 2.2368797e-08 2.3250572e-08 -330.42273 0 1687928 -330.42273 -330.42273 1.407569e-08 1.0545647e-08 1.7329697e-08 1.4351725e-08 -330.42273 0 Loop time of 0.947393 on 1 procs for 817 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 = -330.414479055 -330.42273494 -330.42273494 Force two-norm initial, final = 1.4552 3.52183e-11 Force max component initial, final = 1.31895 2.14666e-11 Final line search alpha, max atom move = 1 2.14666e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80712 | 0.80712 | 0.80712 | 0.0 | 85.19 Neigh | 0.053286 | 0.053286 | 0.053286 | 0.0 | 5.62 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 2.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.08 Other | | 0.06425 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1687928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687928 -330.32922 -330.32922 508.63512 299.88549 -120.93251 1346.9524 -330.32922 0 1688000 -330.34144 -330.34144 9.0210936 41.905771 7.5813301 -22.42382 -330.34144 0 1688100 -330.3416 -330.3416 -9.1543136 -8.6374961 -11.710424 -7.1150207 -330.3416 0 1688200 -330.34161 -330.34161 -0.72095996 -2.2153722 -0.55920424 0.61169655 -330.34161 0 1688300 -330.34161 -330.34161 1.1249084 0.98240504 4.1962853 -1.8039652 -330.34161 0 1688400 -330.34161 -330.34161 0.0026431006 0.014647389 0.0097773286 -0.016495416 -330.34161 0 1688500 -330.34161 -330.34161 -0.00028871124 -0.00090422865 0.0004704793 -0.00043238438 -330.34161 0 1688580 -330.34161 -330.34161 4.8325133e-06 1.2547197e-05 1.3055021e-06 6.4484125e-07 -330.34161 0 Loop time of 0.88444 on 1 procs for 652 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 = -330.329224581 -330.341607997 -330.341607997 Force two-norm initial, final = 1.77771 7.3538e-08 Force max component initial, final = 1.66792 2.07141e-08 Final line search alpha, max atom move = 1 2.07141e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67692 | 0.67692 | 0.67692 | 0.0 | 76.54 Neigh | 0.059632 | 0.059632 | 0.059632 | 0.0 | 6.74 Comm | 0.063751 | 0.063751 | 0.063751 | 0.0 | 7.21 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.07 Other | | 0.08341 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 119 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 : 1688580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688580 -330.23267 -330.23267 535.97405 210.37366 -75.988902 1473.5374 -330.23267 0 1688600 -330.2459 -330.2459 -100.11694 -76.533535 12.314416 -236.13169 -330.2459 0 1688700 -330.24694 -330.24694 5.9053662 1.5306311 14.813846 1.3716212 -330.24694 0 1688800 -330.24698 -330.24698 0.35003717 0.1263543 -0.63318491 1.5569421 -330.24698 0 1688900 -330.24698 -330.24698 -0.14933254 0.53478195 -0.46314233 -0.51963723 -330.24698 0 1689000 -330.24698 -330.24698 -0.023109639 -0.020429475 -0.042281234 -0.0066182097 -330.24698 0 1689100 -330.24698 -330.24698 -0.0026719492 0.019802809 -0.011513079 -0.016305578 -330.24698 0 1689197 -330.24698 -330.24698 2.6699717e-06 3.9797504e-05 5.6103116e-05 -8.7890705e-05 -330.24698 0 Loop time of 0.618822 on 1 procs for 617 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 = -330.232672861 -330.246976987 -330.246976987 Force two-norm initial, final = 1.91588 7.06708e-07 Force max component initial, final = 1.82531 1.46716e-07 Final line search alpha, max atom move = 1 1.46716e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49268 | 0.49268 | 0.49268 | 0.0 | 79.62 Neigh | 0.066686 | 0.066686 | 0.066686 | 0.0 | 10.78 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.67 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.08 Other | | 0.04235 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 140 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 : 1689197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689197 -330.13192 -330.13192 541.18951 139.42938 -32.8649 1517.004 -330.13192 0 1689200 -330.13406 -330.13406 805.9016 636.20731 629.58192 1151.9156 -330.13406 0 1689300 -330.14658 -330.14658 -4.6902081 -0.18642724 -14.604331 0.72013349 -330.14658 0 1689400 -330.14658 -330.14658 -4.1475214 -0.37672202 -7.4749455 -4.5908968 -330.14658 0 1689500 -330.14659 -330.14659 -1.689494 -0.41242264 -1.5648748 -3.0911846 -330.14659 0 1689600 -330.14659 -330.14659 0.43809366 0.41952439 0.84212972 0.052626854 -330.14659 0 1689700 -330.14659 -330.14659 0.46476397 1.0610799 0.14791828 0.18529372 -330.14659 0 1689800 -330.14659 -330.14659 0.24354584 0.081699287 0.51876837 0.13016986 -330.14659 0 1689900 -330.14659 -330.14659 0.0049909864 0.011100584 0.039780648 -0.035908273 -330.14659 0 1690000 -330.14659 -330.14659 -0.00044701304 0.00044689868 0.00055972368 -0.0023476615 -330.14659 0 1690100 -330.14659 -330.14659 7.0680663e-05 -0.00024491116 0.00035906846 9.7884695e-05 -330.14659 0 1690200 -330.14659 -330.14659 -1.5520007e-07 3.7100542e-06 -3.3461524e-06 -8.2950198e-07 -330.14659 0 1690288 -330.14659 -330.14659 -1.1399438e-07 -3.2370884e-07 -1.6435722e-07 1.4608292e-07 -330.14659 0 Loop time of 1.13512 on 1 procs for 1091 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 = -330.131917477 -330.146587913 -330.146587913 Force two-norm initial, final = 1.95956 4.89126e-10 Force max component initial, final = 1.87985 4.0139e-10 Final line search alpha, max atom move = 1 4.0139e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94003 | 0.94003 | 0.94003 | 0.0 | 82.81 Neigh | 0.032663 | 0.032663 | 0.032663 | 0.0 | 2.88 Comm | 0.02498 | 0.02498 | 0.02498 | 0.0 | 2.20 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.08 Other | | 0.1363 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1690288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690288 -330.03348 -330.03348 536.0173 98.184943 5.5287198 1504.3382 -330.03348 0 1690300 -330.04574 -330.04574 -19.681501 -33.097835 -21.767441 -4.179227 -330.04574 0 1690400 -330.04737 -330.04737 20.211727 17.765229 40.304573 2.56538 -330.04737 0 1690500 -330.04741 -330.04741 1.4469594 2.1329348 1.8321743 0.37576901 -330.04741 0 1690600 -330.04741 -330.04741 0.75947263 1.0159763 1.022909 0.2395326 -330.04741 0 1690700 -330.04741 -330.04741 0.76564893 1.08269 0.3477103 0.86654653 -330.04741 0 1690800 -330.04741 -330.04741 -0.0038365078 -0.005691464 -0.024429756 0.018611696 -330.04741 0 1690900 -330.04741 -330.04741 -0.00025913223 -0.00026835996 0.0016142874 -0.0021233241 -330.04741 0 1691000 -330.04741 -330.04741 3.5329328e-08 -1.8335308e-08 -9.76674e-08 2.2199069e-07 -330.04741 0 1691100 -330.04741 -330.04741 1.2248632e-07 9.0435249e-08 9.3104041e-08 1.8391967e-07 -330.04741 0 1691150 -330.04741 -330.04741 8.4485845e-09 -4.6215924e-09 9.14813e-09 2.0819216e-08 -330.04741 0 Loop time of 0.888886 on 1 procs for 862 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 = -330.033484636 -330.047414637 -330.047414637 Force two-norm initial, final = 1.93799 3.69044e-11 Force max component initial, final = 1.86489 2.5803e-11 Final line search alpha, max atom move = 1 2.5803e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72562 | 0.72562 | 0.72562 | 0.0 | 81.63 Neigh | 0.040766 | 0.040766 | 0.040766 | 0.0 | 4.59 Comm | 0.047675 | 0.047675 | 0.047675 | 0.0 | 5.36 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Other | | 0.07383 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691150 -329.94234 -329.94234 510.21938 65.456763 28.98173 1436.2196 -329.94234 0 1691200 -329.95438 -329.95438 -10.457839 -28.45039 -3.1266593 0.20353255 -329.95438 0 1691300 -329.95461 -329.95461 -5.5651492 -0.40923142 -8.3705143 -7.9157018 -329.95461 0 1691400 -329.95462 -329.95462 6.0723359 7.8411299 8.9494903 1.4263876 -329.95462 0 1691500 -329.95462 -329.95462 0.46326608 -0.71359686 1.2030846 0.90031052 -329.95462 0 1691600 -329.95462 -329.95462 0.0077526674 0.032902947 -0.0073130093 -0.0023319355 -329.95462 0 1691700 -329.95462 -329.95462 0.00060101023 0.0034077884 -0.00019107521 -0.0014136825 -329.95462 0 1691800 -329.95462 -329.95462 5.3868672e-05 9.9890494e-05 5.3470443e-05 8.2450796e-06 -329.95462 0 1691900 -329.95462 -329.95462 -9.1671823e-09 2.001071e-08 -4.0528529e-08 -6.9837278e-09 -329.95462 0 1691901 -329.95462 -329.95462 1.0599233e-07 1.4911669e-07 6.8780118e-08 1.0008017e-07 -329.95462 0 Loop time of 0.966958 on 1 procs for 751 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 = -329.94233956 -329.954622308 -329.954622308 Force two-norm initial, final = 1.84753 2.40149e-10 Force max component initial, final = 1.78117 1.8504e-10 Final line search alpha, max atom move = 1 1.8504e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79947 | 0.79947 | 0.79947 | 0.0 | 82.68 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 3.86 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 1.96 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.07 Other | | 0.1103 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1691901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691901 -329.8607 -329.8607 457.48885 21.617991 33.556226 1317.2923 -329.8607 0 1692000 -329.87065 -329.87065 -1.5023789 -4.0568696 1.6744116 -2.1246788 -329.87065 0 1692100 -329.87075 -329.87075 0.4682628 1.707761 -1.6486515 1.345679 -329.87075 0 1692200 -329.87075 -329.87075 1.392559 1.5673046 3.0225377 -0.41216529 -329.87075 0 1692300 -329.87076 -329.87076 -0.095185328 -0.088377971 -0.14035017 -0.056827848 -329.87076 0 1692400 -329.87076 -329.87076 0.012953589 0.15002162 -0.12421136 0.013050502 -329.87076 0 1692500 -329.87076 -329.87076 -0.0004487358 0.024156981 -0.0065007826 -0.019002406 -329.87076 0 1692600 -329.87076 -329.87076 -0.010311277 0.034440788 -0.010265069 -0.055109549 -329.87076 0 1692700 -329.87076 -329.87076 -2.7565738e-05 5.9663936e-05 -9.3398709e-05 -4.8962442e-05 -329.87076 0 1692800 -329.87076 -329.87076 -7.7310138e-09 -5.2328329e-08 -6.7083085e-08 9.6218373e-08 -329.87076 0 1692900 -329.87076 -329.87076 -1.0215367e-08 1.5718864e-08 -3.9878164e-08 -6.4868019e-09 -329.87076 0 1692955 -329.87076 -329.87076 1.6168942e-09 1.3284039e-09 -6.2543249e-10 4.1477113e-09 -329.87076 0 Loop time of 0.803067 on 1 procs for 1054 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 = -329.860696682 -329.8707553 -329.8707553 Force two-norm initial, final = 1.69248 6.31986e-12 Force max component initial, final = 1.63433 5.14519e-12 Final line search alpha, max atom move = 1 5.14519e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67446 | 0.67446 | 0.67446 | 0.0 | 83.99 Neigh | 0.030763 | 0.030763 | 0.030763 | 0.0 | 3.83 Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 2.98 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.12 Other | | 0.07276 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692955 -329.78865 -329.78865 391.60265 -22.914163 29.971464 1167.7507 -329.78865 0 1693000 -329.7962 -329.7962 34.08004 -0.084983497 57.920565 44.404538 -329.7962 0 1693100 -329.7964 -329.7964 0.21312838 1.6040137 -1.5570213 0.59239276 -329.7964 0 1693200 -329.7964 -329.7964 0.17298313 2.550387 -1.8506549 -0.1807827 -329.7964 0 1693300 -329.79641 -329.79641 0.21528395 0.44945857 -0.24957064 0.44596393 -329.79641 0 1693400 -329.79641 -329.79641 0.0037292318 0.012008361 -0.0015961322 0.00077546664 -329.79641 0 1693500 -329.79641 -329.79641 0.019033198 0.021040782 0.015734604 0.020324209 -329.79641 0 1693581 -329.79641 -329.79641 -0.00020221162 0.0013522112 -0.00073484512 -0.0012240009 -329.79641 0 Loop time of 0.59707 on 1 procs for 626 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 = -329.788650316 -329.796405255 -329.796405255 Force two-norm initial, final = 1.49992 2.79482e-06 Force max component initial, final = 1.44933 1.67907e-06 Final line search alpha, max atom move = 1 1.67907e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47238 | 0.47238 | 0.47238 | 0.0 | 79.12 Neigh | 0.024171 | 0.024171 | 0.024171 | 0.0 | 4.05 Comm | 0.015448 | 0.015448 | 0.015448 | 0.0 | 2.59 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.08435 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1693581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693581 -329.72587 -329.72587 327.82007 -51.078305 28.855075 1005.6834 -329.72587 0 1693600 -329.73117 -329.73117 26.162213 24.795475 26.539547 27.151618 -329.73117 0 1693700 -329.73153 -329.73153 -1.5245797 -6.9903011 2.8430851 -0.42652314 -329.73153 0 1693800 -329.73156 -329.73156 -0.12838426 0.18769379 0.8026693 -1.3755159 -329.73156 0 1693900 -329.73156 -329.73156 0.0019505279 0.0040749356 0.0077795248 -0.0060028767 -329.73156 0 1693944 -329.73156 -329.73156 2.5120222e-05 0.0020246465 -0.0017711139 -0.00017817194 -329.73156 0 Loop time of 0.313972 on 1 procs for 363 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.725874494 -329.731562742 -329.731562742 Force two-norm initial, final = 1.29288 5.22366e-06 Force max component initial, final = 1.24857 2.51469e-06 Final line search alpha, max atom move = 1 2.51469e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24318 | 0.24318 | 0.24318 | 0.0 | 77.45 Neigh | 0.033581 | 0.033581 | 0.033581 | 0.0 | 10.70 Comm | 0.010188 | 0.010188 | 0.010188 | 0.0 | 3.24 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.10 Other | | 0.02663 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693944 -329.67238 -329.67238 270.53942 -59.155062 31.655661 839.11767 -329.67238 0 1694000 -329.67625 -329.67625 -12.32906 -25.424915 -4.6581593 -6.9041066 -329.67625 0 1694100 -329.67632 -329.67632 -0.49400139 -0.12466873 -1.4668462 0.10951077 -329.67632 0 1694200 -329.67632 -329.67632 -0.67581511 -0.13728596 -1.4987786 -0.39138072 -329.67632 0 1694300 -329.67632 -329.67632 0.11629658 -0.15035686 0.53367071 -0.034424114 -329.67632 0 1694400 -329.67633 -329.67633 0.022671018 0.009418208 0.0080948179 0.050500028 -329.67633 0 1694500 -329.67633 -329.67633 0.01439443 0.019631339 0.0034197311 0.02013222 -329.67633 0 1694600 -329.67633 -329.67633 0.028485934 -0.0086728648 0.024957993 0.069172673 -329.67633 0 1694690 -329.67633 -329.67633 -0.00020385147 -0.001366238 -0.0015872554 0.002341939 -329.67633 0 Loop time of 0.703827 on 1 procs for 746 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 = -329.672377863 -329.676325018 -329.676325018 Force two-norm initial, final = 1.08013 1.04525e-05 Force max component initial, final = 1.04206 2.9081e-06 Final line search alpha, max atom move = 1 2.9081e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60737 | 0.60737 | 0.60737 | 0.0 | 86.30 Neigh | 0.02551 | 0.02551 | 0.02551 | 0.0 | 3.62 Comm | 0.017452 | 0.017452 | 0.017452 | 0.0 | 2.48 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.09 Other | | 0.0527 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 73 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 : 1694690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694690 -329.62847 -329.62847 218.4531 -50.114616 34.42084 671.05308 -329.62847 0 1694700 -329.63057 -329.63057 -11.786985 -318.58957 40.468738 242.75988 -329.63057 0 1694800 -329.631 -329.631 0.78747276 1.2977491 1.4091131 -0.34444393 -329.631 0 1694900 -329.631 -329.631 -0.74353112 -1.0129445 -0.58371323 -0.6339356 -329.631 0 1695000 -329.631 -329.631 0.2001711 0.094158188 0.10910374 0.39725136 -329.631 0 1695100 -329.631 -329.631 -0.16356448 0.041674722 -0.1679911 -0.36437705 -329.631 0 1695200 -329.631 -329.631 -0.033683399 -0.03083327 0.029761427 -0.099978355 -329.631 0 1695300 -329.631 -329.631 -0.057547452 -0.030638936 -0.08768448 -0.05431894 -329.631 0 1695400 -329.631 -329.631 -0.0089926027 -0.068010069 0.045588404 -0.0045561431 -329.631 0 Loop time of 0.646761 on 1 procs for 710 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 = -329.628468418 -329.63100381 -329.63100381 Force two-norm initial, final = 0.864514 0.000102232 Force max component initial, final = 0.83354 8.45022e-05 Final line search alpha, max atom move = 1 8.45022e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54864 | 0.54864 | 0.54864 | 0.0 | 84.83 Neigh | 0.026318 | 0.026318 | 0.026318 | 0.0 | 4.07 Comm | 0.017431 | 0.017431 | 0.017431 | 0.0 | 2.70 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.05357 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1695400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695400 -329.59468 -329.59468 170.5915 -25.337483 33.266356 503.84561 -329.59468 0 1695500 -329.59612 -329.59612 -0.37810747 2.849913 -0.4909656 -3.4932698 -329.59612 0 1695600 -329.59613 -329.59613 -1.3204522 -0.79605063 -1.7466414 -1.4186646 -329.59613 0 1695700 -329.59613 -329.59613 -1.1686169 -1.2489317 -1.6575277 -0.59939133 -329.59613 0 1695800 -329.59613 -329.59613 -0.051140286 -0.14013296 0.05581106 -0.069098957 -329.59613 0 1695900 -329.59613 -329.59613 0.0058513359 0.0006361989 -0.0022821009 0.01919991 -329.59613 0 1696000 -329.59613 -329.59613 4.1407508e-06 2.2176431e-05 -7.171621e-06 -2.5825578e-06 -329.59613 0 1696100 -329.59613 -329.59613 -3.3498287e-05 -2.9642682e-05 -3.935483e-05 -3.1497351e-05 -329.59613 0 1696200 -329.59613 -329.59613 -2.2918785e-09 1.6019443e-09 -1.0705665e-08 2.228085e-09 -329.59613 0 1696209 -329.59613 -329.59613 3.0893354e-09 -3.0090624e-09 -1.2894841e-09 1.3566553e-08 -329.59613 0 Loop time of 0.98953 on 1 procs for 809 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 = -329.594682135 -329.596129452 -329.596129452 Force two-norm initial, final = 0.648781 2.07609e-11 Force max component initial, final = 0.625964 1.68543e-11 Final line search alpha, max atom move = 1 1.68543e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83561 | 0.83561 | 0.83561 | 0.0 | 84.44 Neigh | 0.031274 | 0.031274 | 0.031274 | 0.0 | 3.16 Comm | 0.035995 | 0.035995 | 0.035995 | 0.0 | 3.64 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.08 Other | | 0.08575 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1696209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696209 -329.57184 -329.57184 122.93016 5.7667954 26.290833 336.73285 -329.57184 0 1696300 -329.5725 -329.5725 0.34111476 0.69655126 0.71007437 -0.38328134 -329.5725 0 1696400 -329.57251 -329.57251 -0.017555395 0.15047322 -0.17910461 -0.024034793 -329.57251 0 1696500 -329.57251 -329.57251 -0.12137604 -0.057378354 -0.096953883 -0.20979587 -329.57251 0 1696600 -329.57251 -329.57251 -0.023975781 -0.010974023 -0.025453974 -0.035499346 -329.57251 0 1696700 -329.57251 -329.57251 -0.018165839 -0.03205488 -0.00089512098 -0.021547517 -329.57251 0 1696800 -329.57251 -329.57251 -0.030843666 -0.030033877 -0.038555589 -0.023941532 -329.57251 0 1696900 -329.57251 -329.57251 -0.028468834 -0.054559808 -0.00092675728 -0.029919936 -329.57251 0 1697000 -329.57251 -329.57251 0.0023966614 0.0079816972 -0.0075501753 0.0067584621 -329.57251 0 1697100 -329.57251 -329.57251 3.7811519e-05 4.5995015e-05 -3.0910431e-05 9.8349974e-05 -329.57251 0 1697200 -329.57251 -329.57251 1.669328e-07 5.5024278e-07 1.5261808e-06 -1.5756252e-06 -329.57251 0 1697300 -329.57251 -329.57251 3.1207673e-09 -6.2547838e-08 -5.6338358e-08 1.282485e-07 -329.57251 0 1697318 -329.57251 -329.57251 -1.0345404e-08 -7.0279998e-09 -1.0822309e-08 -1.3185904e-08 -329.57251 0 Loop time of 0.873162 on 1 procs for 1109 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571842869 -329.572505724 -329.572505724 Force two-norm initial, final = 0.433674 3.35945e-11 Force max component initial, final = 0.418412 1.63844e-11 Final line search alpha, max atom move = 1 1.63844e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74696 | 0.74696 | 0.74696 | 0.0 | 85.55 Neigh | 0.016488 | 0.016488 | 0.016488 | 0.0 | 1.89 Comm | 0.024337 | 0.024337 | 0.024337 | 0.0 | 2.79 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.03 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.11 Other | | 0.08416 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697318 -329.56081 -329.56081 64.952454 17.186685 13.701568 163.96911 -329.56081 0 1697400 -329.56098 -329.56098 2.794046 0.40457861 1.2989062 6.6786532 -329.56098 0 1697500 -329.56098 -329.56098 0.16969223 0.088901746 0.13930781 0.28086713 -329.56098 0 1697600 -329.56098 -329.56098 0.025454536 0.066394388 0.043735444 -0.033766224 -329.56098 0 1697700 -329.56098 -329.56098 -0.0090181971 -0.010488301 -0.016334458 -0.0002318314 -329.56098 0 1697800 -329.56098 -329.56098 -0.10659842 -0.043361089 -0.099261812 -0.17717237 -329.56098 0 1697900 -329.56098 -329.56098 0.0017684556 0.01205205 0.019733242 -0.026479925 -329.56098 0 1698000 -329.56098 -329.56098 0.0024879266 0.0019367741 -0.0017157891 0.0072427947 -329.56098 0 1698100 -329.56098 -329.56098 2.9404873e-08 2.5452766e-08 -6.8128251e-07 7.4404436e-07 -329.56098 0 1698166 -329.56098 -329.56098 7.4872982e-08 2.2706134e-09 3.086839e-08 1.9147994e-07 -329.56098 0 Loop time of 1.37037 on 1 procs for 848 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 = -329.560812734 -329.560983786 -329.560983786 Force two-norm initial, final = 0.212793 2.62468e-10 Force max component initial, final = 0.203766 2.37956e-10 Final line search alpha, max atom move = 1 2.37956e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 83.05 Neigh | 0.019375 | 0.019375 | 0.019375 | 0.0 | 1.41 Comm | 0.052353 | 0.052353 | 0.052353 | 0.0 | 3.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.06 Other | | 0.1595 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698166 -329.56202 -329.56202 -6.0183155 -1.0483575 -2.4334699 -14.573119 -329.56202 0 1698200 -329.56203 -329.56203 1.8655424 1.5675403 -0.83724816 4.8663352 -329.56203 0 1698300 -329.56203 -329.56203 -0.39923286 -0.29264695 -0.28652814 -0.61852349 -329.56203 0 1698400 -329.56203 -329.56203 -0.54124857 -0.72552487 -0.20892745 -0.6892934 -329.56203 0 1698500 -329.56203 -329.56203 -0.46423846 -0.35243935 -0.363922 -0.67635403 -329.56203 0 1698600 -329.56203 -329.56203 -0.012575383 -0.014882449 -0.022983186 0.00013948626 -329.56203 0 1698700 -329.56203 -329.56203 -0.00022178835 -0.0016476686 5.5542843e-05 0.0009267607 -329.56203 0 1698800 -329.56203 -329.56203 0.0014537592 0.0020695762 0.00087468791 0.0014170134 -329.56203 0 1698900 -329.56203 -329.56203 1.9030278e-05 3.8331093e-05 -3.6956309e-07 1.9129305e-05 -329.56203 0 1698998 -329.56203 -329.56203 -8.295721e-09 -3.7023282e-09 -1.2822389e-08 -8.3624461e-09 -329.56203 0 Loop time of 0.99826 on 1 procs for 832 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 = -329.562019046 -329.56203494 -329.56203494 Force two-norm initial, final = 0.0248183 2.25815e-11 Force max component initial, final = 0.0181112 1.59354e-11 Final line search alpha, max atom move = 1 1.59354e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82136 | 0.82136 | 0.82136 | 0.0 | 82.28 Neigh | 0.021279 | 0.021279 | 0.021279 | 0.0 | 2.13 Comm | 0.019754 | 0.019754 | 0.019754 | 0.0 | 1.98 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.09 Other | | 0.1348 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1698998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698998 -329.5754 -329.5754 -73.928088 -16.800735 -18.440765 -186.54276 -329.5754 0 1699000 -329.57542 -329.57542 -14.302932 -24.442248 -24.692381 6.2258337 -329.57542 0 1699100 -329.57563 -329.57563 -1.7324168 -2.1749477 -2.5807448 -0.44155804 -329.57563 0 1699200 -329.57563 -329.57563 0.12028391 -0.046277673 0.36776977 0.039359632 -329.57563 0 1699300 -329.57563 -329.57563 0.081922816 0.085709188 0.33519102 -0.17513176 -329.57563 0 1699400 -329.57563 -329.57563 0.010792935 0.51956654 0.091588822 -0.57877656 -329.57563 0 1699411 -329.57563 -329.57563 -0.062649233 -0.090738616 -0.05462733 -0.042581752 -329.57563 0 Loop time of 0.692814 on 1 procs for 413 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.575404964 -329.575630213 -329.575630213 Force two-norm initial, final = 0.241935 0.000178548 Force max component initial, final = 0.231831 0.00011276 Final line search alpha, max atom move = 1 0.00011276 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60499 | 0.60499 | 0.60499 | 0.0 | 87.32 Neigh | 0.014999 | 0.014999 | 0.014999 | 0.0 | 2.16 Comm | 0.026509 | 0.026509 | 0.026509 | 0.0 | 3.83 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.07 Other | | 0.04574 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1699411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699411 -329.6005 -329.6005 -125.39211 -2.7632741 -30.751569 -342.66148 -329.6005 0 1699500 -329.60124 -329.60124 2.4720337 1.4884512 3.4619768 2.465673 -329.60124 0 1699600 -329.60125 -329.60125 0.090519315 -0.44931689 -0.23799719 0.95887203 -329.60125 0 1699700 -329.60125 -329.60125 -0.0030074803 0.046288626 -0.060171239 0.004860172 -329.60125 0 1699800 -329.60125 -329.60125 -0.0019616037 -0.0019686185 -0.0018814555 -0.002034737 -329.60125 0 1699900 -329.60125 -329.60125 -3.846494e-05 -9.9428539e-06 -7.3761614e-05 -3.169035e-05 -329.60125 0 1700000 -329.60125 -329.60125 5.5674704e-08 -1.8432531e-07 2.8247479e-07 6.8874624e-08 -329.60125 0 1700100 -329.60125 -329.60125 4.0612786e-09 1.7063488e-08 2.5329728e-08 -3.0209381e-08 -329.60125 0 1700132 -329.60125 -329.60125 -6.7007604e-09 -8.3546472e-09 -5.7233578e-09 -6.0242762e-09 -329.60125 0 Loop time of 0.723291 on 1 procs for 721 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 = -329.600504932 -329.601246101 -329.601246101 Force two-norm initial, final = 0.441814 1.4948e-11 Force max component initial, final = 0.425821 1.03807e-11 Final line search alpha, max atom move = 1 1.03807e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61216 | 0.61216 | 0.61216 | 0.0 | 84.64 Neigh | 0.019889 | 0.019889 | 0.019889 | 0.0 | 2.75 Comm | 0.03108 | 0.03108 | 0.03108 | 0.0 | 4.30 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.10 Other | | 0.05927 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 1700132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700132 -329.63656 -329.63656 -166.16499 26.526027 -37.131243 -487.88975 -329.63656 0 1700200 -329.63805 -329.63805 2.2697088 0.45417015 -1.4025468 7.757503 -329.63805 0 1700300 -329.63807 -329.63807 -0.21143639 -0.7095557 0.40441008 -0.32916355 -329.63807 0 1700400 -329.63807 -329.63807 -0.36760958 -0.91419241 0.052774902 -0.24141124 -329.63807 0 1700500 -329.63807 -329.63807 0.42187876 0.28914747 0.32423784 0.65225097 -329.63807 0 1700600 -329.63807 -329.63807 0.00032512798 -0.00012468991 0.0091708565 -0.0080707827 -329.63807 0 1700700 -329.63807 -329.63807 -3.182685e-06 -0.00024213216 3.8344366e-05 0.00019423974 -329.63807 0 1700772 -329.63807 -329.63807 1.017837e-05 3.3811847e-05 9.2164172e-06 -1.2493156e-05 -329.63807 0 Loop time of 0.975484 on 1 procs for 640 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 = -329.636555093 -329.638071481 -329.638071481 Force two-norm initial, final = 0.628994 4.9246e-08 Force max component initial, final = 0.606221 4.2003e-08 Final line search alpha, max atom move = 1 4.2003e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79301 | 0.79301 | 0.79301 | 0.0 | 81.29 Neigh | 0.055708 | 0.055708 | 0.055708 | 0.0 | 5.71 Comm | 0.061738 | 0.061738 | 0.061738 | 0.0 | 6.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.06423 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 1700772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700772 -329.68293 -329.68293 -207.57122 46.096385 -37.591768 -631.21827 -329.68293 0 1700800 -329.68536 -329.68536 -11.790212 24.782681 -36.017529 -24.135788 -329.68536 0 1700900 -329.6855 -329.6855 -3.9956373 -11.76154 -3.0408173 2.8154456 -329.6855 0 1701000 -329.68551 -329.68551 -0.47018488 -1.4279299 1.0296964 -1.0123211 -329.68551 0 1701100 -329.68551 -329.68551 0.010262717 -0.0086668071 -0.00013383961 0.039588799 -329.68551 0 1701200 -329.68551 -329.68551 9.5967108e-05 0.00092088819 0.0021573085 -0.0027902953 -329.68551 0 1701300 -329.68551 -329.68551 2.7860185e-07 -1.1489919e-05 8.3624274e-06 3.9632967e-06 -329.68551 0 1701400 -329.68551 -329.68551 2.9933214e-09 8.9028096e-09 6.8640246e-09 -6.78687e-09 -329.68551 0 1701423 -329.68551 -329.68551 -4.6610275e-10 -2.5057059e-08 2.9898354e-09 2.0668916e-08 -329.68551 0 Loop time of 0.792322 on 1 procs for 651 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 = -329.68293226 -329.685508882 -329.685508882 Force two-norm initial, final = 0.813475 4.062e-11 Force max component initial, final = 0.784187 3.11199e-11 Final line search alpha, max atom move = 1 3.11199e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61417 | 0.61417 | 0.61417 | 0.0 | 77.52 Neigh | 0.032082 | 0.032082 | 0.032082 | 0.0 | 4.05 Comm | 0.045698 | 0.045698 | 0.045698 | 0.0 | 5.77 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.09959 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1701423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701423 -329.73945 -329.73945 -253.25285 49.177644 -33.672728 -775.26347 -329.73945 0 1701500 -329.74337 -329.74337 -27.412042 -51.131839 -16.161018 -14.94327 -329.74337 0 1701600 -329.7434 -329.7434 -3.1849578 -5.0606317 -1.1254568 -3.3687849 -329.7434 0 1701700 -329.7434 -329.7434 -0.54052669 -0.65929785 -0.74051919 -0.22176303 -329.7434 0 1701800 -329.7434 -329.7434 0.081650622 0.11358964 0.05241655 0.078945673 -329.7434 0 1701900 -329.7434 -329.7434 0.018664382 -0.09345047 -0.079242986 0.2286866 -329.7434 0 1702000 -329.7434 -329.7434 0.17555193 0.10230988 0.049468519 0.3748774 -329.7434 0 1702100 -329.7434 -329.7434 0.064020271 0.14516841 0.069245308 -0.022352904 -329.7434 0 1702200 -329.7434 -329.7434 0.0054733305 0.0099137982 -0.010120476 0.01662667 -329.7434 0 1702300 -329.7434 -329.7434 -3.694567e-05 6.8404764e-05 -5.7154054e-05 -0.00012208772 -329.7434 0 1702400 -329.7434 -329.7434 4.4597908e-06 4.2227817e-06 4.7896987e-06 4.366892e-06 -329.7434 0 1702500 -329.7434 -329.7434 -2.3005158e-08 -1.026734e-07 -7.6492684e-08 1.1015061e-07 -329.7434 0 1702600 -329.7434 -329.7434 -6.0954424e-10 4.1106113e-09 -1.316494e-08 7.2256956e-09 -329.7434 0 1702670 -329.7434 -329.7434 4.6615011e-09 2.4935337e-09 4.9520708e-09 6.5388987e-09 -329.7434 0 Loop time of 1.77215 on 1 procs for 1247 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 = -329.73945035 -329.743403205 -329.743403205 Force two-norm initial, final = 0.99722 1.27481e-11 Force max component initial, final = 0.962948 8.12264e-12 Final line search alpha, max atom move = 1 8.12264e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4463 | 1.4463 | 1.4463 | 0.0 | 81.61 Neigh | 0.047861 | 0.047861 | 0.047861 | 0.0 | 2.70 Comm | 0.048253 | 0.048253 | 0.048253 | 0.0 | 2.72 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.08 Other | | 0.2281 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1702670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702670 -329.80634 -329.80634 -303.09378 36.621382 -29.173595 -916.72913 -329.80634 0 1702700 -329.81165 -329.81165 8.8380303 7.1428364 32.376205 -13.004951 -329.81165 0 1702800 -329.81194 -329.81194 2.7501915 15.142654 -3.5140403 -3.3780396 -329.81194 0 1702900 -329.81198 -329.81198 -0.44982762 -0.45617851 -0.65158836 -0.241716 -329.81198 0 1703000 -329.81198 -329.81198 -0.48375688 -0.72878239 0.30251989 -1.0250081 -329.81198 0 1703100 -329.81198 -329.81198 -0.0043416788 0.0084965025 0.0088478481 -0.030369387 -329.81198 0 1703200 -329.81198 -329.81198 -0.00035213326 -0.00033639102 -0.00078126719 6.1258415e-05 -329.81198 0 1703300 -329.81198 -329.81198 -0.00011295519 -9.7652596e-05 -0.00015454147 -8.6671496e-05 -329.81198 0 1703400 -329.81198 -329.81198 -3.8635509e-07 -3.5730376e-07 -4.033337e-07 -3.9842781e-07 -329.81198 0 1703500 -329.81198 -329.81198 1.9482803e-08 3.4819199e-08 2.9940791e-08 -6.3115816e-09 -329.81198 0 1703521 -329.81198 -329.81198 1.0417793e-09 8.91179e-09 1.4007365e-08 -1.9793817e-08 -329.81198 0 Loop time of 1.12128 on 1 procs for 851 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.806335449 -329.811979463 -329.811979463 Force two-norm initial, final = 1.17691 3.23181e-11 Force max component initial, final = 1.13838 2.45827e-11 Final line search alpha, max atom move = 1 2.45827e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93453 | 0.93453 | 0.93453 | 0.0 | 83.34 Neigh | 0.065965 | 0.065965 | 0.065965 | 0.0 | 5.88 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 3.22 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.08 Other | | 0.08365 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1703521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703521 -329.88408 -329.88408 -354.97874 8.59614 -27.989486 -1045.5429 -329.88408 0 1703600 -329.89157 -329.89157 -1.8293538 -6.0010483 -2.3557139 2.8687007 -329.89157 0 1703700 -329.89164 -329.89164 5.4106291 9.2272579 1.9364906 5.0681386 -329.89164 0 1703800 -329.89164 -329.89164 0.20566153 0.30386644 0.09756102 0.21555713 -329.89164 0 1703900 -329.89164 -329.89164 0.0096597854 0.0098505918 0.0091363794 0.009992385 -329.89164 0 1703921 -329.89164 -329.89164 -0.0039139171 -0.0027889833 -0.0044468761 -0.0045058919 -329.89164 0 Loop time of 0.376734 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.88407801 -329.891637005 -329.891637005 Force two-norm initial, final = 1.34129 1.17604e-05 Force max component initial, final = 1.29796 5.59454e-06 Final line search alpha, max atom move = 1 5.59454e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28498 | 0.28498 | 0.28498 | 0.0 | 75.64 Neigh | 0.044544 | 0.044544 | 0.044544 | 0.0 | 11.82 Comm | 0.013029 | 0.013029 | 0.013029 | 0.0 | 3.46 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.11 Other | | 0.03366 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1703921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703921 -329.97292 -329.97292 -401.13926 -28.917608 -28.965586 -1145.5346 -329.97292 0 1704000 -329.98222 -329.98222 -7.0530759 3.7101643 -4.8702091 -19.999183 -329.98222 0 1704100 -329.98237 -329.98237 -1.0505389 -0.58716773 -1.334404 -1.2300451 -329.98237 0 1704200 -329.98237 -329.98237 -0.71869022 -0.72010008 -1.0063792 -0.42959138 -329.98237 0 1704300 -329.98237 -329.98237 1.1436251 0.5874166 0.87727249 1.9661863 -329.98237 0 1704400 -329.98237 -329.98237 0.059034717 0.12330669 -0.026270395 0.08006786 -329.98237 0 1704500 -329.98237 -329.98237 -0.17987472 -0.2450838 -0.1405816 -0.15395874 -329.98237 0 1704550 -329.98237 -329.98237 -0.045049364 -0.087813189 -0.013249776 -0.034085126 -329.98237 0 Loop time of 0.969727 on 1 procs for 629 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.972915083 -329.982368255 -329.982368255 Force two-norm initial, final = 1.47121 0.000145904 Force max component initial, final = 1.42161 0.000108917 Final line search alpha, max atom move = 1 0.000108917 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78441 | 0.78441 | 0.78441 | 0.0 | 80.89 Neigh | 0.039122 | 0.039122 | 0.039122 | 0.0 | 4.03 Comm | 0.018644 | 0.018644 | 0.018644 | 0.0 | 1.92 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.1267 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 99 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 : 1704550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704550 -330.07173 -330.07173 -428.51909 -60.829001 -22.58625 -1202.142 -330.07173 0 1704600 -330.0824 -330.0824 -124.91935 -38.048342 -141.26654 -195.44315 -330.0824 0 1704700 -330.08269 -330.08269 -4.0354374 -3.2818871 -3.2196703 -5.6047548 -330.08269 0 1704800 -330.0827 -330.0827 0.78370943 0.43504184 1.2062795 0.70980699 -330.0827 0 1704900 -330.0827 -330.0827 1.3178159 -0.031659588 2.0732701 1.9118372 -330.0827 0 1705000 -330.0827 -330.0827 0.25027775 0.5227654 0.1414886 0.086579242 -330.0827 0 1705100 -330.0827 -330.0827 -3.4061879e-05 -6.722422e-05 0.00016032503 -0.00019528645 -330.0827 0 1705200 -330.0827 -330.0827 -1.8214876e-08 1.2220016e-06 -8.7273142e-07 -4.0391478e-07 -330.0827 0 1705234 -330.0827 -330.0827 -4.6899917e-08 -3.1990284e-07 -3.1068364e-07 4.8988673e-07 -330.0827 0 Loop time of 0.716272 on 1 procs for 684 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 = -330.071734844 -330.082700941 -330.082700941 Force two-norm initial, final = 1.54741 8.57055e-10 Force max component initial, final = 1.4913 6.07839e-10 Final line search alpha, max atom move = 1 6.07839e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56282 | 0.56282 | 0.56282 | 0.0 | 78.58 Neigh | 0.045152 | 0.045152 | 0.045152 | 0.0 | 6.30 Comm | 0.03546 | 0.03546 | 0.03546 | 0.0 | 4.95 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.10 Other | | 0.072 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705234 -330.17689 -330.17689 -428.76775 -78.885173 0.83276136 -1208.2508 -330.17689 0 1705300 -330.18846 -330.18846 -18.631679 -19.916354 -15.965926 -20.012759 -330.18846 0 1705400 -330.18867 -330.18867 -1.7709555 -3.3088568 0.79096502 -2.7949748 -330.18867 0 1705500 -330.18867 -330.18867 -0.35187155 0.56237122 0.11785341 -1.7358393 -330.18867 0 1705600 -330.18867 -330.18867 0.16161349 0.13543128 0.134773 0.21463617 -330.18867 0 1705700 -330.18867 -330.18867 0.0035675605 0.011327287 -0.005621979 0.004997374 -330.18867 0 1705723 -330.18867 -330.18867 -0.00014024345 -0.00010346397 -9.1228937e-05 -0.00022603743 -330.18867 0 Loop time of 0.837723 on 1 procs for 489 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 = -330.176894168 -330.188671528 -330.188671528 Force two-norm initial, final = 1.55887 3.86866e-07 Force max component initial, final = 1.49831 2.80367e-07 Final line search alpha, max atom move = 1 2.80367e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67728 | 0.67728 | 0.67728 | 0.0 | 80.85 Neigh | 0.079659 | 0.079659 | 0.079659 | 0.0 | 9.51 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 3.11 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.05408 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1705723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705723 -330.28215 -330.28215 -407.50718 -98.884789 37.519951 -1161.1567 -330.28215 0 1705800 -330.29372 -330.29372 -9.151548 -1.0045061 -35.660103 9.2099648 -330.29372 0 1705900 -330.29383 -330.29383 -0.38350164 0.079384332 -1.1866366 -0.043252636 -330.29383 0 1706000 -330.29383 -330.29383 -0.31793637 -0.36543955 -0.30492667 -0.28344289 -330.29383 0 1706100 -330.29383 -330.29383 0.0095847033 0.017429706 -0.00060021952 0.011924623 -330.29383 0 1706200 -330.29383 -330.29383 9.4720424e-05 -0.0021515973 0.0031477145 -0.00071195587 -330.29383 0 1706300 -330.29383 -330.29383 -8.6359067e-05 -9.8549628e-05 -0.00010071728 -5.9810298e-05 -330.29383 0 1706396 -330.29383 -330.29383 2.8179122e-07 8.9696746e-07 -2.2233454e-08 -2.9360338e-08 -330.29383 0 Loop time of 1.0914 on 1 procs for 673 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 = -330.28214995 -330.29382674 -330.29382674 Force two-norm initial, final = 1.50324 1.12432e-09 Force max component initial, final = 1.43938 1.11128e-09 Final line search alpha, max atom move = 1 1.11128e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89524 | 0.89524 | 0.89524 | 0.0 | 82.03 Neigh | 0.034512 | 0.034512 | 0.034512 | 0.0 | 3.16 Comm | 0.049853 | 0.049853 | 0.049853 | 0.0 | 4.57 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.06 Other | | 0.1111 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 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 : 1706396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706396 -330.37972 -330.37972 -369.07785 -135.22003 77.894108 -1049.9076 -330.37972 0 1706400 -330.38299 -330.38299 -1007.7209 -1039.6829 -1838.2715 -145.20835 -330.38299 0 1706500 -330.39011 -330.39011 -4.8114329 2.1653061 -6.6375588 -9.962046 -330.39011 0 1706600 -330.39015 -330.39015 0.54176948 0.42364387 0.45887464 0.74278994 -330.39015 0 1706700 -330.39015 -330.39015 0.91731097 1.1723117 0.71241723 0.86720401 -330.39015 0 1706800 -330.39015 -330.39015 -0.048796361 0.054276734 -0.075177372 -0.12548845 -330.39015 0 1706900 -330.39015 -330.39015 -0.19672873 -0.28798227 -0.25606712 -0.046136796 -330.39015 0 1707000 -330.39015 -330.39015 0.047422419 -0.042264913 0.071818321 0.11271385 -330.39015 0 1707100 -330.39015 -330.39015 0.0016234042 -0.028365315 -0.0020160493 0.035251577 -330.39015 0 1707200 -330.39015 -330.39015 1.7315731e-06 0.00011905019 -0.00013456176 2.0706294e-05 -330.39015 0 1707213 -330.39015 -330.39015 1.8296917e-07 1.7949135e-07 -3.4187425e-07 7.1129043e-07 -330.39015 0 Loop time of 1.15549 on 1 procs for 817 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379715553 -330.390149648 -330.390149648 Force two-norm initial, final = 1.3698 1.36632e-08 Force max component initial, final = 1.30104 3.2413e-09 Final line search alpha, max atom move = 1 3.2413e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98129 | 0.98129 | 0.98129 | 0.0 | 84.92 Neigh | 0.052573 | 0.052573 | 0.052573 | 0.0 | 4.55 Comm | 0.020673 | 0.020673 | 0.020673 | 0.0 | 1.79 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.07 Other | | 0.09996 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 89 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 : 1707213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707213 -330.46133 -330.46133 -302.59906 -176.29333 118.42504 -849.92888 -330.46133 0 1707300 -330.46903 -330.46903 -1.6039773 28.544979 -7.4690723 -25.887838 -330.46903 0 1707400 -330.46909 -330.46909 -0.23667265 -0.078751522 2.1787795 -2.8100459 -330.46909 0 1707500 -330.46909 -330.46909 0.37553669 0.86446198 0.17276262 0.089385458 -330.46909 0 1707600 -330.46909 -330.46909 0.79080452 0.25167528 0.17442178 1.9463165 -330.46909 0 1707700 -330.46909 -330.46909 0.02507459 0.087472335 0.11033748 -0.12258604 -330.46909 0 1707800 -330.46909 -330.46909 -0.0013465851 0.018378116 -0.0083983356 -0.014019536 -330.46909 0 1707900 -330.46909 -330.46909 -0.059882003 -0.053112223 -0.04364693 -0.082886855 -330.46909 0 1708000 -330.46909 -330.46909 -0.00056594921 -0.0003971607 -0.00074128342 -0.00055940352 -330.46909 0 1708100 -330.46909 -330.46909 -1.9962056e-08 -9.4883772e-08 3.6085732e-09 3.1389031e-08 -330.46909 0 1708197 -330.46909 -330.46909 2.1983784e-08 3.0272856e-08 1.8154459e-08 1.7524038e-08 -330.46909 0 Loop time of 1.56667 on 1 procs for 984 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 = -330.461327984 -330.469091617 -330.469091617 Force two-norm initial, final = 1.13072 4.991e-11 Force max component initial, final = 1.05291 3.74907e-11 Final line search alpha, max atom move = 1 3.74907e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.304 | 1.304 | 1.304 | 0.0 | 83.23 Neigh | 0.051 | 0.051 | 0.051 | 0.0 | 3.26 Comm | 0.087167 | 0.087167 | 0.087167 | 0.0 | 5.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.07 Other | | 0.1233 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708197 -330.5196 -330.5196 -192.89607 -193.31238 158.38896 -543.7648 -330.5196 0 1708200 -330.52 -330.52 218.60295 332.52887 -81.475966 404.75595 -330.52 0 1708300 -330.5234 -330.5234 -2.6861729 -1.884408 -2.9742613 -3.1998493 -330.5234 0 1708400 -330.52341 -330.52341 -6.5465517 -7.0424821 -4.7635179 -7.833655 -330.52341 0 1708500 -330.52341 -330.52341 -0.022944181 -0.028402564 -0.022222858 -0.018207121 -330.52341 0 1708600 -330.52341 -330.52341 0.0021959251 0.0025286744 0.0069964009 -0.0029373 -330.52341 0 1708700 -330.52341 -330.52341 5.2026074e-08 6.7025114e-08 -7.9519834e-09 9.7005093e-08 -330.52341 0 1708800 -330.52341 -330.52341 1.1570324e-08 1.162714e-08 1.149931e-08 1.1584521e-08 -330.52341 0 1708810 -330.52341 -330.52341 2.2689645e-09 4.3634984e-09 8.4015422e-09 -5.9581471e-09 -330.52341 0 Loop time of 1.0357 on 1 procs for 613 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 = -330.51960042 -330.523411655 -330.523411655 Force two-norm initial, final = 0.770506 2.23393e-11 Force max component initial, final = 0.673457 1.04003e-11 Final line search alpha, max atom move = 1 1.04003e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85162 | 0.85162 | 0.85162 | 0.0 | 82.23 Neigh | 0.053042 | 0.053042 | 0.053042 | 0.0 | 5.12 Comm | 0.032332 | 0.032332 | 0.032332 | 0.0 | 3.12 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.09797 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1708810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708810 -330.5505 -330.5505 -71.331905 -188.98523 193.23202 -218.2425 -330.5505 0 1708900 -330.55126 -330.55126 0.54066182 -1.1475691 1.5615216 1.208033 -330.55126 0 1709000 -330.55128 -330.55128 -1.9922448 -1.9708272 -2.6505301 -1.3553772 -330.55128 0 1709100 -330.55128 -330.55128 0.016141952 0.059819433 -0.027700888 0.016307311 -330.55128 0 1709200 -330.55128 -330.55128 -0.028338055 -0.047980739 -0.024711151 -0.012322276 -330.55128 0 1709300 -330.55128 -330.55128 -0.0004153565 -0.00046559054 -0.00040225175 -0.00037822721 -330.55128 0 1709400 -330.55128 -330.55128 -3.4021507e-05 -4.050602e-05 -2.648157e-05 -3.5076932e-05 -330.55128 0 1709500 -330.55128 -330.55128 -6.036494e-08 -6.0640887e-08 -1.0963767e-07 -1.0816265e-08 -330.55128 0 1709600 -330.55128 -330.55128 3.1512553e-08 4.1965106e-08 6.9330342e-08 -1.6757789e-08 -330.55128 0 1709642 -330.55128 -330.55128 2.258737e-09 1.4173211e-09 2.8494032e-09 2.5094866e-09 -330.55128 0 Loop time of 0.826978 on 1 procs for 832 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 = -330.550502816 -330.551275857 -330.551275857 Force two-norm initial, final = 0.439665 8.21982e-12 Force max component initial, final = 0.270245 3.52701e-12 Final line search alpha, max atom move = 1 3.52701e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68062 | 0.68062 | 0.68062 | 0.0 | 82.30 Neigh | 0.040082 | 0.040082 | 0.040082 | 0.0 | 4.85 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.61 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.10 Other | | 0.08373 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1709642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709642 -330.55583 -330.55583 -8.1360838 -210.36947 214.2691 -28.307879 -330.55583 0 1709700 -330.55594 -330.55594 -0.064646175 2.5659248 -1.6518741 -1.1079892 -330.55594 0 1709800 -330.55594 -330.55594 -1.0662896 -0.67697249 -2.0095675 -0.51232881 -330.55594 0 1709900 -330.55594 -330.55594 0.286086 0.58940517 0.064489294 0.20436353 -330.55594 0 1710000 -330.55594 -330.55594 0.00096607049 0.024052107 -0.055645013 0.034491117 -330.55594 0 1710100 -330.55594 -330.55594 0.00011374569 0.00021014885 0.00058773146 -0.00045664323 -330.55594 0 1710200 -330.55594 -330.55594 -5.5883438e-06 -8.1780647e-05 1.0742171e-05 5.4273446e-05 -330.55594 0 1710228 -330.55594 -330.55594 4.5199918e-06 -0.0003581452 -7.4942792e-06 0.00037919945 -330.55594 0 Loop time of 0.575858 on 1 procs for 586 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 = -330.555834753 -330.555940842 -330.555940842 Force two-norm initial, final = 0.373933 6.5049e-07 Force max component initial, final = 0.265306 4.69529e-07 Final line search alpha, max atom move = 1 4.69529e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50707 | 0.50707 | 0.50707 | 0.0 | 88.05 Neigh | 0.0058467 | 0.0058467 | 0.0058467 | 0.0 | 1.02 Comm | 0.014328 | 0.014328 | 0.014328 | 0.0 | 2.49 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.11 Other | | 0.04786 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1710228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710228 -330.54148 -330.54148 27.116916 -231.61082 220.9777 91.983868 -330.54148 0 1710300 -330.54169 -330.54169 7.7283655 6.8847704 10.343827 5.9564991 -330.54169 0 1710400 -330.54169 -330.54169 -0.057440636 0.006402625 -0.018402017 -0.16032252 -330.54169 0 1710500 -330.54169 -330.54169 -0.16953851 -0.15229665 0.049656819 -0.40597568 -330.54169 0 1710600 -330.54169 -330.54169 0.016022453 0.020130965 -0.010911779 0.038848174 -330.54169 0 1710700 -330.54169 -330.54169 -0.0015369643 0.00075395702 -0.0019902416 -0.0033746085 -330.54169 0 1710800 -330.54169 -330.54169 -2.2709289e-06 3.6207006e-05 -6.2767436e-05 1.9747643e-05 -330.54169 0 1710900 -330.54169 -330.54169 -2.9557486e-08 -3.0705339e-07 3.9302781e-07 -1.7464688e-07 -330.54169 0 1710925 -330.54169 -330.54169 1.2686647e-09 -3.0486587e-09 6.6418089e-10 6.1904719e-09 -330.54169 0 Loop time of 1.13971 on 1 procs for 697 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 = -330.541479171 -330.54168766 -330.54168766 Force two-norm initial, final = 0.414268 1.4396e-11 Force max component initial, final = 0.286776 7.66454e-12 Final line search alpha, max atom move = 1 7.66454e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98483 | 0.98483 | 0.98483 | 0.0 | 86.41 Neigh | 0.0037374 | 0.0037374 | 0.0037374 | 0.0 | 0.33 Comm | 0.033623 | 0.033623 | 0.033623 | 0.0 | 2.95 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.07 Other | | 0.1166 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1710925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710925 -330.54563 -330.54563 -8.0469173 -1.4591586 4.0732443 -26.754838 -330.54563 0 1711000 -330.54564 -330.54564 -0.15208618 -1.7950749 0.84043919 0.49837713 -330.54564 0 1711100 -330.54564 -330.54564 -0.001698765 -0.0074822595 0.0035578544 -0.0011718899 -330.54564 0 1711167 -330.54564 -330.54564 -2.8620274e-05 -0.00016536547 0.00021110378 -0.00013159913 -330.54564 0 Loop time of 0.195882 on 1 procs for 242 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 = -330.545632352 -330.545642124 -330.545642124 Force two-norm initial, final = 0.0352392 4.20128e-07 Force max component initial, final = 0.0331282 2.61386e-07 Final line search alpha, max atom move = 1 2.61386e-07 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16879 | 0.16879 | 0.16879 | 0.0 | 86.17 Neigh | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.65 Comm | 0.006001 | 0.006001 | 0.006001 | 0.0 | 3.06 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.13 Other | | 0.01953 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1711167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711167 -330.51801 -330.51801 47.77952 -237.06624 213.90583 166.49897 -330.51801 0 1711200 -330.51845 -330.51845 -8.0852921 -7.4222567 -6.2654506 -10.568169 -330.51845 0 1711300 -330.51846 -330.51846 0.10851509 -1.2446074 0.45934294 1.1108098 -330.51846 0 1711400 -330.51846 -330.51846 0.0038824043 0.00047681869 -0.0020448576 0.013215252 -330.51846 0 1711500 -330.51846 -330.51846 -0.0039110669 -0.0044008395 -0.0038931594 -0.0034392016 -330.51846 0 1711600 -330.51846 -330.51846 -1.0162545e-05 -1.267023e-05 -6.1850936e-06 -1.1632311e-05 -330.51846 0 1711700 -330.51846 -330.51846 4.6872866e-08 4.1985547e-08 1.0444691e-07 -5.8138535e-09 -330.51846 0 1711751 -330.51846 -330.51846 3.4188423e-09 3.850013e-09 1.9192543e-09 4.4872596e-09 -330.51846 0 Loop time of 0.798621 on 1 procs for 584 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 = -330.518005882 -330.518464396 -330.518464396 Force two-norm initial, final = 0.451154 9.11533e-12 Force max component initial, final = 0.293536 5.55563e-12 Final line search alpha, max atom move = 1 5.55563e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69446 | 0.69446 | 0.69446 | 0.0 | 86.96 Neigh | 0.017042 | 0.017042 | 0.017042 | 0.0 | 2.13 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 1.85 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.08 Other | | 0.07162 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 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 : 1711751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711751 -330.48288 -330.48288 62.38938 -222.74142 195.66809 214.24147 -330.48288 0 1711800 -330.48352 -330.48352 -6.3817328 -7.4630459 -1.8647318 -9.8174209 -330.48352 0 1711900 -330.48354 -330.48354 0.14451349 -0.5636284 0.53517303 0.46199583 -330.48354 0 1712000 -330.48354 -330.48354 -0.016224579 -0.14262875 -0.018099132 0.11205414 -330.48354 0 1712100 -330.48354 -330.48354 -0.00266162 0.0049470905 -0.065900986 0.052969035 -330.48354 0 1712200 -330.48354 -330.48354 0.0025724041 0.0034308806 0.0018891608 0.0023971709 -330.48354 0 1712300 -330.48354 -330.48354 -3.6322564e-07 5.8032795e-06 -2.458094e-07 -6.647147e-06 -330.48354 0 1712400 -330.48354 -330.48354 -3.0809462e-08 -5.2223059e-08 -7.0372936e-08 3.0167609e-08 -330.48354 0 1712500 -330.48354 -330.48354 -3.243636e-09 2.189966e-09 1.1322519e-08 -2.3243393e-08 -330.48354 0 1712559 -330.48354 -330.48354 -9.831805e-09 -6.9611342e-09 -1.2763e-08 -9.7712807e-09 -330.48354 0 Loop time of 1.02836 on 1 procs for 808 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 = -330.482882833 -330.483542342 -330.483542342 Force two-norm initial, final = 0.461358 2.28921e-11 Force max component initial, final = 0.275812 1.58017e-11 Final line search alpha, max atom move = 1 1.58017e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8478 | 0.8478 | 0.8478 | 0.0 | 82.44 Neigh | 0.058964 | 0.058964 | 0.058964 | 0.0 | 5.73 Comm | 0.034955 | 0.034955 | 0.034955 | 0.0 | 3.40 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.08 Other | | 0.08568 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 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 : 1712559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712559 -330.44549 -330.44549 72.498134 -186.98408 171.00547 233.47301 -330.44549 0 1712600 -330.44616 -330.44616 1.7713317 0.64115069 5.5530006 -0.8801562 -330.44616 0 1712700 -330.4462 -330.4462 3.3971367 0.25584301 5.7199637 4.2156033 -330.4462 0 1712800 -330.4462 -330.4462 0.53177834 -0.52187428 1.4174163 0.69979294 -330.4462 0 1712900 -330.4462 -330.4462 0.21802822 0.038987072 0.47054592 0.14455166 -330.4462 0 1713000 -330.4462 -330.4462 -0.015834813 -0.017613264 -0.017310696 -0.01258048 -330.4462 0 1713067 -330.4462 -330.4462 1.4314394e-05 0.00010667831 1.1959143e-05 -7.5694269e-05 -330.4462 0 Loop time of 0.583259 on 1 procs for 508 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 = -330.44548883 -330.446202929 -330.446202929 Force two-norm initial, final = 0.437177 2.40921e-07 Force max component initial, final = 0.289117 1.32145e-07 Final line search alpha, max atom move = 1 1.32145e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46384 | 0.46384 | 0.46384 | 0.0 | 79.53 Neigh | 0.036615 | 0.036615 | 0.036615 | 0.0 | 6.28 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 2.36 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.06844 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1713067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713067 -330.41051 -330.41051 78.429076 -123.77067 139.39646 219.66144 -330.41051 0 1713100 -330.41109 -330.41109 3.5600008 -0.91636115 8.933357 2.6630066 -330.41109 0 1713200 -330.41111 -330.41111 2.4368853 6.8847666 -0.3782605 0.80414984 -330.41111 0 1713300 -330.41111 -330.41111 1.0774197 1.8211375 2.1799876 -0.76886605 -330.41111 0 1713400 -330.41112 -330.41112 0.52075295 -0.27490068 1.4068134 0.43034613 -330.41112 0 1713500 -330.41112 -330.41112 0.076041198 -0.1455992 0.062676504 0.31104629 -330.41112 0 1713600 -330.41112 -330.41112 0.050904191 0.049278157 0.035834852 0.067599563 -330.41112 0 1713700 -330.41112 -330.41112 0.01777538 -0.012267573 0.024016738 0.041576974 -330.41112 0 1713800 -330.41112 -330.41112 0.003216387 -0.0023726063 0.007217085 0.0048046821 -330.41112 0 1713900 -330.41112 -330.41112 -6.3626121e-05 -0.0003777956 -0.00046616137 0.00065307861 -330.41112 0 1714000 -330.41112 -330.41112 9.6528757e-07 2.4583679e-05 -2.1783996e-05 9.6179786e-08 -330.41112 0 1714100 -330.41112 -330.41112 1.2669247e-06 3.6164716e-06 -1.1038763e-06 1.288179e-06 -330.41112 0 1714200 -330.41112 -330.41112 -5.725625e-09 -1.3296185e-07 8.569535e-08 3.0089625e-08 -330.41112 0 1714221 -330.41112 -330.41112 -2.3704526e-09 -4.0189223e-09 -8.935265e-10 -2.198909e-09 -330.41112 0 Loop time of 1.41773 on 1 procs for 1154 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 = -330.410509846 -330.411115634 -330.411115634 Force two-norm initial, final = 0.368083 7.84427e-12 Force max component initial, final = 0.272032 4.97829e-12 Final line search alpha, max atom move = 1 4.97829e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 85.42 Neigh | 0.046668 | 0.046668 | 0.046668 | 0.0 | 3.29 Comm | 0.030076 | 0.030076 | 0.030076 | 0.0 | 2.12 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.09 Other | | 0.1285 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1714221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714221 -330.38196 -330.38196 78.754708 -40.538278 101.67485 175.12755 -330.38196 0 1714300 -330.38235 -330.38235 0.18624229 1.8262607 -1.2181582 -0.049375645 -330.38235 0 1714400 -330.38235 -330.38235 -0.27875445 -0.39539348 -0.12367299 -0.31719688 -330.38235 0 1714500 -330.38235 -330.38235 -0.21492607 -0.052436703 -0.30517797 -0.28716353 -330.38235 0 1714600 -330.38235 -330.38235 -0.029451692 -0.10102912 0.086064416 -0.073390372 -330.38235 0 1714700 -330.38235 -330.38235 -0.031126243 -0.028756145 -0.041387143 -0.023235442 -330.38235 0 1714780 -330.38235 -330.38235 -0.026828468 -0.02601272 -0.031577011 -0.022895672 -330.38235 0 Loop time of 0.789542 on 1 procs for 559 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381956809 -330.38235141 -330.38235141 Force two-norm initial, final = 0.266442 7.08603e-05 Force max component initial, final = 0.216896 3.91098e-05 Final line search alpha, max atom move = 1 3.91098e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66968 | 0.66968 | 0.66968 | 0.0 | 84.82 Neigh | 0.013815 | 0.013815 | 0.013815 | 0.0 | 1.75 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 1.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.08 Other | | 0.0907 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1714780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714780 -330.3629 -330.3629 58.538263 16.381366 57.520463 101.71296 -330.3629 0 1714800 -330.36305 -330.36305 9.2335603 6.4391141 4.8532256 16.408341 -330.36305 0 1714900 -330.36306 -330.36306 -0.19917009 -0.88542885 -0.4738 0.76171859 -330.36306 0 1715000 -330.36306 -330.36306 -0.13563059 -0.079313946 -0.362813 0.035235178 -330.36306 0 1715100 -330.36306 -330.36306 -0.078394955 -0.32613729 -0.098441937 0.18939436 -330.36306 0 1715200 -330.36306 -330.36306 0.19449139 0.12852186 0.29365643 0.16129588 -330.36306 0 1715300 -330.36306 -330.36306 0.00037970134 0.00044120247 0.00038816238 0.00030973916 -330.36306 0 1715400 -330.36306 -330.36306 4.8819086e-05 0.00022692548 -5.1135941e-05 -2.9332277e-05 -330.36306 0 1715416 -330.36306 -330.36306 2.4862194e-06 9.1788741e-06 5.6707596e-07 -2.2872918e-06 -330.36306 0 Loop time of 0.742026 on 1 procs for 636 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 = -330.362896681 -330.363058012 -330.363058012 Force two-norm initial, final = 0.154031 1.98144e-08 Force max component initial, final = 0.125981 1.13695e-08 Final line search alpha, max atom move = 1 1.13695e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6413 | 0.6413 | 0.6413 | 0.0 | 86.43 Neigh | 0.037168 | 0.037168 | 0.037168 | 0.0 | 5.01 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 2.01 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.08 Other | | 0.04792 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715416 -330.35489 -330.35489 6.667034 8.7118464 7.2011874 4.0880682 -330.35489 0 1715500 -330.3549 -330.3549 1.0574291 0.82815193 2.2095446 0.13459086 -330.3549 0 1715600 -330.3549 -330.3549 0.37175595 0.094526934 0.67283969 0.34790123 -330.3549 0 1715700 -330.3549 -330.3549 0.13425472 -0.015957482 0.10851328 0.31020836 -330.3549 0 1715800 -330.3549 -330.3549 0.041330993 0.031278611 0.034460603 0.058253767 -330.3549 0 1715900 -330.3549 -330.3549 0.0058148085 0.0073150139 0.0078235758 0.0023058359 -330.3549 0 1716000 -330.3549 -330.3549 6.2917362e-05 0.00055285922 -0.00038551329 2.1406162e-05 -330.3549 0 1716095 -330.3549 -330.3549 6.0564901e-06 7.1098748e-06 5.0023227e-06 6.0572728e-06 -330.3549 0 Loop time of 0.746747 on 1 procs for 679 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354886533 -330.354904001 -330.354904001 Force two-norm initial, final = 0.0222916 1.67956e-08 Force max component initial, final = 0.0107911 8.8067e-09 Final line search alpha, max atom move = 1 8.8067e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66681 | 0.66681 | 0.66681 | 0.0 | 89.30 Neigh | 0.0029593 | 0.0029593 | 0.0029593 | 0.0 | 0.40 Comm | 0.014219 | 0.014219 | 0.014219 | 0.0 | 1.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.08 Other | | 0.06201 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 1716095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716095 -330.35823 -330.35823 -58.419184 -29.838588 -44.678579 -100.74038 -330.35823 0 1716100 -330.35828 -330.35828 25.738559 -27.868652 50.133073 54.951257 -330.35828 0 1716200 -330.35831 -330.35831 0.26028319 -2.1592461 -0.52787654 3.4679722 -330.35831 0 1716300 -330.35831 -330.35831 -0.40443213 -0.71610825 -0.15075642 -0.34643172 -330.35831 0 1716400 -330.35831 -330.35831 -0.07312803 -0.36805859 0.29255589 -0.14388139 -330.35831 0 1716500 -330.35831 -330.35831 -0.22862644 -0.13321808 -0.27491106 -0.27775019 -330.35831 0 1716600 -330.35831 -330.35831 -0.00010243721 -0.00078108748 -0.0017650082 0.0022387841 -330.35831 0 1716700 -330.35831 -330.35831 -1.9090129e-06 8.7135178e-06 -3.5810996e-05 2.1370439e-05 -330.35831 0 1716800 -330.35831 -330.35831 -6.4334163e-07 -6.2357231e-07 -6.5783529e-07 -6.4861729e-07 -330.35831 0 1716876 -330.35831 -330.35831 3.3129412e-08 3.7364707e-08 2.8245838e-08 3.3777691e-08 -330.35831 0 Loop time of 0.784424 on 1 procs for 781 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 = -330.358230576 -330.358310219 -330.358310219 Force two-norm initial, final = 0.144165 8.65926e-11 Force max component initial, final = 0.124784 4.62805e-11 Final line search alpha, max atom move = 1 4.62805e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67136 | 0.67136 | 0.67136 | 0.0 | 85.59 Neigh | 0.02511 | 0.02511 | 0.02511 | 0.0 | 3.20 Comm | 0.016991 | 0.016991 | 0.016991 | 0.0 | 2.17 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.09 Other | | 0.0701 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1716876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716876 -330.37252 -330.37252 -104.65457 -29.474372 -91.857964 -192.63137 -330.37252 0 1716900 -330.37279 -330.37279 9.4531409 -8.4481114 15.254322 21.553212 -330.37279 0 1717000 -330.37285 -330.37285 -4.883735 0.079985986 -9.1738701 -5.557321 -330.37285 0 1717100 -330.37285 -330.37285 0.7613688 0.79390402 -0.0021319137 1.4923343 -330.37285 0 1717200 -330.37285 -330.37285 0.29693656 0.81586039 -0.20238453 0.27733382 -330.37285 0 1717300 -330.37285 -330.37285 0.0017040538 -0.22798297 0.2188991 0.014196034 -330.37285 0 1717400 -330.37285 -330.37285 -0.10854278 -0.11800335 -0.13073729 -0.076887699 -330.37285 0 1717500 -330.37285 -330.37285 0.00018629565 0.0019461227 -0.0015147852 0.00012754941 -330.37285 0 1717600 -330.37285 -330.37285 -0.00042370997 0.0011734976 0.00066140169 -0.0031060292 -330.37285 0 1717700 -330.37285 -330.37285 2.6673199e-07 -2.1722178e-06 -4.8921361e-06 7.8645498e-06 -330.37285 0 1717764 -330.37285 -330.37285 1.5497453e-07 1.5503009e-07 9.7897605e-08 2.119959e-07 -330.37285 0 Loop time of 1.52904 on 1 procs for 888 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 = -330.372522421 -330.372848946 -330.372848946 Force two-norm initial, final = 0.273316 3.47647e-10 Force max component initial, final = 0.238594 2.62582e-10 Final line search alpha, max atom move = 1 2.62582e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 80.42 Neigh | 0.062493 | 0.062493 | 0.062493 | 0.0 | 4.09 Comm | 0.051485 | 0.051485 | 0.051485 | 0.0 | 3.37 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.07 Other | | 0.1843 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1717764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717764 -330.3962 -330.3962 -121.77585 30.009889 -132.16859 -263.16886 -330.3962 0 1717800 -330.39679 -330.39679 -39.106256 -20.044483 -40.75327 -56.521015 -330.39679 0 1717900 -330.39683 -330.39683 -0.34520679 0.1948233 -0.50614918 -0.72429449 -330.39683 0 1718000 -330.39684 -330.39684 -0.25327528 0.01426235 -0.7725925 -0.0014956828 -330.39684 0 1718100 -330.39684 -330.39684 -0.12883902 -0.084368889 0.00010335508 -0.30225152 -330.39684 0 1718200 -330.39684 -330.39684 -0.082617261 -0.097373296 -0.078650782 -0.071827705 -330.39684 0 1718300 -330.39684 -330.39684 -0.059394111 -0.071119815 -0.031124928 -0.075937591 -330.39684 0 1718400 -330.39684 -330.39684 -0.00089064759 -0.00015326077 0.0019173067 -0.0044359887 -330.39684 0 1718500 -330.39684 -330.39684 -5.249101e-06 0.0029559214 0.0023031371 -0.0052748058 -330.39684 0 1718581 -330.39684 -330.39684 -5.6404995e-07 -5.6191969e-07 -5.5506056e-07 -5.7516961e-07 -330.39684 0 Loop time of 1.1132 on 1 procs for 817 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 = -330.396195159 -330.396835438 -330.396835438 Force two-norm initial, final = 0.375698 1.24451e-09 Force max component initial, final = 0.325928 7.12373e-10 Final line search alpha, max atom move = 1 7.12373e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92557 | 0.92557 | 0.92557 | 0.0 | 83.14 Neigh | 0.032151 | 0.032151 | 0.032151 | 0.0 | 2.89 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 1.91 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.08 Other | | 0.1331 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718581 -330.42641 -330.42641 -126.36754 104.00304 -167.93627 -315.16939 -330.42641 0 1718600 -330.42716 -330.42716 7.643294 -28.647181 22.75085 28.826212 -330.42716 0 1718700 -330.42735 -330.42735 2.0392517 4.9078359 -0.92313045 2.1330497 -330.42735 0 1718800 -330.42736 -330.42736 -0.0079894865 -0.26681019 -0.028606561 0.27144829 -330.42736 0 1718900 -330.42736 -330.42736 0.017520394 -0.051942374 0.022878596 0.081624961 -330.42736 0 1719000 -330.42736 -330.42736 0.0029778614 0.0030259684 0.0025898825 0.0033177332 -330.42736 0 1719084 -330.42736 -330.42736 3.8496698e-07 6.8012225e-07 9.1241696e-07 -4.3763828e-07 -330.42736 0 Loop time of 0.896469 on 1 procs for 503 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 = -330.426413528 -330.427358376 -330.427358376 Force two-norm initial, final = 0.47067 2.05588e-09 Force max component initial, final = 0.390281 1.12981e-09 Final line search alpha, max atom move = 1 1.12981e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74533 | 0.74533 | 0.74533 | 0.0 | 83.14 Neigh | 0.05795 | 0.05795 | 0.05795 | 0.0 | 6.46 Comm | 0.02648 | 0.02648 | 0.02648 | 0.0 | 2.95 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.06605 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 1719084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719084 -330.45966 -330.45966 -129.60927 155.88314 -200.29428 -344.41666 -330.45966 0 1719100 -330.46051 -330.46051 20.462125 71.53744 -38.906562 28.755498 -330.46051 0 1719200 -330.4608 -330.4608 -3.4277041 -5.7669431 -4.3120557 -0.20411343 -330.4608 0 1719300 -330.4608 -330.4608 0.48294147 0.28466482 0.70953977 0.45461983 -330.4608 0 1719400 -330.4608 -330.4608 0.09853332 0.31244222 0.099074653 -0.11591691 -330.4608 0 1719500 -330.4608 -330.4608 0.022244894 0.027390302 0.048754681 -0.0094103023 -330.4608 0 1719600 -330.4608 -330.4608 0.0062645307 0.016489407 -0.0019281085 0.0042322933 -330.4608 0 1719692 -330.4608 -330.4608 1.3091921e-06 7.8208122e-05 4.5389701e-05 -0.00011967025 -330.4608 0 Loop time of 0.959743 on 1 procs for 608 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 = -330.459659615 -330.460804281 -330.460804281 Force two-norm initial, final = 0.539624 1.86665e-07 Force max component initial, final = 0.426444 1.48193e-07 Final line search alpha, max atom move = 1 1.48193e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7119 | 0.7119 | 0.7119 | 0.0 | 74.18 Neigh | 0.075895 | 0.075895 | 0.075895 | 0.0 | 7.91 Comm | 0.061428 | 0.061428 | 0.061428 | 0.0 | 6.40 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.06 Other | | 0.1098 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719692 -330.49165 -330.49165 -122.90841 189.76652 -226.94446 -331.54729 -330.49165 0 1719700 -330.49236 -330.49236 -134.69042 -167.24365 -109.98342 -126.84419 -330.49236 0 1719800 -330.49272 -330.49272 -1.3810503 -0.64897488 -8.3405944 4.8464183 -330.49272 0 1719900 -330.49272 -330.49272 0.41519791 -0.0068736482 -0.041698499 1.2941659 -330.49272 0 1720000 -330.49272 -330.49272 0.41476665 0.61701541 0.1406627 0.48662183 -330.49272 0 1720100 -330.49272 -330.49272 -0.033632895 0.03125069 -0.15640219 0.024252813 -330.49272 0 1720200 -330.49272 -330.49272 0.0002496948 0.00030381459 0.00020129685 0.00024397296 -330.49272 0 1720300 -330.49272 -330.49272 -1.3206253e-05 -3.8101429e-06 -1.9643977e-05 -1.6164639e-05 -330.49272 0 1720399 -330.49272 -330.49272 -4.5992022e-08 9.900855e-07 -1.4958069e-06 3.6774531e-07 -330.49272 0 Loop time of 1.21097 on 1 procs for 707 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 = -330.491650933 -330.492724976 -330.492724976 Force two-norm initial, final = 0.558532 2.29212e-09 Force max component initial, final = 0.410453 1.85189e-09 Final line search alpha, max atom move = 1 1.85189e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 84.87 Neigh | 0.059103 | 0.059103 | 0.059103 | 0.0 | 4.88 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 1.53 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.1047 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1720399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720399 -330.51665 -330.51665 -94.339631 217.0813 -244.54962 -255.55057 -330.51665 0 1720400 -330.51674 -330.51674 157.52049 262.55264 86.447109 123.56172 -330.51674 0 1720500 -330.51733 -330.51733 4.6450364 -1.4717129 10.810554 4.5962686 -330.51733 0 1720600 -330.51734 -330.51734 -1.0994974 -1.1984433 -1.8696084 -0.23044038 -330.51734 0 1720700 -330.51734 -330.51734 -0.34330583 -0.56250277 -0.021358654 -0.44605606 -330.51734 0 1720800 -330.51734 -330.51734 -0.17369383 -0.14209196 -0.2317056 -0.14728394 -330.51734 0 1720900 -330.51734 -330.51734 -3.1524724e-05 -0.0011260595 0.00078187828 0.00024960702 -330.51734 0 1720988 -330.51734 -330.51734 -0.00027699635 -0.00030782678 -0.00028073972 -0.00024242256 -330.51734 0 Loop time of 0.492136 on 1 procs for 589 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 = -330.516646613 -330.517336967 -330.517336967 Force two-norm initial, final = 0.519098 6.19445e-07 Force max component initial, final = 0.316328 3.8086e-07 Final line search alpha, max atom move = 1 3.8086e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39387 | 0.39387 | 0.39387 | 0.0 | 80.03 Neigh | 0.039595 | 0.039595 | 0.039595 | 0.0 | 8.05 Comm | 0.014788 | 0.014788 | 0.014788 | 0.0 | 3.00 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.11 Other | | 0.04322 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1720988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720988 -330.52757 -330.52757 -39.525928 238.10862 -249.08209 -107.60431 -330.52757 0 1721000 -330.52778 -330.52778 -48.715751 -91.636799 -29.606869 -24.903584 -330.52778 0 1721100 -330.52781 -330.52781 -4.0042421 -2.7233789 -5.4988325 -3.7905149 -330.52781 0 1721200 -330.52781 -330.52781 -0.4937625 -0.44133773 -2.7648014 1.7248517 -330.52781 0 1721300 -330.52781 -330.52781 0.25173644 0.023574756 0.28245593 0.44917863 -330.52781 0 1721400 -330.52781 -330.52781 0.013985856 -0.02254084 0.024244946 0.040253462 -330.52781 0 1721500 -330.52781 -330.52781 0.011868831 0.013946755 0.0039533539 0.017706385 -330.52781 0 1721600 -330.52781 -330.52781 0.00022785903 -0.00012276756 0.00039331889 0.00041302575 -330.52781 0 1721632 -330.52781 -330.52781 -4.7802279e-05 -4.3229713e-05 -4.186808e-05 -5.8309045e-05 -330.52781 0 Loop time of 0.464404 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.5275703 -330.527810354 -330.527810354 Force two-norm initial, final = 0.448212 1.24409e-07 Force max component initial, final = 0.308291 7.21734e-08 Final line search alpha, max atom move = 1 7.21734e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40163 | 0.40163 | 0.40163 | 0.0 | 86.48 Neigh | 0.0064757 | 0.0064757 | 0.0064757 | 0.0 | 1.39 Comm | 0.013338 | 0.013338 | 0.013338 | 0.0 | 2.87 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.12 Other | | 0.04228 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 20 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721632 -330.51759 -330.51759 43.616283 251.88492 -237.2707 116.23463 -330.51759 0 1721700 -330.51787 -330.51787 5.4566421 9.3916162 11.400391 -4.4220815 -330.51787 0 1721800 -330.51787 -330.51787 1.6574575 1.7920366 1.1888133 1.9915227 -330.51787 0 1721900 -330.51787 -330.51787 -0.60853017 0.43761269 -0.31157973 -1.9516235 -330.51787 0 1722000 -330.51787 -330.51787 0.0040003047 -0.064182273 -0.15754666 0.23372985 -330.51787 0 1722100 -330.51787 -330.51787 0.0029947931 0.0016473205 -0.0044408146 0.011777873 -330.51787 0 1722200 -330.51787 -330.51787 0.00022103155 0.00060652382 5.7058201e-05 -4.8737059e-07 -330.51787 0 1722300 -330.51787 -330.51787 7.2029705e-05 0.00014260317 0.00012706975 -5.3583802e-05 -330.51787 0 1722355 -330.51787 -330.51787 -4.67224e-06 -3.9834374e-06 -4.6259765e-06 -5.4073061e-06 -330.51787 0 Loop time of 0.646162 on 1 procs for 723 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 = -330.517588295 -330.517874594 -330.517874594 Force two-norm initial, final = 0.454034 1.11751e-07 Force max component initial, final = 0.311748 2.90399e-08 Final line search alpha, max atom move = 1 2.90399e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55746 | 0.55746 | 0.55746 | 0.0 | 86.27 Neigh | 0.0099061 | 0.0099061 | 0.0099061 | 0.0 | 1.53 Comm | 0.015693 | 0.015693 | 0.015693 | 0.0 | 2.43 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.06234 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722355 -330.47993 -330.47993 231.31518 324.08822 -209.70468 579.56198 -330.47993 0 1722400 -330.48273 -330.48273 -1.5192589 -33.226044 -0.64485485 29.313122 -330.48273 0 1722500 -330.48285 -330.48285 -0.35574615 -0.24833393 -0.55103889 -0.26786563 -330.48285 0 1722600 -330.48285 -330.48285 0.067682852 0.16052804 0.11538456 -0.072864051 -330.48285 0 1722700 -330.48285 -330.48285 -0.03554572 -0.056640738 -0.024139879 -0.025856543 -330.48285 0 1722800 -330.48285 -330.48285 -4.9621896e-05 -7.0672203e-05 -3.466927e-05 -4.3524216e-05 -330.48285 0 1722900 -330.48285 -330.48285 2.9662632e-07 1.8322594e-06 2.9242679e-06 -3.8666483e-06 -330.48285 0 1723000 -330.48285 -330.48285 -2.8378893e-08 -2.9708569e-08 -3.4231951e-08 -2.1196159e-08 -330.48285 0 1723019 -330.48285 -330.48285 -1.2419887e-08 -2.0652786e-08 -1.5248583e-08 -1.3582927e-09 -330.48285 0 Loop time of 0.679103 on 1 procs for 664 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 = -330.479926415 -330.482851863 -330.482851863 Force two-norm initial, final = 0.885604 3.63285e-11 Force max component initial, final = 0.717329 2.55617e-11 Final line search alpha, max atom move = 1 2.55617e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53893 | 0.53893 | 0.53893 | 0.0 | 79.36 Neigh | 0.034542 | 0.034542 | 0.034542 | 0.0 | 5.09 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 2.48 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.08802 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723019 -330.41286 -330.41286 428.71156 363.68814 -167.9264 1090.373 -330.41286 0 1723100 -330.42129 -330.42129 -0.52602727 8.8293018 -39.174089 28.766705 -330.42129 0 1723200 -330.42147 -330.42147 -0.23155675 -0.037235175 -0.0036236776 -0.65381141 -330.42147 0 1723300 -330.42147 -330.42147 -0.51773844 -0.94169725 -0.20683943 -0.40467864 -330.42147 0 1723400 -330.42147 -330.42147 0.011471627 -0.040291915 -0.077087597 0.15179439 -330.42147 0 1723500 -330.42147 -330.42147 -1.0913533e-05 1.2743468e-05 4.9967531e-05 -9.5451596e-05 -330.42147 0 1723528 -330.42147 -330.42147 -1.648088e-06 -1.4350609e-05 -1.0728675e-05 2.013502e-05 -330.42147 0 Loop time of 0.462349 on 1 procs for 509 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 = -330.412863199 -330.421468481 -330.421468481 Force two-norm initial, final = 1.48645 7.48551e-08 Force max component initial, final = 1.3498 2.49179e-08 Final line search alpha, max atom move = 1 2.49179e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3669 | 0.3669 | 0.3669 | 0.0 | 79.36 Neigh | 0.041138 | 0.041138 | 0.041138 | 0.0 | 8.90 Comm | 0.014328 | 0.014328 | 0.014328 | 0.0 | 3.10 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.11 Other | | 0.03939 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1723528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723528 -330.32654 -330.32654 513.22794 298.98979 -120.962 1361.656 -330.32654 0 1723600 -330.3391 -330.3391 -6.6885586 -9.8098973 -9.6456801 -0.61009826 -330.3391 0 1723700 -330.33917 -330.33917 1.4338049 3.0224772 3.5462191 -2.2672815 -330.33917 0 1723800 -330.33917 -330.33917 -0.0057619469 0.14764755 -0.087506082 -0.077427314 -330.33917 0 1723900 -330.33917 -330.33917 -0.068737082 0.3062973 -0.21654486 -0.29596368 -330.33917 0 1724000 -330.33917 -330.33917 0.00021313573 -0.0028675112 0.00096605887 0.0025408595 -330.33917 0 1724100 -330.33917 -330.33917 -0.0016193986 -0.0028156866 -0.0015778134 -0.0004646959 -330.33917 0 1724131 -330.33917 -330.33917 0.00050876084 0.00062831542 0.00042627198 0.00047169512 -330.33917 0 Loop time of 0.833487 on 1 procs for 603 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 = -330.326539269 -330.339168059 -330.339168059 Force two-norm initial, final = 1.79589 1.22208e-06 Force max component initial, final = 1.68614 7.78412e-07 Final line search alpha, max atom move = 1 7.78412e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66125 | 0.66125 | 0.66125 | 0.0 | 79.34 Neigh | 0.051027 | 0.051027 | 0.051027 | 0.0 | 6.12 Comm | 0.046272 | 0.046272 | 0.046272 | 0.0 | 5.55 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.07431 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1724131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724131 -330.22931 -330.22931 538.09562 208.33321 -76.166243 1482.1199 -330.22931 0 1724200 -330.24358 -330.24358 15.974993 20.727521 11.429617 15.767842 -330.24358 0 1724300 -330.24376 -330.24376 4.1244466 2.8258565 1.957621 7.5898623 -330.24376 0 1724400 -330.24376 -330.24376 -0.4671177 -0.18227404 -0.3583675 -0.86071158 -330.24376 0 1724500 -330.24376 -330.24376 -0.24013188 -0.6821616 0.036136769 -0.074370819 -330.24376 0 1724600 -330.24376 -330.24376 -0.20339589 -0.35723523 -0.10857055 -0.14438189 -330.24376 0 1724700 -330.24376 -330.24376 -0.13769613 -0.31298816 0.1069621 -0.20706233 -330.24376 0 1724800 -330.24376 -330.24376 -0.087566138 -0.13408016 0.035941213 -0.16455947 -330.24376 0 1724900 -330.24376 -330.24376 -0.082404475 0.063053577 -0.084590997 -0.225676 -330.24376 0 1725000 -330.24376 -330.24376 -0.090600475 -0.076455454 -0.040140633 -0.15520534 -330.24376 0 1725100 -330.24376 -330.24376 -0.020558593 -0.030799349 -0.053191603 0.022315173 -330.24376 0 1725200 -330.24376 -330.24376 0.00075369836 0.00015671085 0.0014957775 0.00060860669 -330.24376 0 1725300 -330.24376 -330.24376 1.6619224e-06 9.2621572e-06 -1.010104e-05 5.82465e-06 -330.24376 0 1725400 -330.24376 -330.24376 -6.3955974e-09 -1.0942819e-08 3.4398304e-09 -1.1683803e-08 -330.24376 0 1725500 -330.24376 -330.24376 -3.8890909e-08 -7.169404e-08 -2.7942328e-08 -1.7036359e-08 -330.24376 0 1725530 -330.24376 -330.24376 -1.1068268e-08 -5.5512246e-09 -7.4618831e-09 -2.0191697e-08 -330.24376 0 Loop time of 1.43355 on 1 procs for 1399 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 = -330.229309722 -330.243760685 -330.243760685 Force two-norm initial, final = 1.92644 2.80437e-11 Force max component initial, final = 1.83596 2.50036e-11 Final line search alpha, max atom move = 1 2.50036e-11 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 83.28 Neigh | 0.030701 | 0.030701 | 0.030701 | 0.0 | 2.14 Comm | 0.030947 | 0.030947 | 0.030947 | 0.0 | 2.16 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.09 Other | | 0.1765 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725530 -330.12819 -330.12819 542.35174 138.05788 -33.018063 1522.0154 -330.12819 0 1725600 -330.14267 -330.14267 -3.970757 19.105006 -5.0448705 -25.972407 -330.14267 0 1725700 -330.14293 -330.14293 3.3835385 8.3118192 4.4841647 -2.6453682 -330.14293 0 1725800 -330.14294 -330.14294 -0.48159795 -1.0494941 1.2712469 -1.6665466 -330.14294 0 1725900 -330.14294 -330.14294 0.0048816461 -0.096165184 0.21826281 -0.10745269 -330.14294 0 1726000 -330.14294 -330.14294 -0.25680179 -0.081092543 -0.50079638 -0.18851645 -330.14294 0 1726100 -330.14294 -330.14294 -0.050010921 -0.071091722 -0.063490301 -0.01545074 -330.14294 0 1726200 -330.14294 -330.14294 -0.012550728 -0.11684277 0.017084694 0.062105888 -330.14294 0 1726300 -330.14294 -330.14294 -0.0069856087 -0.007211047 -0.0067011631 -0.0070446161 -330.14294 0 1726400 -330.14294 -330.14294 -0.00065914529 -0.00076160093 -0.00057466455 -0.0006411704 -330.14294 0 1726500 -330.14294 -330.14294 -4.4626741e-07 -2.6492292e-06 -2.7152707e-06 4.0256977e-06 -330.14294 0 1726527 -330.14294 -330.14294 5.9337489e-07 1.2723724e-06 5.6353167e-08 4.5139907e-07 -330.14294 0 Loop time of 1.59202 on 1 procs for 997 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 = -330.128193512 -330.142939404 -330.142939404 Force two-norm initial, final = 1.96577 1.90008e-09 Force max component initial, final = 1.88609 1.57773e-09 Final line search alpha, max atom move = 1 1.57773e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3763 | 1.3763 | 1.3763 | 0.0 | 86.45 Neigh | 0.086352 | 0.086352 | 0.086352 | 0.0 | 5.42 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 1.56 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.06 Other | | 0.1035 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726527 -330.02968 -330.02968 537.1247 98.648381 5.7304811 1506.9952 -330.02968 0 1726600 -330.04346 -330.04346 37.436205 44.589093 4.4239793 63.295542 -330.04346 0 1726700 -330.04364 -330.04364 -1.1184441 -3.2583197 -0.22987715 0.13286461 -330.04364 0 1726800 -330.04364 -330.04364 -1.1110576 0.6132641 -1.5937876 -2.3526494 -330.04364 0 1726900 -330.04364 -330.04364 -0.76230295 -0.73297196 -0.68419947 -0.86973744 -330.04364 0 1727000 -330.04364 -330.04364 0.19823886 0.41302194 0.19635804 -0.014663399 -330.04364 0 1727100 -330.04364 -330.04364 0.01168449 0.0069148837 0.012539878 0.01559871 -330.04364 0 1727200 -330.04364 -330.04364 0.00088485447 0.0015882361 0.0010330624 3.3264894e-05 -330.04364 0 1727300 -330.04364 -330.04364 9.0622937e-08 -2.4558901e-06 5.0722463e-06 -2.3444873e-06 -330.04364 0 1727331 -330.04364 -330.04364 -5.4221321e-07 -1.7710098e-06 7.2743687e-07 -5.8306671e-07 -330.04364 0 Loop time of 0.873455 on 1 procs for 804 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 = -330.029682289 -330.043638977 -330.043638977 Force two-norm initial, final = 1.94136 2.56209e-09 Force max component initial, final = 1.86821 2.19689e-09 Final line search alpha, max atom move = 1 2.19689e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72966 | 0.72966 | 0.72966 | 0.0 | 83.54 Neigh | 0.05923 | 0.05923 | 0.05923 | 0.0 | 6.78 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 2.18 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.08 Other | | 0.06466 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727331 -329.9387 -329.9387 510.60151 66.473162 28.938702 1436.3927 -329.9387 0 1727400 -329.95082 -329.95082 -71.721144 -82.534415 -18.667465 -113.96155 -329.95082 0 1727500 -329.95096 -329.95096 -8.5632775 -5.4691871 -11.231112 -8.989533 -329.95096 0 1727600 -329.95096 -329.95096 0.14382678 -0.019917273 0.72738243 -0.27598481 -329.95096 0 1727700 -329.95096 -329.95096 0.40396628 0.27891454 0.46527142 0.46771288 -329.95096 0 1727800 -329.95096 -329.95096 0.39211946 -0.16811271 0.95013795 0.39433315 -329.95096 0 1727900 -329.95096 -329.95096 0.19134108 0.4175878 0.11409172 0.042343715 -329.95096 0 1728000 -329.95096 -329.95096 0.14231542 -0.20968622 0.33426025 0.30237222 -329.95096 0 1728100 -329.95096 -329.95096 0.008310758 0.00092689983 0.0027579007 0.021247473 -329.95096 0 1728200 -329.95096 -329.95096 0.0099598886 0.012917116 0.010095204 0.0068673458 -329.95096 0 1728300 -329.95096 -329.95096 5.6405489e-05 7.0621177e-05 7.6054919e-05 2.2540371e-05 -329.95096 0 1728400 -329.95096 -329.95096 3.8141603e-07 -1.0362206e-06 -1.3149616e-06 3.4954303e-06 -329.95096 0 1728500 -329.95096 -329.95096 -3.2912387e-07 -4.7567766e-07 -2.2741657e-07 -2.8427738e-07 -329.95096 0 1728559 -329.95096 -329.95096 2.654149e-09 5.9930542e-09 -1.1415871e-09 3.11098e-09 -329.95096 0 Loop time of 1.21978 on 1 procs for 1228 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 = -329.938695504 -329.950961631 -329.950961631 Force two-norm initial, final = 1.84775 1.02175e-11 Force max component initial, final = 1.78141 7.43695e-12 Final line search alpha, max atom move = 1 7.43695e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96768 | 0.96768 | 0.96768 | 0.0 | 79.33 Neigh | 0.10577 | 0.10577 | 0.10577 | 0.0 | 8.67 Comm | 0.042271 | 0.042271 | 0.042271 | 0.0 | 3.47 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.09 Other | | 0.1027 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 116 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 : 1728559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728559 -329.85731 -329.85731 456.12896 21.111359 32.387545 1314.888 -329.85731 0 1728600 -329.86705 -329.86705 -110.31455 -50.867176 -181.39995 -98.676524 -329.86705 0 1728700 -329.86732 -329.86732 6.4093821 8.7208835 4.0725423 6.4347205 -329.86732 0 1728800 -329.86732 -329.86732 0.39364643 -0.80727819 1.0140394 0.97417806 -329.86732 0 1728900 -329.86732 -329.86732 0.72361588 0.72223789 0.53490866 0.91370109 -329.86732 0 1729000 -329.86732 -329.86732 0.0098356455 0.19266932 0.37213225 -0.53529463 -329.86732 0 1729100 -329.86732 -329.86732 0.0052310636 0.0054093406 0.0061418819 0.0041419685 -329.86732 0 1729200 -329.86732 -329.86732 3.1514553e-05 0.00022730628 -6.5974694e-05 -6.6787923e-05 -329.86732 0 1729300 -329.86732 -329.86732 1.7803343e-08 7.4774034e-08 6.5557219e-08 -8.6921226e-08 -329.86732 0 1729400 -329.86732 -329.86732 1.261518e-08 1.3071551e-08 1.253057e-08 1.2243419e-08 -329.86732 0 1729425 -329.86732 -329.86732 1.223824e-09 -1.0511285e-09 1.2428847e-09 3.479716e-09 -329.86732 0 Loop time of 0.99099 on 1 procs for 866 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 = -329.857309779 -329.86731729 -329.86731729 Force two-norm initial, final = 1.68932 8.27877e-12 Force max component initial, final = 1.63137 4.31663e-12 Final line search alpha, max atom move = 1 4.31663e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80349 | 0.80349 | 0.80349 | 0.0 | 81.08 Neigh | 0.066633 | 0.066633 | 0.066633 | 0.0 | 6.72 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.22 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.09 Other | | 0.0978 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1729425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729425 -329.78549 -329.78549 389.35218 -24.252043 28.309322 1163.9993 -329.78549 0 1729500 -329.79308 -329.79308 7.1323382 4.0521469 -3.5527899 20.897658 -329.79308 0 1729600 -329.79318 -329.79318 -0.1355966 -1.7510485 1.0457631 0.2984956 -329.79318 0 1729700 -329.79318 -329.79318 1.5393976 1.5687268 2.3263287 0.72313747 -329.79318 0 1729800 -329.79318 -329.79318 0.034717554 -0.14638409 0.14942702 0.10110973 -329.79318 0 1729875 -329.79318 -329.79318 -0.032830567 -0.023252449 -0.0058436384 -0.069395614 -329.79318 0 Loop time of 0.40761 on 1 procs for 450 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 = -329.785485228 -329.793180736 -329.793180736 Force two-norm initial, final = 1.49508 0.000107114 Force max component initial, final = 1.44469 8.61187e-05 Final line search alpha, max atom move = 1 8.61187e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34062 | 0.34062 | 0.34062 | 0.0 | 83.56 Neigh | 0.024648 | 0.024648 | 0.024648 | 0.0 | 6.05 Comm | 0.01116 | 0.01116 | 0.01116 | 0.0 | 2.74 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.03069 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1729875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729875 -329.72287 -329.72287 325.84946 -51.892183 27.74669 1001.6939 -329.72287 0 1729900 -329.72821 -329.72821 56.562965 33.202437 75.724817 60.761641 -329.72821 0 1730000 -329.72851 -329.72851 -2.193473 -1.5327986 -3.4571082 -1.5905122 -329.72851 0 1730100 -329.72851 -329.72851 1.1416314 1.071285 0.63347548 1.7201337 -329.72851 0 1730200 -329.72851 -329.72851 -0.038577584 -0.010528598 0.042698271 -0.14790242 -329.72851 0 1730300 -329.72851 -329.72851 -0.18866711 -0.19948943 -0.176472 -0.19003991 -329.72851 0 1730330 -329.72851 -329.72851 -0.0076919371 -0.013087231 -0.023765421 0.01377684 -329.72851 0 Loop time of 0.515428 on 1 procs for 455 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.722871144 -329.728508131 -329.728508131 Force two-norm initial, final = 1.28779 4.5331e-05 Force max component initial, final = 1.24364 2.95124e-05 Final line search alpha, max atom move = 1 2.95124e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44919 | 0.44919 | 0.44919 | 0.0 | 87.15 Neigh | 0.024079 | 0.024079 | 0.024079 | 0.0 | 4.67 Comm | 0.010977 | 0.010977 | 0.010977 | 0.0 | 2.13 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.08 Other | | 0.0307 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1730330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730330 -329.6695 -329.6695 269.42595 -58.983062 31.669037 835.59186 -329.6695 0 1730400 -329.67338 -329.67338 -9.7037926 -24.971732 -1.284699 -2.8549468 -329.67338 0 1730500 -329.67341 -329.67341 -2.4973812 -3.1601591 -1.3636261 -2.9683584 -329.67341 0 1730600 -329.67341 -329.67341 -0.21171517 -0.32647206 -0.32328294 0.014609506 -329.67341 0 1730700 -329.67341 -329.67341 0.026765988 -0.21230632 0.025579097 0.26702519 -329.67341 0 1730800 -329.67341 -329.67341 0.00079815448 0.00093143828 0.0018956596 -0.00043263439 -329.67341 0 1730900 -329.67341 -329.67341 6.6134721e-06 1.8862075e-05 7.1982958e-05 -7.1004617e-05 -329.67341 0 1730973 -329.67341 -329.67341 -9.8953361e-06 -1.3637909e-05 -6.0218026e-06 -1.0026297e-05 -329.67341 0 Loop time of 0.703969 on 1 procs for 643 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 = -329.66950177 -329.673413189 -329.673413189 Force two-norm initial, final = 1.07561 2.28177e-08 Force max component initial, final = 1.03769 1.69425e-08 Final line search alpha, max atom move = 1 1.69425e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5813 | 0.5813 | 0.5813 | 0.0 | 82.58 Neigh | 0.030916 | 0.030916 | 0.030916 | 0.0 | 4.39 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 2.41 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.09 Other | | 0.07398 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730973 -329.62573 -329.62573 218.31723 -49.004418 35.914525 668.04159 -329.62573 0 1731000 -329.6281 -329.6281 -21.323026 26.976976 -36.587375 -54.358679 -329.6281 0 1731100 -329.62824 -329.62824 0.74894157 3.0689066 0.89441833 -1.7165003 -329.62824 0 1731200 -329.62824 -329.62824 0.54545383 0.28137436 1.7019928 -0.34700563 -329.62824 0 1731300 -329.62824 -329.62824 -0.083715652 -0.11494393 -0.12259951 -0.013603518 -329.62824 0 1731400 -329.62824 -329.62824 2.6531379e-05 0.00014352197 -0.00027786965 0.00021394182 -329.62824 0 1731499 -329.62824 -329.62824 4.9088898e-06 -9.585791e-07 1.2076891e-05 3.6083573e-06 -329.62824 0 Loop time of 0.688063 on 1 procs for 526 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 = -329.625728394 -329.628240397 -329.628240397 Force two-norm initial, final = 0.860665 1.87671e-08 Force max component initial, final = 0.829807 1.50035e-08 Final line search alpha, max atom move = 1 1.50035e-08 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56366 | 0.56366 | 0.56366 | 0.0 | 81.92 Neigh | 0.043794 | 0.043794 | 0.043794 | 0.0 | 6.36 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 2.28 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.06412 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1731499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731499 -329.59212 -329.59212 171.2304 -23.52928 35.895423 501.32506 -329.59212 0 1731500 -329.59222 -329.59222 -167.81075 -244.22282 -210.79535 -48.414087 -329.59222 0 1731600 -329.59354 -329.59354 -0.89357206 -0.19331477 -0.16308255 -2.3243189 -329.59354 0 1731700 -329.59355 -329.59355 0.51826745 0.58350329 1.1175965 -0.14629746 -329.59355 0 1731800 -329.59355 -329.59355 0.089149227 0.22005696 0.077968952 -0.030578228 -329.59355 0 1731900 -329.59355 -329.59355 0.010031737 0.0098482056 0.0087796993 0.011467305 -329.59355 0 1732000 -329.59355 -329.59355 2.9709537e-05 -1.170234e-05 -1.7615572e-06 0.00010259251 -329.59355 0 1732100 -329.59355 -329.59355 6.4996375e-07 -2.4208792e-06 -1.8270138e-07 4.5534718e-06 -329.59355 0 1732180 -329.59355 -329.59355 8.4396518e-08 -7.4160019e-09 1.0882329e-07 1.5178226e-07 -329.59355 0 Loop time of 0.90371 on 1 procs for 681 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 = -329.592115024 -329.593547906 -329.593547906 Force two-norm initial, final = 0.645668 2.7507e-10 Force max component initial, final = 0.622839 1.88568e-10 Final line search alpha, max atom move = 1 1.88568e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75007 | 0.75007 | 0.75007 | 0.0 | 83.00 Neigh | 0.037805 | 0.037805 | 0.037805 | 0.0 | 4.18 Comm | 0.020419 | 0.020419 | 0.020419 | 0.0 | 2.26 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.09 Other | | 0.09448 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732180 -329.5695 -329.5695 123.57476 7.4252778 29.112301 334.18672 -329.5695 0 1732200 -329.5701 -329.5701 -3.7285765 -8.0769944 -5.8136096 2.7048745 -329.5701 0 1732300 -329.57016 -329.57016 0.49149076 -0.48910972 0.32369277 1.6398892 -329.57016 0 1732400 -329.57016 -329.57016 -0.24835182 -0.51670434 -0.51897729 0.29062618 -329.57016 0 1732500 -329.57016 -329.57016 -0.27417473 -0.42632601 -0.43610889 0.039910718 -329.57016 0 1732600 -329.57016 -329.57016 0.00058042887 0.0053688014 0.0027420819 -0.0063695967 -329.57016 0 1732700 -329.57016 -329.57016 -0.0046731525 -0.0056809054 -0.003233082 -0.0051054702 -329.57016 0 1732800 -329.57016 -329.57016 -8.4756421e-06 -5.2006138e-05 1.2827115e-05 1.3752097e-05 -329.57016 0 1732900 -329.57016 -329.57016 -4.5013264e-08 1.8545169e-06 3.4413424e-08 -2.0239702e-06 -329.57016 0 1732907 -329.57016 -329.57016 8.6116259e-09 -2.3616506e-10 1.116321e-08 1.4907833e-08 -329.57016 0 Loop time of 0.976402 on 1 procs for 727 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.569504363 -329.570157568 -329.570157568 Force two-norm initial, final = 0.430732 3.47526e-10 Force max component initial, final = 0.415253 7.06913e-11 Final line search alpha, max atom move = 1 7.06913e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85926 | 0.85926 | 0.85926 | 0.0 | 88.00 Neigh | 0.024009 | 0.024009 | 0.024009 | 0.0 | 2.46 Comm | 0.018513 | 0.018513 | 0.018513 | 0.0 | 1.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.08 Other | | 0.07369 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1732907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732907 -329.55875 -329.55875 64.523464 17.688722 15.235904 160.64576 -329.55875 0 1733000 -329.55892 -329.55892 0.16649776 0.1663905 0.25989076 0.073212002 -329.55892 0 1733100 -329.55892 -329.55892 0.032495956 0.0085721628 0.11677847 -0.02786277 -329.55892 0 1733157 -329.55892 -329.55892 0.018809332 0.020871739 0.018681067 0.016875189 -329.55892 0 Loop time of 0.190336 on 1 procs for 250 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 = -329.558750917 -329.558915819 -329.558915819 Force two-norm initial, final = 0.208804 4.65617e-05 Force max component initial, final = 0.199638 2.59392e-05 Final line search alpha, max atom move = 1 2.59392e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15494 | 0.15494 | 0.15494 | 0.0 | 81.40 Neigh | 0.012186 | 0.012186 | 0.012186 | 0.0 | 6.40 Comm | 0.0059361 | 0.0059361 | 0.0059361 | 0.0 | 3.12 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.12 Other | | 0.01701 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733157 -329.56026 -329.56026 -7.8490839 -1.6902591 -3.0459305 -18.811062 -329.56026 0 1733200 -329.56028 -329.56028 -2.9802514 -1.4528111 -6.8050226 -0.68292054 -329.56028 0 1733300 -329.56028 -329.56028 0.098770131 0.54640533 0.9283017 -1.1783966 -329.56028 0 1733400 -329.56028 -329.56028 -7.4539483e-05 -0.010243148 0.017885253 -0.0078657234 -329.56028 0 1733500 -329.56028 -329.56028 -0.001663165 -0.0025356933 -0.0019393529 -0.00051444883 -329.56028 0 1733600 -329.56028 -329.56028 7.8545852e-07 8.7646518e-07 1.1096998e-06 3.7021054e-07 -329.56028 0 1733691 -329.56028 -329.56028 1.7028274e-09 8.1288177e-10 2.5789375e-09 1.7166629e-09 -329.56028 0 Loop time of 0.624272 on 1 procs for 534 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 = -329.560259972 -329.56027691 -329.56027691 Force two-norm initial, final = 0.029323 6.46207e-12 Force max component initial, final = 0.0233784 3.20508e-12 Final line search alpha, max atom move = 1 3.20508e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52521 | 0.52521 | 0.52521 | 0.0 | 84.13 Neigh | 0.0047448 | 0.0047448 | 0.0047448 | 0.0 | 0.76 Comm | 0.027073 | 0.027073 | 0.027073 | 0.0 | 4.34 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.08 Other | | 0.06666 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733691 -329.57396 -329.57396 -76.642324 -17.59248 -21.028018 -191.30647 -329.57396 0 1733700 -329.57416 -329.57416 29.92028 30.600746 -13.72091 72.881005 -329.57416 0 1733800 -329.5742 -329.5742 1.4737221 1.0259631 1.772714 1.6224892 -329.5742 0 1733900 -329.5742 -329.5742 -0.026219235 0.29394807 -0.32050207 -0.052103703 -329.5742 0 1734000 -329.5742 -329.5742 0.0073667659 0.15835583 -0.060330991 -0.075924545 -329.5742 0 1734100 -329.5742 -329.5742 0.0086316552 0.055424857 -0.0017421633 -0.027787728 -329.5742 0 1734200 -329.5742 -329.5742 3.4843658e-05 2.1580951e-05 0.00052821932 -0.00044526929 -329.5742 0 1734300 -329.5742 -329.5742 1.1622042e-05 2.305653e-05 6.4581471e-06 5.3514488e-06 -329.5742 0 1734391 -329.5742 -329.5742 8.4789013e-08 1.3555147e-07 4.2601502e-07 -3.0719945e-07 -329.5742 0 Loop time of 0.914938 on 1 procs for 700 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 = -329.573963957 -329.574200596 -329.574200596 Force two-norm initial, final = 0.248402 6.75476e-10 Force max component initial, final = 0.237754 5.29413e-10 Final line search alpha, max atom move = 1 5.29413e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.772 | 0.772 | 0.772 | 0.0 | 84.38 Neigh | 0.012903 | 0.012903 | 0.012903 | 0.0 | 1.41 Comm | 0.043975 | 0.043975 | 0.043975 | 0.0 | 4.81 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.07 Other | | 0.08531 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1734391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734391 -329.5994 -329.5994 -128.22327 -3.1015009 -34.095969 -347.47233 -329.5994 0 1734400 -329.60001 -329.60001 27.909257 8.8823639 11.713381 63.132024 -329.60001 0 1734500 -329.60016 -329.60016 -1.7315801 -2.3254998 -0.53043651 -2.3388041 -329.60016 0 1734600 -329.60016 -329.60016 -0.1623666 -0.0030221446 0.58217629 -1.066254 -329.60016 0 1734700 -329.60016 -329.60016 -1.2126424 -0.97420317 -0.57119773 -2.0925263 -329.60016 0 1734800 -329.60016 -329.60016 -0.023825416 -0.0091158812 -0.044005349 -0.018355017 -329.60016 0 1734899 -329.60016 -329.60016 9.4366027e-05 -0.00013409501 0.00020209321 0.00021509988 -329.60016 0 Loop time of 0.563132 on 1 procs for 508 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 = -329.599395366 -329.600157064 -329.600157064 Force two-norm initial, final = 0.448339 4.57469e-07 Force max component initial, final = 0.431803 2.67303e-07 Final line search alpha, max atom move = 1 2.67303e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4553 | 0.4553 | 0.4553 | 0.0 | 80.85 Neigh | 0.036128 | 0.036128 | 0.036128 | 0.0 | 6.42 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 2.23 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.08 Other | | 0.05862 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1734899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734899 -329.63579 -329.63579 -168.77016 26.213859 -39.953925 -492.5704 -329.63579 0 1734900 -329.63589 -329.63589 143.94611 230.03787 190.98894 10.811521 -329.63589 0 1735000 -329.63733 -329.63733 -1.7817924 -2.0916016 -0.23517671 -3.0185988 -329.63733 0 1735100 -329.63733 -329.63733 -0.62144441 -0.81007918 0.24141507 -1.2956691 -329.63733 0 1735200 -329.63733 -329.63733 -0.085792155 -0.040318177 -0.16576802 -0.051290265 -329.63733 0 1735300 -329.63733 -329.63733 -0.015640281 0.084733189 -0.063752206 -0.067901826 -329.63733 0 1735400 -329.63733 -329.63733 -0.0005886996 -6.8935435e-05 0.00065649612 -0.0023536595 -329.63733 0 1735471 -329.63733 -329.63733 -0.00014134802 9.6589539e-05 -0.00026071827 -0.00025991534 -329.63733 0 Loop time of 0.683499 on 1 procs for 572 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.635786512 -329.637332683 -329.637332683 Force two-norm initial, final = 0.635223 5.71106e-07 Force max component initial, final = 0.61204 3.23915e-07 Final line search alpha, max atom move = 1 3.23915e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56948 | 0.56948 | 0.56948 | 0.0 | 83.32 Neigh | 0.016945 | 0.016945 | 0.016945 | 0.0 | 2.48 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 1.91 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.08 Other | | 0.08337 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1735471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735471 -329.68251 -329.68251 -209.6193 45.731093 -38.97721 -635.61178 -329.68251 0 1735500 -329.68498 -329.68498 -48.598811 -44.489849 -43.302313 -58.004272 -329.68498 0 1735600 -329.68512 -329.68512 -3.5182577 -5.4281527 -5.6032206 0.47660023 -329.68512 0 1735700 -329.68513 -329.68513 -1.7622095 -0.24816872 -2.1347984 -2.9036615 -329.68513 0 1735800 -329.68513 -329.68513 0.071327184 0.22439962 -0.077120491 0.066702425 -329.68513 0 1735900 -329.68513 -329.68513 -0.001285401 -0.0040960079 0.044623132 -0.044383327 -329.68513 0 1736000 -329.68513 -329.68513 0.00014242254 0.00037575297 0.0012574211 -0.0012059064 -329.68513 0 1736100 -329.68513 -329.68513 2.9780364e-05 0.00028754716 0.00011625364 -0.00031445971 -329.68513 0 1736200 -329.68513 -329.68513 -0.00018367618 -0.00017570031 -0.00018860153 -0.00018672672 -329.68513 0 1736300 -329.68513 -329.68513 -1.9144129e-08 1.0850971e-07 -1.013184e-07 -6.4623698e-08 -329.68513 0 1736359 -329.68513 -329.68513 -3.0116664e-09 -3.9307813e-09 -2.3705042e-09 -2.7337138e-09 -329.68513 0 Loop time of 1.18163 on 1 procs for 888 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 = -329.68251479 -329.685127387 -329.685127387 Force two-norm initial, final = 0.819153 7.75373e-12 Force max component initial, final = 0.789646 4.88188e-12 Final line search alpha, max atom move = 1 4.88188e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 86.34 Neigh | 0.026213 | 0.026213 | 0.026213 | 0.0 | 2.22 Comm | 0.038214 | 0.038214 | 0.038214 | 0.0 | 3.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.07 Other | | 0.09597 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1736359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736359 -329.73938 -329.73938 -254.57142 49.037288 -33.503889 -779.24767 -329.73938 0 1736400 -329.74325 -329.74325 44.226665 70.878888 -14.977906 76.779012 -329.74325 0 1736500 -329.74337 -329.74337 -7.45795 -14.744832 0.72007359 -8.3490918 -329.74337 0 1736600 -329.74338 -329.74338 -1.1114289 -2.4324955 0.29520508 -1.1969962 -329.74338 0 1736700 -329.74338 -329.74338 -0.2886419 -0.62340689 -0.096801124 -0.14571767 -329.74338 0 1736778 -329.74338 -329.74338 -0.0071303346 -0.0031550419 0.00059537195 -0.018831334 -329.74338 0 Loop time of 0.756234 on 1 procs for 419 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 = -329.739382703 -329.743375433 -329.743375433 Force two-norm initial, final = 1.00229 4.5551e-05 Force max component initial, final = 0.967896 2.33924e-05 Final line search alpha, max atom move = 1 2.33924e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64166 | 0.64166 | 0.64166 | 0.0 | 84.85 Neigh | 0.051398 | 0.051398 | 0.051398 | 0.0 | 6.80 Comm | 0.012069 | 0.012069 | 0.012069 | 0.0 | 1.60 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.06 Other | | 0.05056 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1736778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736778 -329.8066 -329.8066 -303.87239 36.650328 -27.952974 -920.31453 -329.8066 0 1736800 -329.81189 -329.81189 -3.3062128 -0.77765319 -22.885081 13.744096 -329.81189 0 1736900 -329.81228 -329.81228 2.3196302 -0.1694665 1.1605201 5.9678369 -329.81228 0 1737000 -329.81228 -329.81228 1.2185514 -1.0949745 2.4611582 2.2894707 -329.81228 0 1737100 -329.81228 -329.81228 1.8252325 3.5320442 -0.02122606 1.9648794 -329.81228 0 1737200 -329.81229 -329.81229 0.074640044 -0.059026174 0.11990773 0.16303858 -329.81229 0 1737300 -329.81229 -329.81229 0.079007094 0.10728784 0.017131922 0.11260152 -329.81229 0 1737400 -329.81229 -329.81229 0.019511868 -0.027534496 0.04229372 0.043776379 -329.81229 0 1737500 -329.81229 -329.81229 0.011303566 0.0074316587 0.017038663 0.0094403775 -329.81229 0 1737600 -329.81229 -329.81229 5.9481089e-06 3.530473e-06 1.7628365e-06 1.2551017e-05 -329.81229 0 1737700 -329.81229 -329.81229 -4.7455147e-09 -5.525583e-10 -2.2944112e-08 9.2601264e-09 -329.81229 0 1737800 -329.81229 -329.81229 3.8221583e-09 3.1128992e-09 -7.7905484e-10 9.1326306e-09 -329.81229 0 1737870 -329.81229 -329.81229 -4.6716619e-09 -5.997625e-09 -4.6230121e-09 -3.3943486e-09 -329.81229 0 Loop time of 1.66472 on 1 procs for 1092 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 = -329.806599464 -329.812285827 -329.812285827 Force two-norm initial, final = 1.18145 1.05194e-11 Force max component initial, final = 1.14283 7.44449e-12 Final line search alpha, max atom move = 1 7.44449e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3659 | 1.3659 | 1.3659 | 0.0 | 82.05 Neigh | 0.050198 | 0.050198 | 0.050198 | 0.0 | 3.02 Comm | 0.087914 | 0.087914 | 0.087914 | 0.0 | 5.28 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.07 Other | | 0.1593 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1737870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737870 -329.88465 -329.88465 -355.61387 8.3124688 -26.438553 -1048.7155 -329.88465 0 1737900 -329.89184 -329.89184 -3.9027444 -25.699254 5.901595 8.0894261 -329.89184 0 1738000 -329.89225 -329.89225 2.051262 1.8686919 3.387658 0.89743625 -329.89225 0 1738100 -329.89226 -329.89226 -0.56542754 -1.398135 -0.25694071 -0.041206946 -329.89226 0 1738200 -329.89226 -329.89226 -0.082373213 -0.05155367 -0.11835198 -0.077213993 -329.89226 0 1738300 -329.89226 -329.89226 0.00089589213 -0.027656799 0.011639176 0.018705299 -329.89226 0 1738364 -329.89226 -329.89226 0.0001062832 9.8716363e-05 0.00017661675 4.3516495e-05 -329.89226 0 Loop time of 0.64603 on 1 procs for 494 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884650743 -329.892257265 -329.892257265 Force two-norm initial, final = 1.34531 7.02287e-07 Force max component initial, final = 1.3019 2.19184e-07 Final line search alpha, max atom move = 1 2.19184e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49659 | 0.49659 | 0.49659 | 0.0 | 76.87 Neigh | 0.065819 | 0.065819 | 0.065819 | 0.0 | 10.19 Comm | 0.02956 | 0.02956 | 0.02956 | 0.0 | 4.58 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.07 Other | | 0.05349 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738364 -329.9738 -329.9738 -402.34675 -30.43745 -27.948073 -1148.6547 -329.9738 0 1738400 -329.98282 -329.98282 18.135563 24.230843 13.588912 16.586934 -329.98282 0 1738500 -329.98329 -329.98329 -15.512168 6.2844711 -36.500578 -16.320396 -329.98329 0 1738600 -329.98331 -329.98331 0.25459147 0.26635003 -0.15076699 0.64819136 -329.98331 0 1738700 -329.98331 -329.98331 -0.044184815 -0.094210332 0.05033665 -0.088680763 -329.98331 0 1738800 -329.98331 -329.98331 -0.0019328412 -0.016501478 -0.0030649893 0.013767943 -329.98331 0 1738900 -329.98331 -329.98331 -1.5521989e-05 -2.0178683e-05 -9.7991891e-06 -1.6588095e-05 -329.98331 0 1739000 -329.98331 -329.98331 -4.3438743e-08 -2.3450455e-07 -4.0450203e-07 5.0869035e-07 -329.98331 0 1739093 -329.98331 -329.98331 -4.2332254e-09 -1.3154607e-08 2.2193447e-09 -1.7644136e-09 -329.98331 0 Loop time of 1.20723 on 1 procs for 729 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.973799374 -329.983310223 -329.983310223 Force two-norm initial, final = 1.47525 1.75894e-11 Force max component initial, final = 1.42548 1.6316e-11 Final line search alpha, max atom move = 1 1.6316e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 84.29 Neigh | 0.083161 | 0.083161 | 0.083161 | 0.0 | 6.89 Comm | 0.050847 | 0.050847 | 0.050847 | 0.0 | 4.21 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.05475 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 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 : 1739093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739093 -330.07298 -330.07298 -430.09634 -63.146089 -21.894734 -1205.2482 -330.07298 0 1739100 -330.0817 -330.0817 -46.230951 -55.766781 -52.489347 -30.436723 -330.0817 0 1739200 -330.08398 -330.08398 29.668217 -13.485957 55.459042 47.031564 -330.08398 0 1739300 -330.08401 -330.08401 -1.8546725 -0.97225244 -2.7849367 -1.8068283 -330.08401 0 1739400 -330.08401 -330.08401 0.46805672 0.27718108 1.1253339 0.0016551862 -330.08401 0 1739500 -330.08401 -330.08401 0.32294061 0.35358273 0.26408813 0.35115098 -330.08401 0 1739600 -330.08401 -330.08401 -0.011954518 -0.0052443913 -0.0038381562 -0.026781006 -330.08401 0 1739700 -330.08401 -330.08401 0.09857903 0.1012045 0.063364044 0.13116854 -330.08401 0 1739800 -330.08401 -330.08401 0.00095418176 0.042442395 -0.01099993 -0.02857992 -330.08401 0 1739900 -330.08401 -330.08401 -3.4383618e-06 -1.6217778e-06 -2.0239567e-06 -6.669351e-06 -330.08401 0 1739961 -330.08401 -330.08401 2.2814855e-07 1.5450051e-07 1.6504657e-07 3.6489857e-07 -330.08401 0 Loop time of 1.0985 on 1 procs for 868 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.072978287 -330.0840124 -330.0840124 Force two-norm initial, final = 1.55157 5.74375e-10 Force max component initial, final = 1.49515 4.52756e-10 Final line search alpha, max atom move = 1 4.52756e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90446 | 0.90446 | 0.90446 | 0.0 | 82.34 Neigh | 0.075161 | 0.075161 | 0.075161 | 0.0 | 6.84 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 2.11 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.08 Other | | 0.09465 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 115 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 : 1739961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739961 -330.17854 -330.17854 -429.6842 -80.387422 2.2726684 -1210.9378 -330.17854 0 1740000 -330.19004 -330.19004 -2.0558908 21.832676 8.959176 -36.959524 -330.19004 0 1740100 -330.19037 -330.19037 -4.3858684 -7.737369 -5.9637386 0.54350244 -330.19037 0 1740200 -330.19038 -330.19038 -0.6992451 -1.8269553 0.71362467 -0.98440471 -330.19038 0 1740300 -330.19038 -330.19038 0.17223671 -0.028084798 0.46338393 0.081411002 -330.19038 0 1740400 -330.19038 -330.19038 0.16785334 0.18386817 0.18760526 0.13208659 -330.19038 0 1740482 -330.19038 -330.19038 -0.00070702504 -0.015997679 0.012439381 0.0014372228 -330.19038 0 Loop time of 0.922014 on 1 procs for 521 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 = -330.178541297 -330.190379249 -330.190379249 Force two-norm initial, final = 1.56248 2.72838e-05 Force max component initial, final = 1.50163 1.98266e-05 Final line search alpha, max atom move = 1 1.98266e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69455 | 0.69455 | 0.69455 | 0.0 | 75.33 Neigh | 0.061587 | 0.061587 | 0.061587 | 0.0 | 6.68 Comm | 0.042656 | 0.042656 | 0.042656 | 0.0 | 4.63 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.1225 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1740482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740482 -330.28416 -330.28416 -407.70134 -99.573956 39.750934 -1163.281 -330.28416 0 1740500 -330.295 -330.295 111.25648 406.18478 -36.659951 -35.755401 -330.295 0 1740600 -330.29586 -330.29586 -32.875943 -19.822395 -62.391872 -16.413562 -330.29586 0 1740700 -330.29589 -330.29589 0.87581082 -0.24556632 1.2759548 1.5970439 -330.29589 0 1740800 -330.29589 -330.29589 -0.40602864 -0.62652849 0.36644552 -0.95800296 -330.29589 0 1740900 -330.29589 -330.29589 0.034804933 -0.13857897 0.35277334 -0.10977957 -330.29589 0 1741000 -330.29589 -330.29589 -0.017789417 -0.041322054 -0.020767304 0.0087211055 -330.29589 0 1741100 -330.29589 -330.29589 -4.6062236e-05 -0.00022742486 2.5910216e-05 6.3327933e-05 -330.29589 0 1741200 -330.29589 -330.29589 -6.9589205e-06 1.554314e-05 2.1995575e-05 -5.8415476e-05 -330.29589 0 1741239 -330.29589 -330.29589 -4.4081343e-08 1.3171868e-06 -1.7687137e-06 3.1928287e-07 -330.29589 0 Loop time of 1.29519 on 1 procs for 757 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.284161927 -330.295889678 -330.295889678 Force two-norm initial, final = 1.50614 4.70771e-09 Force max component initial, final = 1.442 2.19159e-09 Final line search alpha, max atom move = 1 2.19159e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0267 | 1.0267 | 1.0267 | 0.0 | 79.27 Neigh | 0.13147 | 0.13147 | 0.13147 | 0.0 | 10.15 Comm | 0.028604 | 0.028604 | 0.028604 | 0.0 | 2.21 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.06 Other | | 0.1075 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741239 -330.38202 -330.38202 -369.2561 -136.31603 80.1936 -1051.6459 -330.38202 0 1741300 -330.39225 -330.39225 -1.8004001 -5.7691954 2.9789978 -2.6110026 -330.39225 0 1741400 -330.3925 -330.3925 -2.0101823 -8.9470111 2.5641493 0.35231476 -330.3925 0 1741500 -330.3925 -330.3925 0.57707163 0.67742762 0.51985906 0.53392822 -330.3925 0 1741600 -330.3925 -330.3925 -0.10035211 -0.03951539 -0.13433023 -0.12721072 -330.3925 0 1741700 -330.3925 -330.3925 -0.0010204915 -0.00079707395 -0.0012400263 -0.0010243742 -330.3925 0 1741800 -330.3925 -330.3925 -2.5764164e-06 -9.7767777e-06 2.6999283e-05 -2.4951754e-05 -330.3925 0 1741900 -330.3925 -330.3925 -1.5419926e-07 -2.1261651e-06 1.3695775e-06 2.939899e-07 -330.3925 0 1742000 -330.3925 -330.3925 5.2055905e-08 1.6932201e-07 -8.8900888e-10 -1.2265286e-08 -330.3925 0 1742040 -330.3925 -330.3925 1.0391697e-08 1.5353539e-08 1.1129524e-08 4.6920274e-09 -330.3925 0 Loop time of 1.3047 on 1 procs for 801 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.382021733 -330.392500751 -330.392500751 Force two-norm initial, final = 1.37241 2.63713e-11 Force max component initial, final = 1.30319 1.90171e-11 Final line search alpha, max atom move = 1 1.90171e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 79.06 Neigh | 0.078997 | 0.078997 | 0.078997 | 0.0 | 6.05 Comm | 0.035044 | 0.035044 | 0.035044 | 0.0 | 2.69 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.1582 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1742040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742040 -330.46388 -330.46388 -302.88882 -178.01145 120.57956 -851.23457 -330.46388 0 1742100 -330.47154 -330.47154 -24.444441 -50.61569 -3.4656732 -19.251959 -330.47154 0 1742200 -330.47168 -330.47168 0.22001748 1.1896908 -2.7709705 2.2413322 -330.47168 0 1742300 -330.47168 -330.47168 0.64468665 1.5372587 0.30780713 0.088994106 -330.47168 0 1742400 -330.47168 -330.47168 -0.32761791 -0.27764896 -0.36708149 -0.33812327 -330.47168 0 1742500 -330.47168 -330.47168 -0.0001236832 4.7939696e-05 0.001132362 -0.0015513513 -330.47168 0 1742589 -330.47168 -330.47168 4.3214962e-05 0.00018969846 -0.00014439702 8.4343448e-05 -330.47168 0 Loop time of 0.685435 on 1 procs for 549 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 = -330.46387821 -330.471677606 -330.471677606 Force two-norm initial, final = 1.13316 3.72083e-07 Force max component initial, final = 1.05452 2.34927e-07 Final line search alpha, max atom move = 1 2.34927e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51882 | 0.51882 | 0.51882 | 0.0 | 75.69 Neigh | 0.060861 | 0.060861 | 0.060861 | 0.0 | 8.88 Comm | 0.031545 | 0.031545 | 0.031545 | 0.0 | 4.60 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.07351 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1742589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742589 -330.52237 -330.52237 -193.2282 -195.20249 160.40133 -544.88345 -330.52237 0 1742600 -330.52535 -330.52535 -232.2362 -249.09742 -322.10446 -125.50671 -330.52535 0 1742700 -330.52619 -330.52619 2.6534849 19.381729 -3.0262077 -8.395066 -330.52619 0 1742800 -330.5262 -330.5262 0.23062839 0.023209598 0.10488362 0.56379194 -330.5262 0 1742900 -330.5262 -330.5262 0.97793532 1.1969055 1.218998 0.51790249 -330.5262 0 1743000 -330.5262 -330.5262 0.016600544 0.038959968 0.0051781463 0.0056635189 -330.5262 0 1743100 -330.5262 -330.5262 0.0088967055 0.0086489066 0.0055487782 0.012492432 -330.5262 0 1743200 -330.5262 -330.5262 0.0060861942 0.0014783548 0.012256974 0.0045232542 -330.5262 0 1743300 -330.5262 -330.5262 0.00097544906 0.00094737418 0.00097365008 0.0010053229 -330.5262 0 1743355 -330.5262 -330.5262 2.04933e-07 -3.3304607e-07 -2.2661596e-07 1.174461e-06 -330.5262 0 Loop time of 0.883995 on 1 procs for 766 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 = -330.52237043 -330.526204502 -330.526204502 Force two-norm initial, final = 0.773229 1.69538e-09 Force max component initial, final = 0.674839 1.45491e-09 Final line search alpha, max atom move = 1 1.45491e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7509 | 0.7509 | 0.7509 | 0.0 | 84.94 Neigh | 0.032809 | 0.032809 | 0.032809 | 0.0 | 3.71 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 2.33 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.07877 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1743355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743355 -330.55349 -330.55349 -71.844402 -190.80256 195.09375 -219.82439 -330.55349 0 1743400 -330.55423 -330.55423 -6.983974 -6.6452603 3.3636545 -17.670316 -330.55423 0 1743500 -330.55427 -330.55427 -0.86924498 -0.7913196 -0.019568113 -1.7968472 -330.55427 0 1743600 -330.55427 -330.55427 -0.76647238 -1.0745775 -0.4221559 -0.80268378 -330.55427 0 1743700 -330.55427 -330.55427 -1.6759459 -1.4003407 -2.2551062 -1.3723907 -330.55427 0 1743800 -330.55427 -330.55427 -0.27606106 -0.87448934 0.40815826 -0.36185208 -330.55427 0 1743900 -330.55427 -330.55427 0.5317628 0.42967542 0.696054 0.469559 -330.55427 0 1744000 -330.55427 -330.55427 -0.18220005 -0.45727917 0.15578946 -0.24511044 -330.55427 0 1744100 -330.55427 -330.55427 -0.063781656 -0.098189779 -0.004773121 -0.088382068 -330.55427 0 1744200 -330.55427 -330.55427 0.0052165173 0.0057014401 0.0048922513 0.0050558605 -330.55427 0 1744300 -330.55427 -330.55427 1.2840535e-06 -1.7703008e-05 2.0236796e-05 1.3183727e-06 -330.55427 0 1744338 -330.55427 -330.55427 9.8787369e-07 1.9320261e-06 4.437911e-07 5.8780384e-07 -330.55427 0 Loop time of 1.23609 on 1 procs for 983 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 = -330.553488949 -330.55427329 -330.55427329 Force two-norm initial, final = 0.443447 3.35997e-09 Force max component initial, final = 0.272203 2.39269e-09 Final line search alpha, max atom move = 1 2.39269e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 83.28 Neigh | 0.084902 | 0.084902 | 0.084902 | 0.0 | 6.87 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 2.12 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.08 Other | | 0.0944 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 104 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 : 1744338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744338 -330.55904 -330.55904 -8.898035 -212.07092 215.93099 -30.554182 -330.55904 0 1744400 -330.55915 -330.55915 -0.13910256 0.3706072 -2.0916222 1.3037073 -330.55915 0 1744500 -330.55915 -330.55915 -0.38839754 -0.53074737 -0.51932802 -0.11511722 -330.55915 0 1744600 -330.55915 -330.55915 -0.060342826 0.031241312 -0.18410113 -0.028168662 -330.55915 0 1744700 -330.55915 -330.55915 -0.1254382 -0.18557329 -0.05713779 -0.13360353 -330.55915 0 1744800 -330.55915 -330.55915 1.3781827e-05 1.6071662e-05 -4.843905e-07 2.5758209e-05 -330.55915 0 1744900 -330.55915 -330.55915 6.1776942e-08 -4.3186537e-07 2.0291005e-07 4.1428614e-07 -330.55915 0 1745000 -330.55915 -330.55915 2.8203161e-09 1.6936523e-09 7.4508036e-10 6.0222155e-09 -330.55915 0 1745022 -330.55915 -330.55915 1.4160526e-09 -1.1622967e-09 2.3596752e-09 3.0507794e-09 -330.55915 0 Loop time of 0.54886 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 = -330.559041856 -330.559150872 -330.559150872 Force two-norm initial, final = 0.377153 8.15858e-12 Force max component initial, final = 0.267363 3.7775e-12 Final line search alpha, max atom move = 1 3.7775e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47084 | 0.47084 | 0.47084 | 0.0 | 85.79 Neigh | 0.0063558 | 0.0063558 | 0.0063558 | 0.0 | 1.16 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.96 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.12 Other | | 0.05458 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 1745022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745022 -330.54492 -330.54492 25.382667 -233.20088 221.79165 87.557225 -330.54492 0 1745100 -330.54512 -330.54512 -1.4596295 -3.2245326 -0.92751583 -0.22683998 -330.54512 0 1745200 -330.54512 -330.54512 -0.016279116 0.83720375 -0.55806632 -0.32797478 -330.54512 0 1745300 -330.54512 -330.54512 0.40401655 0.12377435 0.86624073 0.22203456 -330.54512 0 1745400 -330.54512 -330.54512 -0.44173664 -0.58661153 -0.61767264 -0.12092576 -330.54512 0 1745500 -330.54512 -330.54512 -0.0041893316 -0.0051779306 -0.0030868399 -0.0043032242 -330.54512 0 1745600 -330.54512 -330.54512 -0.0019242648 -0.0016557595 -0.001957012 -0.0021600228 -330.54512 0 1745700 -330.54512 -330.54512 -0.00039897951 0.00040932841 -0.00092439782 -0.00068186911 -330.54512 0 1745709 -330.54512 -330.54512 -0.00034882717 -0.000306661 -0.00040142423 -0.00033839629 -330.54512 0 Loop time of 1.03221 on 1 procs for 687 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 = -330.544921201 -330.545121811 -330.545121811 Force two-norm initial, final = 0.414675 8.23214e-07 Force max component initial, final = 0.288743 4.96904e-07 Final line search alpha, max atom move = 1 4.96904e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87787 | 0.87787 | 0.87787 | 0.0 | 85.05 Neigh | 0.010603 | 0.010603 | 0.010603 | 0.0 | 1.03 Comm | 0.016773 | 0.016773 | 0.016773 | 0.0 | 1.62 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.07 Other | | 0.1261 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 28 Dangerous builds = 15 All done Total wall time: 0:31:08 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (5.00921 2.89207 136.959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67894 5.78413 7.08409 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13984 -329.13984 3401.7195 -525.29402 -525.29402 11255.747 -329.13984 0 100 -330.08841 -330.08841 -38.482061 43.735045 -122.16006 -37.021166 -330.08841 0 200 -330.0936 -330.0936 -32.940606 -33.704213 -37.239451 -27.878153 -330.0936 0 300 -330.09744 -330.09744 0.52612468 10.488879 7.6229486 -16.533454 -330.09744 0 400 -330.09769 -330.09769 -3.2212854 -7.703661 -12.173179 10.212984 -330.09769 0 500 -330.41301 -330.41301 265.65248 828.63847 -39.984616 8.3035711 -330.41301 0 600 -330.49793 -330.49793 -236.27143 -93.619117 -428.72655 -186.46863 -330.49793 0 700 -330.5252 -330.5252 -43.526285 91.950976 -8.5835762 -213.94625 -330.5252 0 800 -330.54385 -330.54385 -61.495765 21.963946 -152.98844 -53.462797 -330.54385 0 900 -330.55416 -330.55416 4.9867412 9.1333678 33.672504 -27.845648 -330.55416 0 1000 -330.55811 -330.55811 35.085763 22.202234 5.4220685 77.632986 -330.55811 0 1100 -330.55947 -330.55947 -5.2878944 32.743741 -83.340054 34.732629 -330.55947 0 1200 -330.56074 -330.56074 -12.167181 -41.59982 5.9754491 -0.87717084 -330.56074 0 1300 -330.56487 -330.56487 45.620382 71.16004 28.992701 36.708405 -330.56487 0 1400 -330.56512 -330.56512 -7.9376458 -7.6406578 -13.490614 -2.6816652 -330.56512 0 1500 -330.56569 -330.56569 -21.192539 -21.409389 -100.64287 58.474643 -330.56569 0 1600 -330.56606 -330.56606 0.90377414 7.2297749 -9.2555947 4.7371422 -330.56606 0 1700 -330.56609 -330.56609 1.5727676 3.4176606 4.8486514 -3.5480093 -330.56609 0 1800 -330.56619 -330.56619 4.8661479 8.5126207 -4.8832931 10.969116 -330.56619 0 1900 -330.56619 -330.56619 5.5889064 -0.9663976 10.033906 7.6992108 -330.56619 0 2000 -330.5662 -330.5662 -0.7580481 4.2463711 -2.7233945 -3.7971209 -330.5662 0 2100 -330.5662 -330.5662 -7.9160198 -4.8481456 -8.8867224 -10.013191 -330.5662 0 2200 -330.5662 -330.5662 0.69892378 -0.68367479 2.4587588 0.32168728 -330.5662 0 2300 -330.5662 -330.5662 -0.45271695 -0.87892787 -0.29897488 -0.1802481 -330.5662 0 2400 -330.5662 -330.5662 0.030325558 0.074302402 -0.017578184 0.034252456 -330.5662 0 2500 -330.5662 -330.5662 -0.071168735 0.038592917 -0.17485875 -0.077240373 -330.5662 0 2600 -330.5662 -330.5662 0.003648718 -0.052770982 0.17743572 -0.11371859 -330.5662 0 2682 -330.5662 -330.5662 0.022740211 0.055308177 0.019201793 -0.0062893351 -330.5662 0 Loop time of 4.63952 on 1 procs for 2682 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 = -329.139841529 -330.566199692 -330.566199692 Force two-norm initial, final = 15.1216 7.3643e-05 Force max component initial, final = 13.939 6.86479e-05 Final line search alpha, max atom move = 1 6.86479e-05 Iterations, force evaluations = 2682 5362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3253 | 3.3253 | 3.3253 | 0.0 | 71.67 Neigh | 0.73839 | 0.73839 | 0.73839 | 0.0 | 15.92 Comm | 0.1627 | 0.1627 | 0.1627 | 0.0 | 3.51 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4126 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1265 Dangerous builds = 787 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2682 -329.0025 -329.0025 3663.9789 1425.8263 -2429.8818 11995.992 -329.0025 0 2700 -329.96939 -329.96939 1429.6304 513.77085 1941.5596 1833.5607 -329.96939 0 2800 -330.32502 -330.32502 -1698.9472 -681.29129 -1698.0605 -2717.4898 -330.32502 0 2900 -330.41787 -330.41787 -9.0732195 -11.715172 44.576302 -60.080789 -330.41787 0 3000 -330.52851 -330.52851 89.392068 54.71586 251.65269 -38.192344 -330.52851 0 3100 -330.55339 -330.55339 -72.393207 44.138652 -41.75277 -219.5655 -330.55339 0 3200 -330.55705 -330.55705 74.764831 103.76975 -22.885185 143.40992 -330.55705 0 3300 -330.55872 -330.55872 -39.570829 -54.281144 -21.318612 -43.11273 -330.55872 0 3400 -330.55917 -330.55917 -5.9073289 -14.696639 -3.8546399 0.82929245 -330.55917 0 3500 -330.5594 -330.5594 -21.728767 -29.522799 -3.2344217 -32.42908 -330.5594 0 3600 -330.55962 -330.55962 -5.8132451 4.4471858 -12.99565 -8.8912713 -330.55962 0 3700 -330.55985 -330.55985 -3.5819546 -4.6172674 -2.1149268 -4.0136696 -330.55985 0 3800 -330.55986 -330.55986 -1.2026979 -0.1710665 -1.0595889 -2.3774382 -330.55986 0 3900 -330.55988 -330.55988 -0.19040575 1.6605116 1.5328218 -3.7645506 -330.55988 0 4000 -330.5599 -330.5599 -3.2123572 -4.4874222 -0.57158371 -4.5780658 -330.5599 0 4100 -330.5599 -330.5599 0.59822314 0.66136538 1.2077478 -0.074443723 -330.5599 0 4200 -330.5599 -330.5599 0.60173939 0.77354857 0.27013412 0.76153547 -330.5599 0 4300 -330.55991 -330.55991 0.42061718 0.39304067 0.51908422 0.34972666 -330.55991 0 4400 -330.55991 -330.55991 0.43229148 0.26143048 0.68879941 0.34664454 -330.55991 0 4500 -330.55991 -330.55991 -0.15579002 -0.019319195 -0.2215007 -0.22655017 -330.55991 0 4600 -330.55991 -330.55991 -0.30126693 -0.045476288 -0.38678026 -0.47154423 -330.55991 0 4700 -330.55991 -330.55991 -0.437363 -0.47287647 -0.28339889 -0.55581364 -330.55991 0 4800 -330.55991 -330.55991 0.062392171 0.30006948 0.0078084967 -0.12070146 -330.55991 0 4900 -330.55991 -330.55991 -0.10113975 -0.13882028 -0.10720466 -0.057394323 -330.55991 0 5000 -330.55991 -330.55991 0.017477024 0.022836458 0.013528308 0.016066306 -330.55991 0 5100 -330.55991 -330.55991 0.022687502 0.030688402 0.015995 0.021379105 -330.55991 0 5200 -330.55991 -330.55991 -0.00072548931 -0.0011791017 -0.00025709073 -0.0007402755 -330.55991 0 5300 -330.55991 -330.55991 4.5919919e-07 -3.3934751e-05 3.0160378e-05 5.1519709e-06 -330.55991 0 5395 -330.55991 -330.55991 -5.3077155e-05 -0.0001594645 2.999018e-05 -2.9757144e-05 -330.55991 0 Loop time of 4.20827 on 1 procs for 2713 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 = -329.002498241 -330.559906997 -330.559906997 Force two-norm initial, final = 16.4344 2.05219e-07 Force max component initial, final = 14.8528 1.9694e-07 Final line search alpha, max atom move = 1 1.9694e-07 Iterations, force evaluations = 2713 5423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2623 | 3.2623 | 3.2623 | 0.0 | 77.52 Neigh | 0.43943 | 0.43943 | 0.43943 | 0.0 | 10.44 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 3.11 Output | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3751 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 668 Dangerous builds = 387 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5395 -330.55964 -330.55964 0.49704994 -36.135979 35.937317 1.6898125 -330.55964 0 5400 -330.55964 -330.55964 -2.0167979 -3.1094071 5.4770161 -8.4180027 -330.55964 0 5500 -330.55964 -330.55964 -0.0336257 0.039753513 -0.099471412 -0.041159202 -330.55964 0 5600 -330.55964 -330.55964 -0.021712385 -0.023303114 -0.02467307 -0.01716097 -330.55964 0 5700 -330.55964 -330.55964 -0.012246412 -0.020227899 -0.0071124266 -0.009398912 -330.55964 0 5800 -330.55964 -330.55964 -1.1412582e-06 0.0004701853 9.8495647e-06 -0.00048345864 -330.55964 0 5900 -330.55964 -330.55964 -1.1447663e-08 -5.1987658e-09 -2.3246363e-08 -5.8978621e-09 -330.55964 0 5943 -330.55964 -330.55964 -1.8524531e-08 -2.0777124e-08 -1.5935645e-08 -1.8860824e-08 -330.55964 0 Loop time of 0.625008 on 1 procs for 548 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 = -330.559636 -330.55963866 -330.55963866 Force two-norm initial, final = 0.0631816 4.80623e-11 Force max component initial, final = 0.0447426 2.5727e-11 Final line search alpha, max atom move = 1 2.5727e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5466 | 0.5466 | 0.5466 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013812 | 0.013812 | 0.013812 | 0.0 | 2.21 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.10 Other | | 0.06388 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5943 -330.55884 -330.55884 1.4458117 -36.693711 36.078323 4.9528231 -330.55884 0 6000 -330.55885 -330.55885 -0.2110526 -0.15321447 -0.17801053 -0.30193281 -330.55885 0 6100 -330.55885 -330.55885 -0.1818899 0.09054942 -0.30985855 -0.32636058 -330.55885 0 6200 -330.55885 -330.55885 -0.030413088 -0.0129016 -0.049029374 -0.02930829 -330.55885 0 6300 -330.55885 -330.55885 -0.0060772374 -0.0088959169 -0.0010387796 -0.0082970158 -330.55885 0 6400 -330.55885 -330.55885 -1.8324738e-05 -6.4170292e-06 -4.8911414e-06 -4.3666044e-05 -330.55885 0 6500 -330.55885 -330.55885 6.5905316e-08 6.0792578e-08 7.5468847e-08 6.1454524e-08 -330.55885 0 6506 -330.55885 -330.55885 2.4996487e-07 1.5638888e-07 3.3761043e-07 2.5589531e-07 -330.55885 0 Loop time of 0.45483 on 1 procs for 563 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 = -330.558844718 -330.558847679 -330.558847679 Force two-norm initial, final = 0.064079 5.60648e-10 Force max component initial, final = 0.0454332 4.18001e-10 Final line search alpha, max atom move = 1 4.18001e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39624 | 0.39624 | 0.39624 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013043 | 0.013043 | 0.013043 | 0.0 | 2.87 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.13 Other | | 0.04483 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6506 -330.55755 -330.55755 2.3438653 -37.179589 36.157676 8.0535088 -330.55755 0 6600 -330.55756 -330.55756 0.10524649 0.052039067 0.24837848 0.015321931 -330.55756 0 6700 -330.55756 -330.55756 0.0012214615 0.0071518469 0.0026694466 -0.006156909 -330.55756 0 6800 -330.55756 -330.55756 2.5114329e-05 0.00032526506 0.00013969495 -0.00038961702 -330.55756 0 6900 -330.55756 -330.55756 2.5008116e-05 2.0668564e-05 2.9131569e-05 2.5224216e-05 -330.55756 0 6985 -330.55756 -330.55756 7.5179108e-09 1.2613719e-08 3.4179514e-08 -2.4239501e-08 -330.55756 0 Loop time of 0.549099 on 1 procs for 479 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 = -330.557552472 -330.557555984 -330.557555984 Force two-norm initial, final = 0.0651004 6.72502e-11 Force max component initial, final = 0.0460349 4.23183e-11 Final line search alpha, max atom move = 1 4.23183e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43161 | 0.43161 | 0.43161 | 0.0 | 78.60 Neigh | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.17 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 5.12 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.09 Other | | 0.08782 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 6985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6985 -330.55578 -330.55578 3.189917 -37.59339 36.175909 10.987231 -330.55578 0 7000 -330.55579 -330.55579 -1.8523599 -1.4197392 -0.060706563 -4.076634 -330.55579 0 7100 -330.55579 -330.55579 -0.37643101 -0.47461601 -0.63831697 -0.016360033 -330.55579 0 7200 -330.55579 -330.55579 0.0024572692 0.044207797 -4.580715e-05 -0.036790183 -330.55579 0 7300 -330.55579 -330.55579 0.019860095 0.030551709 -0.052101964 0.08113054 -330.55579 0 7400 -330.55579 -330.55579 0.00030937595 0.0020860206 0.00087430954 -0.0020322023 -330.55579 0 7500 -330.55579 -330.55579 -3.417856e-05 -1.5737005e-05 -5.2249442e-05 -3.4549234e-05 -330.55579 0 7585 -330.55579 -330.55579 2.1820031e-08 -6.5637476e-07 1.7845816e-06 -1.0627468e-06 -330.55579 0 Loop time of 0.954229 on 1 procs for 600 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 = -330.555782275 -330.555786543 -330.555786543 Force two-norm initial, final = 0.0661975 2.74883e-09 Force max component initial, final = 0.0465473 2.20953e-09 Final line search alpha, max atom move = 1 2.20953e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83862 | 0.83862 | 0.83862 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013534 | 0.013534 | 0.013534 | 0.0 | 1.42 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.1013 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7585 -330.55356 -330.55356 3.9842223 -37.934148 36.134246 13.752568 -330.55356 0 7600 -330.55356 -330.55356 -0.087474594 -3.0662266 0.91212605 1.8916768 -330.55356 0 7700 -330.55356 -330.55356 0.011966581 -0.081005939 0.34669063 -0.22978495 -330.55356 0 7800 -330.55356 -330.55356 -0.036870926 -0.081165937 -0.075524652 0.046077811 -330.55356 0 7900 -330.55356 -330.55356 -0.021537 0.046168656 -0.05264012 -0.058139536 -330.55356 0 7929 -330.55356 -330.55356 0.014533934 0.012905466 -0.024720819 0.055417155 -330.55356 0 Loop time of 0.555126 on 1 procs for 344 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.55355801 -330.553563199 -330.553563199 Force two-norm initial, final = 0.0673272 9.23639e-05 Force max component initial, final = 0.0469694 6.8616e-05 Final line search alpha, max atom move = 1 6.8616e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47452 | 0.47452 | 0.47452 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 7.03 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.06 Other | | 0.04116 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7929 -330.5509 -330.5509 4.7395271 -38.188927 36.007175 16.400334 -330.5509 0 8000 -330.55091 -330.55091 -0.12933491 -0.2486018 0.27236083 -0.41176376 -330.55091 0 8100 -330.55091 -330.55091 -0.011894899 -0.0037532209 0.04550128 -0.077432758 -330.55091 0 8200 -330.55091 -330.55091 0.065479027 0.092301847 0.047661305 0.056473928 -330.55091 0 8300 -330.55091 -330.55091 0.00049557325 -0.00455424 -0.0044985262 0.010539486 -330.55091 0 8400 -330.55091 -330.55091 2.5650926e-07 -5.5218759e-07 1.057056e-06 2.6465935e-07 -330.55091 0 8471 -330.55091 -330.55091 3.9405863e-09 2.6874281e-09 7.9520751e-09 1.1822558e-09 -330.55091 0 Loop time of 0.807681 on 1 procs for 542 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.550904251 -330.550910497 -330.550910497 Force two-norm initial, final = 0.068438 2.89058e-11 Force max component initial, final = 0.047285 9.84575e-12 Final line search alpha, max atom move = 1 9.84575e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66485 | 0.66485 | 0.66485 | 0.0 | 82.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039541 | 0.039541 | 0.039541 | 0.0 | 4.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Other | | 0.1027 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8471 -330.54785 -330.54785 5.4127464 -38.395743 35.870637 18.763346 -330.54785 0 8500 -330.54785 -330.54785 -2.6001921 -2.4612774 -4.9076839 -0.43161518 -330.54785 0 8600 -330.54785 -330.54785 -0.21673233 -0.015517756 -0.25165581 -0.38302341 -330.54785 0 8700 -330.54785 -330.54785 -0.018469453 -0.030263318 -0.0067499399 -0.018395101 -330.54785 0 8747 -330.54785 -330.54785 0.036876156 0.045457698 0.066608509 -0.0014377387 -330.54785 0 Loop time of 0.428734 on 1 procs for 276 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.54784617 -330.547853531 -330.547853531 Force two-norm initial, final = 0.0695298 0.000113276 Force max component initial, final = 0.0475413 8.24709e-05 Final line search alpha, max atom move = 1 8.24709e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38659 | 0.38659 | 0.38659 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059514 | 0.0059514 | 0.0059514 | 0.0 | 1.39 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.06 Other | | 0.03589 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8747 -330.54441 -330.54441 6.0846185 -38.47067 35.718147 21.006379 -330.54441 0 8800 -330.54442 -330.54442 0.59324363 0.48380419 0.80535569 0.49057102 -330.54442 0 8900 -330.54442 -330.54442 0.59825861 1.5019648 0.34983683 -0.05702584 -330.54442 0 9000 -330.54442 -330.54442 0.24455778 0.00050723607 0.64245085 0.090715244 -330.54442 0 9100 -330.54442 -330.54442 0.37727226 0.26858061 -0.026764653 0.89000081 -330.54442 0 9200 -330.54442 -330.54442 0.0052092468 0.0046000959 0.0060819394 0.004945705 -330.54442 0 9300 -330.54442 -330.54442 5.9408642e-06 5.5968722e-06 -4.201516e-06 1.6427237e-05 -330.54442 0 9336 -330.54442 -330.54442 -2.2725182e-07 -1.3597793e-06 1.7008651e-06 -1.0228413e-06 -330.54442 0 Loop time of 0.533536 on 1 procs for 589 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 = -330.54440924 -330.544417792 -330.544417792 Force two-norm initial, final = 0.0705539 3.05728e-09 Force max component initial, final = 0.0476343 2.10593e-09 Final line search alpha, max atom move = 1 2.10593e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47026 | 0.47026 | 0.47026 | 0.0 | 88.14 Neigh | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.36 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 2.40 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.04789 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 9336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9336 -330.54062 -330.54062 6.6295067 -38.563153 35.375669 23.076004 -330.54062 0 9400 -330.54063 -330.54063 0.58398681 1.8478715 0.057838055 -0.15374916 -330.54063 0 9500 -330.54063 -330.54063 -0.33174151 -0.63432535 -0.21308823 -0.14781093 -330.54063 0 9600 -330.54063 -330.54063 0.10659084 -0.012319577 0.20740316 0.12468894 -330.54063 0 9700 -330.54063 -330.54063 0.0005945432 -0.0035045446 -0.0007501552 0.0060383293 -330.54063 0 9800 -330.54063 -330.54063 -0.00068488071 -0.00038062942 -0.00072702197 -0.00094699073 -330.54063 0 9900 -330.54063 -330.54063 -8.741446e-08 -9.8071913e-07 -2.2677159e-07 9.4524734e-07 -330.54063 0 10000 -330.54063 -330.54063 -4.675359e-10 3.0977641e-09 -1.8981316e-09 -2.6022402e-09 -330.54063 0 10060 -330.54063 -330.54063 3.2065499e-09 -6.1576792e-10 7.4575496e-09 2.7778681e-09 -330.54063 0 Loop time of 0.622785 on 1 procs for 724 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 = -330.540619282 -330.540629016 -330.540629016 Force two-norm initial, final = 0.0714599 1.00479e-11 Force max component initial, final = 0.0477491 9.23365e-12 Final line search alpha, max atom move = 1 9.23365e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51699 | 0.51699 | 0.51699 | 0.0 | 83.01 Neigh | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.10 Comm | 0.02927 | 0.02927 | 0.02927 | 0.0 | 4.70 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.0751 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 10060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10060 -330.5365 -330.5365 7.1592037 -38.536919 35.04513 24.9694 -330.5365 0 10100 -330.53651 -330.53651 1.7850493 1.3367584 2.5011088 1.5172805 -330.53651 0 10200 -330.53651 -330.53651 -0.96989803 -1.1906106 -0.68592729 -1.0331562 -330.53651 0 10300 -330.53651 -330.53651 0.17530304 0.20292406 0.054327809 0.26865725 -330.53651 0 10400 -330.53651 -330.53651 -0.071289024 -0.013294077 -0.06144507 -0.13912793 -330.53651 0 10500 -330.53651 -330.53651 -0.00015858697 9.2771463e-05 -0.00029443973 -0.00027409263 -330.53651 0 10591 -330.53651 -330.53651 -1.5159146e-06 -2.369888e-06 3.893227e-06 -6.0710827e-06 -330.53651 0 Loop time of 0.48667 on 1 procs for 531 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 = -330.536502152 -330.536513067 -330.536513067 Force two-norm initial, final = 0.0722652 1.59974e-08 Force max component initial, final = 0.047717 7.5172e-09 Final line search alpha, max atom move = 1 7.5172e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43282 | 0.43282 | 0.43282 | 0.0 | 88.93 Neigh | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.17 Comm | 0.011959 | 0.011959 | 0.011959 | 0.0 | 2.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.04045 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 10591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10591 -330.53208 -330.53208 7.637751 -38.436594 34.661059 26.688788 -330.53208 0 10600 -330.53209 -330.53209 -8.4806435 -5.9709453 -2.8080666 -16.662919 -330.53209 0 10700 -330.5321 -330.5321 -0.1185055 0.02381934 -0.34675592 -0.032579929 -330.5321 0 10800 -330.5321 -330.5321 -0.18393178 -0.51809551 -0.054358711 0.020658867 -330.5321 0 10818 -330.5321 -330.5321 -0.047234169 -0.021039564 -0.050398205 -0.070264739 -330.5321 0 Loop time of 0.178946 on 1 procs for 227 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 = -330.532083747 -330.532095799 -330.532095799 Force two-norm initial, final = 0.0729401 0.000150742 Force max component initial, final = 0.0475931 8.70021e-05 Final line search alpha, max atom move = 1 8.70021e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15528 | 0.15528 | 0.15528 | 0.0 | 86.78 Neigh | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.73 Comm | 0.0052073 | 0.0052073 | 0.0052073 | 0.0 | 2.91 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.03 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.13 Other | | 0.01687 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 10818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10818 -330.52739 -330.52739 8.0201611 -38.283663 34.176768 28.167377 -330.52739 0 10900 -330.5274 -330.5274 -0.0164983 -0.042045492 -0.03840493 0.030955523 -330.5274 0 11000 -330.5274 -330.5274 0.0013177245 0.0020482205 0.0019403247 -3.537182e-05 -330.5274 0 11100 -330.5274 -330.5274 -0.00044647386 -0.00068358594 -0.00042589717 -0.00022993846 -330.5274 0 11200 -330.5274 -330.5274 -1.5482526e-08 -4.5459188e-07 4.3438455e-07 -2.6240254e-08 -330.5274 0 11300 -330.5274 -330.5274 1.2943432e-08 9.790044e-09 1.4937171e-08 1.410308e-08 -330.5274 0 11345 -330.5274 -330.5274 -1.4367563e-08 -1.7715622e-08 2.7543542e-09 -2.8141423e-08 -330.5274 0 Loop time of 0.460329 on 1 procs for 527 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 = -330.527389755 -330.527402972 -330.527402972 Force two-norm initial, final = 0.0734153 4.13869e-11 Force max component initial, final = 0.0474041 3.48451e-11 Final line search alpha, max atom move = 1 3.48451e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39857 | 0.39857 | 0.39857 | 0.0 | 86.58 Neigh | 0.0026112 | 0.0026112 | 0.0026112 | 0.0 | 0.57 Comm | 0.010779 | 0.010779 | 0.010779 | 0.0 | 2.34 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.04782 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 11345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11345 -330.52245 -330.52245 8.4481103 -38.012692 33.742842 29.614181 -330.52245 0 11400 -330.52246 -330.52246 0.19695924 1.0217168 0.052679142 -0.48351822 -330.52246 0 11500 -330.52246 -330.52246 0.15938353 0.22646648 -0.27348165 0.52516576 -330.52246 0 11600 -330.52246 -330.52246 0.026810135 0.10072686 -0.013929395 -0.0063670659 -330.52246 0 11700 -330.52246 -330.52246 -0.021457151 -0.021464576 -0.021602596 -0.021304281 -330.52246 0 11800 -330.52246 -330.52246 -1.9186226e-06 0.00014839032 -7.3621408e-07 -0.00015340998 -330.52246 0 11900 -330.52246 -330.52246 3.8651651e-08 1.4166172e-06 -1.8414861e-06 5.4082382e-07 -330.52246 0 11999 -330.52246 -330.52246 -5.8204376e-09 -5.8278934e-09 -6.855851e-09 -4.7775682e-09 -330.52246 0 Loop time of 0.627727 on 1 procs for 654 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 = -330.522445984 -330.522460115 -330.522460115 Force two-norm initial, final = 0.0738515 1.92235e-11 Force max component initial, final = 0.0470689 8.48895e-12 Final line search alpha, max atom move = 1 8.48895e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54283 | 0.54283 | 0.54283 | 0.0 | 86.48 Neigh | 0.0029109 | 0.0029109 | 0.0029109 | 0.0 | 0.46 Comm | 0.014523 | 0.014523 | 0.014523 | 0.0 | 2.31 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.06673 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 11999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11999 -330.51728 -330.51728 8.7838507 -37.686622 33.21259 30.825584 -330.51728 0 12000 -330.51728 -330.51728 -22.719079 -27.886628 -15.867085 -24.403524 -330.51728 0 12100 -330.51729 -330.51729 -0.80481281 -0.16245451 -1.6036411 -0.64834287 -330.51729 0 12200 -330.51729 -330.51729 -0.066606489 -0.32759595 0.046541878 0.081234608 -330.51729 0 12300 -330.51729 -330.51729 -0.022525233 -0.036255863 0.066266764 -0.097586601 -330.51729 0 12400 -330.51729 -330.51729 0.0087469288 0.0047513268 0.011679851 0.0098096088 -330.51729 0 12473 -330.51729 -330.51729 -5.3282306e-06 -9.977749e-05 0.000619926 -0.0005361332 -330.51729 0 Loop time of 0.429567 on 1 procs for 474 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 = -330.517277454 -330.517292486 -330.517292486 Force two-norm initial, final = 0.0740684 1.04495e-06 Force max component initial, final = 0.0466655 7.67603e-07 Final line search alpha, max atom move = 1 7.67603e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36485 | 0.36485 | 0.36485 | 0.0 | 84.93 Neigh | 0.0026054 | 0.0026054 | 0.0026054 | 0.0 | 0.61 Comm | 0.010943 | 0.010943 | 0.010943 | 0.0 | 2.55 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.10 Other | | 0.05063 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 12473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12473 -330.51191 -330.51191 9.0841979 -37.282192 32.645133 31.889652 -330.51191 0 12500 -330.51192 -330.51192 0.61104881 -4.7235316 0.91827871 5.6383993 -330.51192 0 12600 -330.51192 -330.51192 0.61924428 0.58921317 -0.17574589 1.4442656 -330.51192 0 12700 -330.51192 -330.51192 0.47302982 0.070584823 1.2089487 0.13955599 -330.51192 0 12800 -330.51192 -330.51192 0.28513035 0.59770029 0.078375029 0.17931574 -330.51192 0 12900 -330.51192 -330.51192 0.024826102 0.038044882 0.028694309 0.0077391141 -330.51192 0 13000 -330.51192 -330.51192 -5.149613e-05 -0.00019403118 4.5569435e-05 -6.0266442e-06 -330.51192 0 13100 -330.51192 -330.51192 -4.2057759e-09 4.5174307e-08 -8.4043081e-09 -4.9387327e-08 -330.51192 0 13129 -330.51192 -330.51192 9.8031769e-08 1.1582447e-07 7.3547171e-08 1.0472366e-07 -330.51192 0 Loop time of 0.503963 on 1 procs for 656 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 = -330.511909143 -330.511924972 -330.511924972 Force two-norm initial, final = 0.0741329 2.2206e-10 Force max component initial, final = 0.0461651 1.4343e-10 Final line search alpha, max atom move = 1 1.4343e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43909 | 0.43909 | 0.43909 | 0.0 | 87.13 Neigh | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.33 Comm | 0.01425 | 0.01425 | 0.01425 | 0.0 | 2.83 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.13 Other | | 0.04816 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 13129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13129 -330.50637 -330.50637 9.3656234 -36.794555 32.05151 32.839915 -330.50637 0 13200 -330.50638 -330.50638 2.3228155 2.5640787 0.89025319 3.5141147 -330.50638 0 13300 -330.50638 -330.50638 -0.029303893 0.17354663 -0.036647687 -0.22481063 -330.50638 0 13400 -330.50638 -330.50638 -0.052368932 -0.010668099 0.0017368209 -0.14817552 -330.50638 0 13500 -330.50638 -330.50638 -0.00012446992 -0.010673944 0.014296145 -0.0039956113 -330.50638 0 13600 -330.50638 -330.50638 -1.5549702e-09 4.5966764e-08 2.3714168e-08 -7.4345842e-08 -330.50638 0 13663 -330.50638 -330.50638 -1.0503894e-09 -3.0630903e-09 2.6338634e-09 -2.7219413e-09 -330.50638 0 Loop time of 0.428617 on 1 procs for 534 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 = -330.5063655 -330.506382037 -330.506382037 Force two-norm initial, final = 0.0740665 1.17036e-11 Force max component initial, final = 0.0455617 3.79318e-12 Final line search alpha, max atom move = 1 3.79318e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3752 | 0.3752 | 0.3752 | 0.0 | 87.54 Neigh | 0.0019209 | 0.0019209 | 0.0019209 | 0.0 | 0.45 Comm | 0.011632 | 0.011632 | 0.011632 | 0.0 | 2.71 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.12 Other | | 0.03926 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 13663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13663 -330.50067 -330.50067 9.6286472 -36.221884 31.434123 33.673702 -330.50067 0 13700 -330.50069 -330.50069 -0.95161469 -0.8383213 -0.72505993 -1.2914628 -330.50069 0 13800 -330.50069 -330.50069 -0.14953322 -0.20745839 -0.0036407616 -0.2375005 -330.50069 0 13900 -330.50069 -330.50069 -0.0017342373 -0.0035966212 0.0010012247 -0.0026073154 -330.50069 0 14000 -330.50069 -330.50069 -2.3772761e-05 -0.00010013002 0.00010339359 -7.4581856e-05 -330.50069 0 14084 -330.50069 -330.50069 7.7960704e-08 5.5512351e-08 3.8098259e-08 1.402715e-07 -330.50069 0 Loop time of 0.383652 on 1 procs for 421 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 = -330.500670515 -330.500687663 -330.500687663 Force two-norm initial, final = 0.0738632 2.2902e-10 Force max component initial, final = 0.044853 1.73693e-10 Final line search alpha, max atom move = 1 1.73693e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33302 | 0.33302 | 0.33302 | 0.0 | 86.80 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 2.94 Comm | 0.009176 | 0.009176 | 0.009176 | 0.0 | 2.39 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.10 Other | | 0.02972 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 14084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14084 -330.49485 -330.49485 9.8709276 -35.562785 30.791406 34.384161 -330.49485 0 14100 -330.49486 -330.49486 11.7163 14.054914 13.48573 7.6082567 -330.49486 0 14200 -330.49487 -330.49487 -0.073192375 -0.053365313 -0.046809832 -0.11940198 -330.49487 0 14221 -330.49487 -330.49487 0.0097087165 0.0071930336 0.014981434 0.0069516822 -330.49487 0 Loop time of 0.103605 on 1 procs for 137 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 = -330.494847678 -330.494865326 -330.494865326 Force two-norm initial, final = 0.0735117 3.7529e-05 Force max component initial, final = 0.0440373 1.85511e-05 Final line search alpha, max atom move = 1 1.85511e-05 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089268 | 0.089268 | 0.089268 | 0.0 | 86.16 Neigh | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 1.91 Comm | 0.0029609 | 0.0029609 | 0.0029609 | 0.0 | 2.86 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.04 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.12 Other | | 0.009236 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 14221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14221 -330.48892 -330.48892 10.110009 -34.806676 30.14514 34.991565 -330.48892 0 14300 -330.48894 -330.48894 0.032177664 0.47045173 -0.47462977 0.10071104 -330.48894 0 14400 -330.48894 -330.48894 -0.0025722159 0.0056519269 -0.0030354255 -0.010333149 -330.48894 0 14493 -330.48894 -330.48894 0.0079142775 0.042924187 -0.019204764 2.3410005e-05 -330.48894 0 Loop time of 0.208974 on 1 procs for 272 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488919971 -330.488937979 -330.488937979 Force two-norm initial, final = 0.0730308 5.99931e-05 Force max component initial, final = 0.0433304 5.31565e-05 Final line search alpha, max atom move = 1 5.31565e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17781 | 0.17781 | 0.17781 | 0.0 | 85.09 Neigh | 0.0056801 | 0.0056801 | 0.0056801 | 0.0 | 2.72 Comm | 0.0061617 | 0.0061617 | 0.0061617 | 0.0 | 2.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.14 Other | | 0.01899 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 14493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14493 -330.48291 -330.48291 10.334632 -33.926272 29.43798 35.492189 -330.48291 0 14500 -330.48292 -330.48292 2.1234437 3.0482578 2.5071174 0.81495589 -330.48292 0 14600 -330.48293 -330.48293 -0.0057112488 -0.064546975 -0.0012127469 0.048625975 -330.48293 0 14700 -330.48293 -330.48293 0.00065060416 0.0010114368 0.00078202456 0.00015835111 -330.48293 0 14800 -330.48293 -330.48293 -3.2941196e-05 5.3957941e-06 5.4304171e-05 -0.00015852355 -330.48293 0 14900 -330.48293 -330.48293 -1.1795411e-09 3.440651e-08 -1.7400341e-08 -2.0544792e-08 -330.48293 0 15000 -330.48293 -330.48293 -9.6039743e-09 -2.036775e-08 -2.2414031e-09 -6.20277e-09 -330.48293 0 15006 -330.48293 -330.48293 1.1711117e-09 1.0283377e-09 1.7932256e-09 6.9177175e-10 -330.48293 0 Loop time of 0.465672 on 1 procs for 513 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 = -330.482909688 -330.482928023 -330.482928023 Force two-norm initial, final = 0.0723599 3.59125e-12 Force max component initial, final = 0.0439507 2.22055e-12 Final line search alpha, max atom move = 1 2.22055e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40818 | 0.40818 | 0.40818 | 0.0 | 87.65 Neigh | 0.0054481 | 0.0054481 | 0.0054481 | 0.0 | 1.17 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 2.46 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.04 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 15006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15006 -330.47684 -330.47684 10.547682 -33.022652 28.769095 35.896602 -330.47684 0 15100 -330.47686 -330.47686 -0.026990516 -0.028548043 0.12197038 -0.17439389 -330.47686 0 15200 -330.47686 -330.47686 -0.18416538 0.031343871 -0.031003515 -0.5528365 -330.47686 0 15300 -330.47686 -330.47686 -0.036251434 -0.017599859 -0.049786453 -0.04136799 -330.47686 0 15400 -330.47686 -330.47686 -0.016180476 -0.020210796 -0.014659337 -0.013671295 -330.47686 0 15500 -330.47686 -330.47686 5.5670375e-06 -1.2244898e-06 6.0592517e-06 1.1866351e-05 -330.47686 0 15600 -330.47686 -330.47686 -7.6594533e-08 -2.3238331e-08 7.7532846e-09 -2.1429855e-07 -330.47686 0 15652 -330.47686 -330.47686 -7.6377884e-10 -7.4619272e-10 -7.3801743e-11 -1.471342e-09 -330.47686 0 Loop time of 0.477636 on 1 procs for 646 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 = -330.476838789 -330.476857327 -330.476857327 Force two-norm initial, final = 0.0716423 4.6265e-12 Force max component initial, final = 0.044452 1.82198e-12 Final line search alpha, max atom move = 1 1.82198e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41664 | 0.41664 | 0.41664 | 0.0 | 87.23 Neigh | 0.0025947 | 0.0025947 | 0.0025947 | 0.0 | 0.54 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 2.83 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.13 Other | | 0.04419 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 15652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15652 -330.47073 -330.47073 10.760465 -31.968478 28.061908 36.187963 -330.47073 0 15700 -330.47075 -330.47075 0.74401445 0.89361626 0.88239961 0.4560275 -330.47075 0 15800 -330.47075 -330.47075 -0.080118277 -0.085592531 -0.071409585 -0.083352717 -330.47075 0 15900 -330.47075 -330.47075 3.6388911e-05 3.4264608e-05 3.521739e-05 3.9684735e-05 -330.47075 0 15964 -330.47075 -330.47075 8.4168939e-07 1.5863975e-06 -7.5251502e-06 8.4638209e-06 -330.47075 0 Loop time of 0.351997 on 1 procs for 312 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 = -330.470728635 -330.470747258 -330.470747258 Force two-norm initial, final = 0.0707225 1.42558e-08 Force max component initial, final = 0.0448133 1.0481e-08 Final line search alpha, max atom move = 1 1.0481e-08 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31913 | 0.31913 | 0.31913 | 0.0 | 90.66 Neigh | 0.0041416 | 0.0041416 | 0.0041416 | 0.0 | 1.18 Comm | 0.0068614 | 0.0068614 | 0.0068614 | 0.0 | 1.95 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.08 Other | | 0.02152 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15964 -330.4646 -330.4646 10.963949 -30.799384 27.333008 36.358223 -330.4646 0 16000 -330.46462 -330.46462 0.29789639 0.4093037 0.20412805 0.28025741 -330.46462 0 16100 -330.46462 -330.46462 -0.13426287 -0.0421309 -0.26090306 -0.099754658 -330.46462 0 16200 -330.46462 -330.46462 -0.069011471 -0.12911866 0.0056477298 -0.083563479 -330.46462 0 16300 -330.46462 -330.46462 -0.004437691 0.00033265866 -0.0063831855 -0.0072625461 -330.46462 0 16400 -330.46462 -330.46462 -1.4300266e-07 6.2486566e-07 1.7339792e-06 -2.7878529e-06 -330.46462 0 16488 -330.46462 -330.46462 1.0655228e-07 1.5881438e-07 6.5112853e-08 9.5729611e-08 -330.46462 0 Loop time of 0.782724 on 1 procs for 524 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 = -330.464600121 -330.464618713 -330.464618713 Force two-norm initial, final = 0.06963 2.50695e-10 Force max component initial, final = 0.0450246 1.9668e-10 Final line search alpha, max atom move = 1 1.9668e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.703 | 0.703 | 0.703 | 0.0 | 89.82 Neigh | 0.0035813 | 0.0035813 | 0.0035813 | 0.0 | 0.46 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 3.09 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.06 Other | | 0.05138 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 16488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16488 -330.45847 -330.45847 11.158118 -29.50953 26.581167 36.402716 -330.45847 0 16500 -330.45849 -330.45849 -2.5268954 -3.5514207 0.97045711 -4.9997226 -330.45849 0 16600 -330.45849 -330.45849 0.59491468 0.4066913 0.5905673 0.78748544 -330.45849 0 16700 -330.45849 -330.45849 -0.088772649 0.12636112 -0.24008186 -0.15259721 -330.45849 0 16800 -330.45849 -330.45849 -0.1275733 -0.25504824 -0.35579945 0.22812779 -330.45849 0 16900 -330.45849 -330.45849 -0.010340127 -0.015995212 -0.0075303574 -0.0074948121 -330.45849 0 17000 -330.45849 -330.45849 -5.755976e-06 -5.9521644e-06 -1.8426657e-06 -9.4730979e-06 -330.45849 0 17100 -330.45849 -330.45849 7.3979497e-08 5.9864174e-07 -1.6355522e-07 -2.1314802e-07 -330.45849 0 17138 -330.45849 -330.45849 -1.4687976e-08 -9.3707715e-09 -1.0599749e-08 -2.4093409e-08 -330.45849 0 Loop time of 0.490897 on 1 procs for 650 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 = -330.458473706 -330.458492153 -330.458492153 Force two-norm initial, final = 0.0683566 4.71242e-11 Force max component initial, final = 0.0450802 2.98361e-11 Final line search alpha, max atom move = 1 2.98361e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42518 | 0.42518 | 0.42518 | 0.0 | 86.61 Neigh | 0.0050087 | 0.0050087 | 0.0050087 | 0.0 | 1.02 Comm | 0.014159 | 0.014159 | 0.014159 | 0.0 | 2.88 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.11 Other | | 0.04586 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17138 -330.45237 -330.45237 11.341677 -28.094891 25.805298 36.314624 -330.45237 0 17200 -330.45239 -330.45239 1.3364228 2.1486951 1.2009675 0.65960569 -330.45239 0 17300 -330.45239 -330.45239 -0.14230806 -0.40247741 0.53113131 -0.55557809 -330.45239 0 17400 -330.45239 -330.45239 -0.025841521 -0.29412046 0.046583282 0.17001261 -330.45239 0 17500 -330.45239 -330.45239 0.0027914034 0.032683276 -0.03585118 0.011542114 -330.45239 0 17600 -330.45239 -330.45239 0.0014484503 0.0015431687 0.0014757811 0.0013264012 -330.45239 0 17661 -330.45239 -330.45239 -0.00082623719 -0.0011401161 -0.00094642863 -0.00039216689 -330.45239 0 Loop time of 0.583083 on 1 procs for 523 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 = -330.452369429 -330.452387616 -330.452387616 Force two-norm initial, final = 0.0668943 1.98191e-06 Force max component initial, final = 0.0449716 1.41197e-06 Final line search alpha, max atom move = 1 1.41197e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50331 | 0.50331 | 0.50331 | 0.0 | 86.32 Neigh | 0.0019631 | 0.0019631 | 0.0019631 | 0.0 | 0.34 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 1.95 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.08 Other | | 0.06585 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17661 -330.44631 -330.44631 11.517161 -26.552018 25.006401 36.097099 -330.44631 0 17700 -330.44632 -330.44632 0.042241378 0.30425272 -0.23278785 0.055259265 -330.44632 0 17800 -330.44632 -330.44632 0.039667508 0.087232194 -0.0030469134 0.034817243 -330.44632 0 17900 -330.44632 -330.44632 0.026975127 0.030825017 0.039470284 0.01063008 -330.44632 0 17994 -330.44632 -330.44632 0.018380785 0.011124618 0.029716594 0.014301144 -330.44632 0 Loop time of 0.244321 on 1 procs for 333 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44630692 -330.446324738 -330.446324738 Force two-norm initial, final = 0.0652465 4.776e-05 Force max component initial, final = 0.0447027 3.68007e-05 Final line search alpha, max atom move = 1 3.68007e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21228 | 0.21228 | 0.21228 | 0.0 | 86.88 Neigh | 0.00196 | 0.00196 | 0.00196 | 0.0 | 0.80 Comm | 0.0069573 | 0.0069573 | 0.0069573 | 0.0 | 2.85 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.12 Other | | 0.02278 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17994 -330.44031 -330.44031 11.706331 -24.862574 24.216323 35.765245 -330.44031 0 18000 -330.44032 -330.44032 -0.36627669 -13.990273 0.25782391 12.633619 -330.44032 0 18100 -330.44032 -330.44032 -0.92442847 -1.3855819 -0.66751262 -0.7201909 -330.44032 0 18200 -330.44032 -330.44032 -0.13823458 0.13269198 -0.084771009 -0.46262472 -330.44032 0 18300 -330.44032 -330.44032 -0.11601352 0.071023299 -0.21110052 -0.20796335 -330.44032 0 18400 -330.44032 -330.44032 0.010616111 0.016472872 0.0037192398 0.011656222 -330.44032 0 18500 -330.44032 -330.44032 0.00027828835 -0.001519906 0.0030185051 -0.000663734 -330.44032 0 18600 -330.44032 -330.44032 2.982702e-06 -2.821339e-05 -1.5232838e-05 5.2394334e-05 -330.44032 0 18700 -330.44032 -330.44032 -2.2991245e-07 -2.3458769e-07 -2.3170375e-07 -2.2344591e-07 -330.44032 0 18755 -330.44032 -330.44032 -1.6513099e-08 -1.0444224e-08 -4.6648501e-08 7.5534267e-09 -330.44032 0 Loop time of 0.755903 on 1 procs for 761 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 = -330.440305411 -330.440322774 -330.440322774 Force two-norm initial, final = 0.063438 7.47925e-11 Force max component initial, final = 0.0442922 5.77698e-11 Final line search alpha, max atom move = 1 5.77698e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65159 | 0.65159 | 0.65159 | 0.0 | 86.20 Neigh | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.48 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 2.19 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.08329 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 18755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18755 -330.43438 -330.43438 11.85342 -23.061691 23.343606 35.278345 -330.43438 0 18800 -330.4344 -330.4344 0.175389 3.7671505 0.76757493 -4.0085584 -330.4344 0 18900 -330.4344 -330.4344 -0.044062607 -0.088276325 -0.011053632 -0.032857864 -330.4344 0 19000 -330.4344 -330.4344 -0.00083780451 -0.00075054026 -0.00045810399 -0.0013047693 -330.4344 0 19100 -330.4344 -330.4344 -2.4791401e-05 0.00017528113 -0.00010642454 -0.0001432308 -330.4344 0 19179 -330.4344 -330.4344 -8.5160682e-07 -9.5233968e-07 -8.5659e-07 -7.458908e-07 -330.4344 0 Loop time of 0.31835 on 1 procs for 424 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 = -330.434383822 -330.434400611 -330.434400611 Force two-norm initial, final = 0.0614046 1.83642e-09 Force max component initial, final = 0.0436897 1.17946e-09 Final line search alpha, max atom move = 1 1.17946e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27479 | 0.27479 | 0.27479 | 0.0 | 86.32 Neigh | 0.0042765 | 0.0042765 | 0.0042765 | 0.0 | 1.34 Comm | 0.0092082 | 0.0092082 | 0.0092082 | 0.0 | 2.89 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.12 Other | | 0.02962 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 19179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19179 -330.42856 -330.42856 12.014601 -21.117772 22.478938 34.682638 -330.42856 0 19200 -330.42858 -330.42858 5.654857 5.3312096 5.9298089 5.7035526 -330.42858 0 19300 -330.42858 -330.42858 0.011133321 -0.0034880101 -0.12843184 0.16531981 -330.42858 0 19400 -330.42858 -330.42858 0.010790422 0.0012692298 0.014551923 0.016550112 -330.42858 0 19419 -330.42858 -330.42858 -0.0010754557 -0.0005095419 -0.00075283928 -0.001963986 -330.42858 0 Loop time of 0.288902 on 1 procs for 240 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 = -330.428560633 -330.428576777 -330.428576777 Force two-norm initial, final = 0.0592301 2.91504e-06 Force max component initial, final = 0.0429525 2.43225e-06 Final line search alpha, max atom move = 1 2.43225e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23236 | 0.23236 | 0.23236 | 0.0 | 80.43 Neigh | 0.0033135 | 0.0033135 | 0.0033135 | 0.0 | 1.15 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 5.87 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.08 Other | | 0.03599 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 19419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19419 -330.42285 -330.42285 12.170381 -19.049329 21.593397 33.967075 -330.42285 0 19500 -330.42287 -330.42287 -0.057555764 0.077864623 0.22669409 -0.47722601 -330.42287 0 19600 -330.42287 -330.42287 0.00056312882 0.00053625517 -0.00026189862 0.0014150299 -330.42287 0 19700 -330.42287 -330.42287 -0.00015632811 -0.00017800677 -0.00021306545 -7.7912123e-05 -330.42287 0 19800 -330.42287 -330.42287 1.9417421e-07 -2.4123174e-05 2.309483e-05 1.6108667e-06 -330.42287 0 19870 -330.42287 -330.42287 8.4663602e-09 3.8183394e-09 5.5513378e-09 1.6029403e-08 -330.42287 0 Loop time of 0.663947 on 1 procs for 451 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422853993 -330.422869419 -330.422869419 Force two-norm initial, final = 0.0569083 2.31855e-11 Force max component initial, final = 0.0420668 1.98515e-11 Final line search alpha, max atom move = 1 1.98515e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56597 | 0.56597 | 0.56597 | 0.0 | 85.24 Neigh | 0.0026436 | 0.0026436 | 0.0026436 | 0.0 | 0.40 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 2.34 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.07929 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 19870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19870 -330.41728 -330.41728 12.320786 -16.867421 20.68963 33.14015 -330.41728 0 19900 -330.4173 -330.4173 0.19612346 -1.6203107 2.7989873 -0.59030622 -330.4173 0 20000 -330.4173 -330.4173 -0.03171359 -0.077389085 0.0045344249 -0.02228611 -330.4173 0 20066 -330.4173 -330.4173 -0.0084942885 -0.0033707278 -0.00070468923 -0.021407449 -330.4173 0 Loop time of 0.342662 on 1 procs for 196 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41728162 -330.417296265 -330.417296265 Force two-norm initial, final = 0.0544665 2.69188e-05 Force max component initial, final = 0.0410431 2.65122e-05 Final line search alpha, max atom move = 1 2.65122e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27229 | 0.27229 | 0.27229 | 0.0 | 79.46 Neigh | 0.016807 | 0.016807 | 0.016807 | 0.0 | 4.90 Comm | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 1.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.06 Other | | 0.0482 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 20066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20066 -330.41186 -330.41186 12.444399 -14.606238 19.763875 32.175559 -330.41186 0 20100 -330.41187 -330.41187 -0.083033641 -0.41414911 -0.38296692 0.5480151 -330.41187 0 20200 -330.41187 -330.41187 -0.041686649 -0.04832857 -0.026776857 -0.049954521 -330.41187 0 20300 -330.41187 -330.41187 0.005466802 0.02352786 -0.0026266107 -0.0045008431 -330.41187 0 20400 -330.41187 -330.41187 0.0010762476 -5.530074e-05 0.00088741619 0.0023966273 -330.41187 0 20500 -330.41187 -330.41187 1.0456788e-07 2.2547015e-07 2.2755895e-07 -1.3932547e-07 -330.41187 0 20600 -330.41187 -330.41187 3.1320424e-09 2.302097e-09 1.1241653e-08 -4.1476224e-09 -330.41187 0 20658 -330.41187 -330.41187 2.8053759e-09 7.1433448e-09 1.1707642e-09 1.0201873e-10 -330.41187 0 Loop time of 0.832009 on 1 procs for 592 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 = -330.411860779 -330.411874587 -330.411874587 Force two-norm initial, final = 0.0519073 9.48106e-12 Force max component initial, final = 0.039849 8.84723e-12 Final line search alpha, max atom move = 1 8.84723e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69987 | 0.69987 | 0.69987 | 0.0 | 84.12 Neigh | 0.0027542 | 0.0027542 | 0.0027542 | 0.0 | 0.33 Comm | 0.013035 | 0.013035 | 0.013035 | 0.0 | 1.57 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.1157 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 20658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20658 -330.40661 -330.40661 12.553571 -12.292197 18.817451 31.13546 -330.40661 0 20700 -330.40662 -330.40662 0.81249943 0.54744575 2.4393693 -0.54931674 -330.40662 0 20800 -330.40662 -330.40662 0.084364747 0.1262718 -0.071623071 0.19844551 -330.40662 0 20900 -330.40662 -330.40662 0.034562801 -0.018462192 0.044859423 0.077291171 -330.40662 0 21000 -330.40662 -330.40662 0.00062392085 0.001179771 -0.00010205614 0.00079404764 -330.40662 0 21100 -330.40662 -330.40662 -5.5980556e-07 -3.2062938e-07 -4.4434427e-07 -9.1444304e-07 -330.40662 0 21146 -330.40662 -330.40662 1.2294298e-08 3.5936024e-08 -1.7962899e-08 1.890977e-08 -330.40662 0 Loop time of 0.3808 on 1 procs for 488 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 = -330.406608237 -330.406621164 -330.406621164 Force two-norm initial, final = 0.0493156 5.91942e-11 Force max component initial, final = 0.0385613 4.45082e-11 Final line search alpha, max atom move = 1 4.45082e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33424 | 0.33424 | 0.33424 | 0.0 | 87.77 Neigh | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.52 Comm | 0.010374 | 0.010374 | 0.010374 | 0.0 | 2.72 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.11 Other | | 0.03366 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 21146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21146 -330.40154 -330.40154 12.611999 -9.9678703 17.84724 29.956627 -330.40154 0 21200 -330.40155 -330.40155 0.78571082 0.11002784 0.44896272 1.7981419 -330.40155 0 21300 -330.40155 -330.40155 0.32380199 0.59273662 0.23385061 0.14481875 -330.40155 0 21400 -330.40155 -330.40155 0.47000471 -0.0096777961 0.41092998 1.008762 -330.40155 0 21500 -330.40155 -330.40155 -0.95781476 -0.64813618 -1.1846148 -1.0406933 -330.40155 0 21600 -330.40155 -330.40155 -0.00069134221 -0.0010903307 -0.00074486844 -0.00023882746 -330.40155 0 21700 -330.40155 -330.40155 1.165008e-07 -4.4787619e-07 2.1947918e-05 -2.115054e-05 -330.40155 0 21800 -330.40155 -330.40155 4.1386034e-07 2.637345e-07 5.9236437e-07 3.8548216e-07 -330.40155 0 21829 -330.40155 -330.40155 -4.8792248e-08 1.1539337e-08 -6.6929009e-08 -9.0987074e-08 -330.40155 0 Loop time of 0.52722 on 1 procs for 683 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4015402 -330.401552205 -330.401552205 Force two-norm initial, final = 0.0466581 1.93462e-10 Force max component initial, final = 0.0371018 1.12688e-10 Final line search alpha, max atom move = 1 1.12688e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45925 | 0.45925 | 0.45925 | 0.0 | 87.11 Neigh | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.43 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 2.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.14 Other | | 0.04997 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 21829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21829 -330.39667 -330.39667 12.612532 -7.6731564 16.852913 28.657841 -330.39667 0 21900 -330.39668 -330.39668 -0.0093147068 0.007070211 0.0063408649 -0.041355196 -330.39668 0 22000 -330.39668 -330.39668 0.0021170135 0.002846945 -0.0017113851 0.0052154807 -330.39668 0 22100 -330.39668 -330.39668 -8.5267202e-06 -4.6888668e-06 1.3678414e-05 -3.4569708e-05 -330.39668 0 22130 -330.39668 -330.39668 2.1832006e-05 2.3825361e-05 1.5671191e-05 2.5999465e-05 -330.39668 0 Loop time of 0.232504 on 1 procs for 301 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396672189 -330.396683238 -330.396683238 Force two-norm initial, final = 0.0439753 5.36782e-08 Force max component initial, final = 0.0354936 3.2201e-08 Final line search alpha, max atom move = 1 3.2201e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20144 | 0.20144 | 0.20144 | 0.0 | 86.64 Neigh | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.91 Comm | 0.0066304 | 0.0066304 | 0.0066304 | 0.0 | 2.85 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.12 Other | | 0.02198 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 22130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22130 -330.39202 -330.39202 12.533792 -5.4656865 15.831763 27.235298 -330.39202 0 22200 -330.39203 -330.39203 0.9277032 1.9132321 0.4717143 0.39816324 -330.39203 0 22300 -330.39203 -330.39203 0.34080336 0.61404739 -0.12990555 0.53826823 -330.39203 0 22400 -330.39203 -330.39203 0.16265934 0.10777577 -0.013750454 0.39395271 -330.39203 0 22500 -330.39203 -330.39203 -0.027270309 -0.33391871 0.061332724 0.19077506 -330.39203 0 22600 -330.39203 -330.39203 -0.00027079667 -0.0003448098 0.0001082769 -0.00057585712 -330.39203 0 22700 -330.39203 -330.39203 1.5956587e-05 -4.63185e-05 -1.3212924e-05 0.00010740118 -330.39203 0 22800 -330.39203 -330.39203 -1.013409e-09 -2.2535856e-09 5.3969604e-08 -5.4756246e-08 -330.39203 0 22900 -330.39203 -330.39203 3.4529344e-08 5.9714375e-08 2.8275036e-08 1.5598622e-08 -330.39203 0 22977 -330.39203 -330.39203 -4.6835473e-09 3.9942173e-10 -6.5527854e-09 -7.8972783e-09 -330.39203 0 Loop time of 0.737642 on 1 procs for 847 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 = -330.39201895 -330.392029018 -330.392029018 Force two-norm initial, final = 0.041282 1.2959e-11 Force max component initial, final = 0.0337322 9.7811e-12 Final line search alpha, max atom move = 1 9.7811e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63758 | 0.63758 | 0.63758 | 0.0 | 86.43 Neigh | 0.003123 | 0.003123 | 0.003123 | 0.0 | 0.42 Comm | 0.039141 | 0.039141 | 0.039141 | 0.0 | 5.31 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.05693 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 22977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22977 -330.38759 -330.38759 12.357678 -3.3944643 14.781599 25.6859 -330.38759 0 23000 -330.3876 -330.3876 -1.0220994 -0.8801283 -1.3858266 -0.80034324 -330.3876 0 23100 -330.3876 -330.3876 0.00028965621 0.032667474 -0.0092303554 -0.02256815 -330.3876 0 23200 -330.3876 -330.3876 -0.0023919371 -0.0050273325 -0.0034017557 0.0012532768 -330.3876 0 23300 -330.3876 -330.3876 -8.8842628e-08 1.8912157e-05 2.362481e-05 -4.2803495e-05 -330.3876 0 23353 -330.3876 -330.3876 7.6539735e-08 1.4875513e-06 2.5249772e-06 -3.7829093e-06 -330.3876 0 Loop time of 0.289048 on 1 procs for 376 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387594367 -330.387603435 -330.387603435 Force two-norm initial, final = 0.0385811 7.66566e-09 Force max component initial, final = 0.0318136 4.68535e-09 Final line search alpha, max atom move = 1 4.68535e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25102 | 0.25102 | 0.25102 | 0.0 | 86.84 Neigh | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 0.77 Comm | 0.0082145 | 0.0082145 | 0.0082145 | 0.0 | 2.84 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.11 Other | | 0.02719 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 23353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23353 -330.38341 -330.38341 12.066942 -1.5070229 13.700694 24.007156 -330.38341 0 23400 -330.38342 -330.38342 0.18139318 0.45452489 0.11433318 -0.024678528 -330.38342 0 23500 -330.38342 -330.38342 0.079361553 0.14173027 -0.026007586 0.12236198 -330.38342 0 23600 -330.38342 -330.38342 0.18726943 0.06383394 0.40940779 0.088566548 -330.38342 0 23700 -330.38342 -330.38342 0.079948066 -0.023630359 0.21475525 0.048719309 -330.38342 0 23800 -330.38342 -330.38342 -0.11988104 -0.13977234 -0.076811221 -0.14305957 -330.38342 0 23900 -330.38342 -330.38342 -2.8174747e-06 -1.6074983e-05 -8.1080823e-06 1.5730642e-05 -330.38342 0 24000 -330.38342 -330.38342 -1.5919765e-06 1.5503033e-06 -3.195627e-06 -3.1306057e-06 -330.38342 0 24100 -330.38342 -330.38342 -3.6343889e-08 -2.4756426e-07 1.0488793e-07 3.3644659e-08 -330.38342 0 24200 -330.38342 -330.38342 3.3317404e-10 4.6816299e-10 -5.2123308e-11 5.8348245e-10 -330.38342 0 24238 -330.38342 -330.38342 -6.302966e-09 -7.6215211e-09 -3.2573314e-09 -8.0300454e-09 -330.38342 0 Loop time of 0.805739 on 1 procs for 885 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 = -330.383411334 -330.383419393 -330.383419393 Force two-norm initial, final = 0.0358649 1.46573e-11 Force max component initial, final = 0.0297347 9.9458e-12 Final line search alpha, max atom move = 1 9.9458e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70803 | 0.70803 | 0.70803 | 0.0 | 87.87 Neigh | 0.002341 | 0.002341 | 0.002341 | 0.0 | 0.29 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 2.39 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.10 Other | | 0.07512 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 24238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24238 -330.37948 -330.37948 11.644438 0.15170769 12.58704 22.194567 -330.37948 0 24300 -330.37949 -330.37949 -0.66165344 -1.1857184 -0.080903227 -0.71833868 -330.37949 0 24400 -330.37949 -330.37949 -0.35477595 -0.082290689 -0.74342 -0.23861717 -330.37949 0 24500 -330.37949 -330.37949 -0.29478622 -0.48346732 0.062311935 -0.46320327 -330.37949 0 24600 -330.37949 -330.37949 0.16215456 0.10709276 -0.078630085 0.45800102 -330.37949 0 24700 -330.37949 -330.37949 0.0020578401 -0.0098545765 0.0054310566 0.01059704 -330.37949 0 24800 -330.37949 -330.37949 0.00011214718 0.00023122724 -0.00034638341 0.0004515977 -330.37949 0 24900 -330.37949 -330.37949 8.2414023e-07 6.0766529e-06 -4.3100271e-07 -3.1732295e-06 -330.37949 0 24986 -330.37949 -330.37949 3.9914249e-10 -1.6179076e-07 1.7609064e-07 -1.3102448e-08 -330.37949 0 Loop time of 0.654621 on 1 procs for 748 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 = -330.379481644 -330.379488695 -330.379488695 Force two-norm initial, final = 0.0331123 4.00562e-10 Force max component initial, final = 0.02749 2.18106e-10 Final line search alpha, max atom move = 1 2.18106e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56487 | 0.56487 | 0.56487 | 0.0 | 86.29 Neigh | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.30 Comm | 0.032125 | 0.032125 | 0.032125 | 0.0 | 4.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.10 Other | | 0.0548 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 24986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24986 -330.37582 -330.37582 11.078129 1.5444725 11.439128 20.250787 -330.37582 0 25000 -330.37582 -330.37582 1.5800117 1.422442 1.7323462 1.585247 -330.37582 0 25100 -330.37582 -330.37582 0.26431214 0.072840733 0.66468925 0.055406441 -330.37582 0 25200 -330.37582 -330.37582 0.23709273 0.30239111 0.20040262 0.20848447 -330.37582 0 25300 -330.37582 -330.37582 0.17492815 0.33676396 -0.018215121 0.20623562 -330.37582 0 25400 -330.37582 -330.37582 -0.0093128267 -0.0084049235 -0.011451305 -0.0080822515 -330.37582 0 25500 -330.37582 -330.37582 -0.00014857467 -0.00011214754 -0.00014476451 -0.00018881197 -330.37582 0 25600 -330.37582 -330.37582 -2.8138498e-06 -3.7686355e-06 -1.2957665e-06 -3.3771474e-06 -330.37582 0 25700 -330.37582 -330.37582 2.5104222e-08 1.3856466e-07 -5.4857137e-08 -8.3948589e-09 -330.37582 0 25719 -330.37582 -330.37582 -2.373443e-08 -3.6426894e-08 -2.9360578e-08 -5.4158182e-09 -330.37582 0 Loop time of 0.620899 on 1 procs for 733 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 = -330.3758159 -330.375821953 -330.375821953 Force two-norm initial, final = 0.0303005 9.21248e-11 Force max component initial, final = 0.0250827 4.51191e-11 Final line search alpha, max atom move = 1 4.51191e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51971 | 0.51971 | 0.51971 | 0.0 | 83.70 Neigh | 0.0043581 | 0.0043581 | 0.0043581 | 0.0 | 0.70 Comm | 0.016203 | 0.016203 | 0.016203 | 0.0 | 2.61 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.11 Other | | 0.07982 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25719 -330.37242 -330.37242 10.356358 2.6377909 10.256484 18.174798 -330.37242 0 25800 -330.37243 -330.37243 -0.59102069 -0.41722259 -0.64322614 -0.71261332 -330.37243 0 25900 -330.37243 -330.37243 -0.30579227 -0.37337177 -0.32265358 -0.22135145 -330.37243 0 26000 -330.37243 -330.37243 -0.29657879 -0.31445144 -0.33336582 -0.24191911 -330.37243 0 26100 -330.37243 -330.37243 -0.0010176303 0.014145554 0.0032420089 -0.020440454 -330.37243 0 26200 -330.37243 -330.37243 -8.3093491e-05 -0.0025536847 0.0046442389 -0.0023398346 -330.37243 0 26212 -330.37243 -330.37243 -1.763242e-05 -1.4867686e-05 -0.00062048237 0.0005824528 -330.37243 0 Loop time of 0.490699 on 1 procs for 493 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 = -330.372423453 -330.372428536 -330.372428536 Force two-norm initial, final = 0.0273957 2.0584e-06 Force max component initial, final = 0.0225116 7.68549e-07 Final line search alpha, max atom move = 1 7.68549e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 83.29 Neigh | 0.020476 | 0.020476 | 0.020476 | 0.0 | 4.17 Comm | 0.010739 | 0.010739 | 0.010739 | 0.0 | 2.19 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.10 Other | | 0.05022 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 10 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 : 26212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26212 -330.36931 -330.36931 9.4735619 3.4109127 9.0383634 15.97141 -330.36931 0 26300 -330.36932 -330.36932 0.029207806 0.030415175 0.070724677 -0.013516433 -330.36932 0 26400 -330.36932 -330.36932 -0.00071981093 0.00073296893 -0.0019661605 -0.00092624115 -330.36932 0 26500 -330.36932 -330.36932 -0.0050713148 -0.002678895 -0.0075032038 -0.0050318454 -330.36932 0 26600 -330.36932 -330.36932 -8.3121974e-05 -6.1388995e-05 -8.3134795e-05 -0.00010484213 -330.36932 0 26700 -330.36932 -330.36932 -9.949767e-08 -1.9419011e-07 -4.3886108e-07 3.3455818e-07 -330.36932 0 26729 -330.36932 -330.36932 2.7050105e-09 1.1915034e-09 1.4324404e-09 5.4910877e-09 -330.36932 0 Loop time of 0.524393 on 1 procs for 517 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 = -330.369312386 -330.36931654 -330.36931654 Force two-norm initial, final = 0.0243673 3.45438e-11 Force max component initial, final = 0.0197827 9.44344e-12 Final line search alpha, max atom move = 1 9.44344e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47082 | 0.47082 | 0.47082 | 0.0 | 89.78 Neigh | 0.003283 | 0.003283 | 0.003283 | 0.0 | 0.63 Comm | 0.011395 | 0.011395 | 0.011395 | 0.0 | 2.17 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.10 Other | | 0.03825 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 10 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 : 26729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26729 -330.36649 -330.36649 8.4287456 3.854124 7.7873444 13.644768 -330.36649 0 26800 -330.36649 -330.36649 0.090413184 0.06429172 0.15691008 0.050037756 -330.36649 0 26900 -330.36649 -330.36649 0.013191337 -0.017709634 0.067434102 -0.010150458 -330.36649 0 27000 -330.36649 -330.36649 0.032368434 -0.04646542 0.10607599 0.037494729 -330.36649 0 27100 -330.36649 -330.36649 -0.013686425 -0.017508392 -0.013114808 -0.010436074 -330.36649 0 27104 -330.36649 -330.36649 0.024985194 0.025815589 0.023210275 0.025929718 -330.36649 0 Loop time of 0.27018 on 1 procs for 375 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 = -330.366489532 -330.366492815 -330.366492815 Force two-norm initial, final = 0.0211878 5.37667e-05 Force max component initial, final = 0.016901 3.21177e-05 Final line search alpha, max atom move = 1 3.21177e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23322 | 0.23322 | 0.23322 | 0.0 | 86.32 Neigh | 0.0043201 | 0.0043201 | 0.0043201 | 0.0 | 1.60 Comm | 0.0078228 | 0.0078228 | 0.0078228 | 0.0 | 2.90 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.12 Other | | 0.02443 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 10 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 : 27104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27104 -330.36396 -330.36396 7.2505598 3.9947789 6.526461 11.23044 -330.36396 0 27200 -330.36396 -330.36396 -0.70364669 -0.12845284 -0.75321019 -1.229277 -330.36396 0 27300 -330.36396 -330.36396 -0.046305341 -0.12184971 -0.068395127 0.051328818 -330.36396 0 27400 -330.36396 -330.36396 -0.015210994 -0.024769452 -0.016273926 -0.004589604 -330.36396 0 27406 -330.36396 -330.36396 -0.0073895809 -0.013542916 -0.011226952 0.0026011252 -330.36396 0 Loop time of 0.222374 on 1 procs for 302 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 = -330.363960527 -330.363963016 -330.363963016 Force two-norm initial, final = 0.0178869 3.33322e-05 Force max component initial, final = 0.0139106 1.6775e-05 Final line search alpha, max atom move = 1 1.6775e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19376 | 0.19376 | 0.19376 | 0.0 | 87.13 Neigh | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.58 Comm | 0.0064607 | 0.0064607 | 0.0064607 | 0.0 | 2.91 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.12 Other | | 0.02054 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 27406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27406 -330.36173 -330.36173 5.865609 3.7561426 5.1778227 8.6628617 -330.36173 0 27500 -330.36173 -330.36173 -0.16033231 -0.1022113 -0.28213472 -0.09665092 -330.36173 0 27600 -330.36173 -330.36173 -0.0034202414 -0.0091046216 -0.002787206 0.0016311032 -330.36173 0 27700 -330.36173 -330.36173 -0.0001654702 1.6647982e-06 -0.00021884163 -0.00027923378 -330.36173 0 27707 -330.36173 -330.36173 6.8928218e-06 1.6367361e-05 -3.7963952e-05 4.2275056e-05 -330.36173 0 Loop time of 0.357794 on 1 procs for 301 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361729907 -330.361731705 -330.361731705 Force two-norm initial, final = 0.014314 1.3105e-07 Force max component initial, final = 0.0107304 5.23646e-08 Final line search alpha, max atom move = 1 5.23646e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32669 | 0.32669 | 0.32669 | 0.0 | 91.31 Neigh | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.36 Comm | 0.0067797 | 0.0067797 | 0.0067797 | 0.0 | 1.89 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.08 Other | | 0.02268 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27707 -330.3598 -330.3598 4.386349 3.2844527 3.8480937 6.0265006 -330.3598 0 27800 -330.3598 -330.3598 -0.2420574 -0.24227896 -0.23612783 -0.2477654 -330.3598 0 27900 -330.3598 -330.3598 -0.0072615723 -0.0057966983 -0.0051475577 -0.010840461 -330.3598 0 27981 -330.3598 -330.3598 1.1442168e-05 3.3863072e-05 2.90781e-05 -2.8614669e-05 -330.3598 0 Loop time of 0.201014 on 1 procs for 274 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359801246 -330.359802459 -330.359802459 Force two-norm initial, final = 0.0106591 1.13459e-07 Force max component initial, final = 0.00746484 4.19452e-08 Final line search alpha, max atom move = 1 4.19452e-08 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17595 | 0.17595 | 0.17595 | 0.0 | 87.53 Neigh | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.33 Comm | 0.0056796 | 0.0056796 | 0.0056796 | 0.0 | 2.83 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.12 Other | | 0.01844 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 27981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27981 -330.35818 -330.35818 2.7831608 2.5491769 2.4843858 3.3159197 -330.35818 0 28000 -330.35818 -330.35818 -0.076580125 0.26268304 0.32303943 -0.81546284 -330.35818 0 28100 -330.35818 -330.35818 -0.075347808 -0.095013922 -0.055808304 -0.075221197 -330.35818 0 28200 -330.35818 -330.35818 -0.0020440914 -0.0059984952 0.0038336146 -0.0039673935 -330.35818 0 28300 -330.35818 -330.35818 -0.0034694077 -0.0023128742 -0.0040007929 -0.0040945562 -330.35818 0 28400 -330.35818 -330.35818 1.3476956e-07 -1.5767218e-05 7.1446916e-06 9.0268348e-06 -330.35818 0 28472 -330.35818 -330.35818 6.6669344e-08 1.094409e-08 4.0525138e-08 1.485388e-07 -330.35818 0 Loop time of 0.496439 on 1 procs for 491 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 = -330.358177242 -330.358178006 -330.358178006 Force two-norm initial, final = 0.00694903 2.29202e-10 Force max component initial, final = 0.00410735 1.83992e-10 Final line search alpha, max atom move = 1 1.83992e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42229 | 0.42229 | 0.42229 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01086 | 0.01086 | 0.01086 | 0.0 | 2.19 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.10 Other | | 0.0627 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28472 -330.35686 -330.35686 1.0862397 1.6110783 1.1020722 0.54556843 -330.35686 0 28500 -330.35686 -330.35686 -0.18834533 -0.054120327 -0.8299504 0.31903473 -330.35686 0 28600 -330.35686 -330.35686 -0.13895705 -0.14332768 -0.078096453 -0.19544703 -330.35686 0 28700 -330.35686 -330.35686 -0.00021536866 -0.00027519586 4.0969022e-05 -0.00041187914 -330.35686 0 28720 -330.35686 -330.35686 -0.0011361205 -0.003817784 -0.00018394702 0.00059336962 -330.35686 0 Loop time of 0.202268 on 1 procs for 248 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356859894 -330.356860355 -330.356860355 Force two-norm initial, final = 0.00366846 4.83407e-06 Force max component initial, final = 0.00199561 4.729e-06 Final line search alpha, max atom move = 1 4.729e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17666 | 0.17666 | 0.17666 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056992 | 0.0056992 | 0.0056992 | 0.0 | 2.82 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.12 Other | | 0.0196 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28720 -330.35585 -330.35585 -0.68306037 0.51778145 -0.29399387 -2.2729687 -330.35585 0 28800 -330.35585 -330.35585 0.0059188361 0.031921657 0.060403331 -0.07456848 -330.35585 0 28900 -330.35585 -330.35585 0.0035268506 -0.023344734 0.0097730117 0.024152274 -330.35585 0 29000 -330.35585 -330.35585 0.013801154 0.023758558 -0.0045338574 0.02217876 -330.35585 0 29100 -330.35585 -330.35585 -0.0026393071 0.012307822 -0.022507398 0.0022816542 -330.35585 0 29200 -330.35585 -330.35585 -1.8174148e-05 -1.2580161e-05 -2.6134846e-05 -1.5807439e-05 -330.35585 0 29300 -330.35585 -330.35585 7.2098792e-08 7.3188959e-07 -3.9910159e-07 -1.1649162e-07 -330.35585 0 29331 -330.35585 -330.35585 -4.8121471e-08 -6.4511324e-08 -5.3138206e-09 -7.4539268e-08 -330.35585 0 Loop time of 0.561188 on 1 procs for 611 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355850608 -330.355850926 -330.355850926 Force two-norm initial, final = 0.00357308 1.24159e-10 Force max component initial, final = 0.00281548 9.23304e-11 Final line search alpha, max atom move = 1 9.23304e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49955 | 0.49955 | 0.49955 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013795 | 0.013795 | 0.013795 | 0.0 | 2.46 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.04707 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29331 -330.35515 -330.35515 -2.4963551 -0.66278209 -1.6989657 -5.1273175 -330.35515 0 29400 -330.35515 -330.35515 -0.12885307 -0.46499741 0.064531473 0.013906728 -330.35515 0 29500 -330.35515 -330.35515 -0.0011832607 -0.0037332641 -0.0047215572 0.0049050392 -330.35515 0 29600 -330.35515 -330.35515 8.9172624e-06 -3.3778539e-05 -0.00040760866 0.00046813898 -330.35515 0 29641 -330.35515 -330.35515 -4.0765094e-08 1.6413892e-06 2.2080322e-06 -3.9717166e-06 -330.35515 0 Loop time of 0.24092 on 1 procs for 310 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355150313 -330.355150654 -330.355150654 Force two-norm initial, final = 0.00699606 1.59401e-08 Force max component initial, final = 0.0063511 4.91969e-09 Final line search alpha, max atom move = 1 4.91969e-09 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21086 | 0.21086 | 0.21086 | 0.0 | 87.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069184 | 0.0069184 | 0.0069184 | 0.0 | 2.87 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.13 Other | | 0.02279 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29641 -330.35476 -330.35476 -4.3271613 -1.8782417 -3.1073649 -7.9958774 -330.35476 0 29700 -330.35476 -330.35476 -0.021797989 -0.010930391 -0.045640074 -0.0088235022 -330.35476 0 29800 -330.35476 -330.35476 -0.0020351804 0.005333242 -0.033968573 0.02252979 -330.35476 0 29889 -330.35476 -330.35476 0.0014719012 0.016095578 -0.0034997731 -0.008180101 -330.35476 0 Loop time of 0.207263 on 1 procs for 248 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 = -330.354759522 -330.354760057 -330.354760057 Force two-norm initial, final = 0.0110977 2.98639e-05 Force max component initial, final = 0.0099043 1.99371e-05 Final line search alpha, max atom move = 1 1.99371e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17947 | 0.17947 | 0.17947 | 0.0 | 86.59 Neigh | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.83 Comm | 0.0058739 | 0.0058739 | 0.0058739 | 0.0 | 2.83 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.15 Other | | 0.01985 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29889 -330.35468 -330.35468 -6.1443446 -3.0452806 -4.5172514 -10.870502 -330.35468 0 29900 -330.35468 -330.35468 6.6019215 7.3007793 8.1295376 4.3754475 -330.35468 0 30000 -330.35468 -330.35468 0.16762479 0.17040683 0.09940843 0.23305911 -330.35468 0 30100 -330.35468 -330.35468 0.024123277 0.028882847 0.047776104 -0.0042891192 -330.35468 0 30200 -330.35468 -330.35468 0.031262467 0.052107105 -0.095363013 0.13704331 -330.35468 0 30300 -330.35468 -330.35468 2.4023302e-05 -0.0061706243 0.0092432373 -0.0030005431 -330.35468 0 30400 -330.35468 -330.35468 9.3490525e-05 0.00010057179 9.1439152e-05 8.8460629e-05 -330.35468 0 30500 -330.35468 -330.35468 5.0689482e-09 1.0345041e-08 6.4789976e-09 -1.6171935e-09 -330.35468 0 30516 -330.35468 -330.35468 2.3008141e-07 2.156257e-07 3.9802443e-07 7.6594101e-08 -330.35468 0 Loop time of 0.963906 on 1 procs for 627 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354678357 -330.354679248 -330.354679248 Force two-norm initial, final = 0.0153338 5.86294e-10 Force max component initial, final = 0.013465 4.93018e-10 Final line search alpha, max atom move = 1 4.93018e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86279 | 0.86279 | 0.86279 | 0.0 | 89.51 Neigh | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.13 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 2.65 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.07358 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30516 -330.35491 -330.35491 -7.9242987 -4.1516434 -5.9128143 -13.708438 -330.35491 0 30600 -330.35491 -330.35491 -0.020521076 0.045342742 -0.085558868 -0.021347102 -330.35491 0 30700 -330.35491 -330.35491 -0.0091295951 -0.12705681 0.063788756 0.035879264 -330.35491 0 30800 -330.35491 -330.35491 0.013006356 0.017101488 0.01686225 0.0050553303 -330.35491 0 30900 -330.35491 -330.35491 0.00020809319 0.00044552318 0.00013432038 4.4436009e-05 -330.35491 0 30972 -330.35491 -330.35491 -5.5275444e-08 -6.713467e-08 -2.3501806e-08 -7.5189856e-08 -330.35491 0 Loop time of 0.54585 on 1 procs for 456 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 = -330.354906481 -330.354907912 -330.354907912 Force two-norm initial, final = 0.0195502 6.85634e-10 Force max component initial, final = 0.0169801 1.3719e-10 Final line search alpha, max atom move = 1 1.3719e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47391 | 0.47391 | 0.47391 | 0.0 | 86.82 Neigh | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.31 Comm | 0.0096257 | 0.0096257 | 0.0096257 | 0.0 | 1.76 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.07 Other | | 0.06018 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 30972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30972 -330.35544 -330.35544 -9.6345557 -5.088242 -7.2993056 -16.516119 -330.35544 0 31000 -330.35544 -330.35544 0.75941907 3.7548247 0.43373945 -1.9103069 -330.35544 0 31100 -330.35545 -330.35545 0.36474904 0.57377228 0.51856854 0.0019062862 -330.35545 0 31200 -330.35545 -330.35545 0.046503676 0.071029797 0.097948027 -0.029466796 -330.35545 0 31300 -330.35545 -330.35545 0.070490977 0.20705563 0.13792019 -0.13350289 -330.35545 0 31400 -330.35545 -330.35545 5.3546053e-05 6.1154357e-05 2.1729172e-05 7.7754628e-05 -330.35545 0 31500 -330.35545 -330.35545 5.90914e-08 -2.2700891e-06 1.1606785e-06 1.2866848e-06 -330.35545 0 31578 -330.35545 -330.35545 1.5848255e-08 1.7196715e-08 1.0211643e-08 2.0136408e-08 -330.35545 0 Loop time of 0.863694 on 1 procs for 606 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 = -330.355443122 -330.35544524 -330.35544524 Force two-norm initial, final = 0.023691 3.63144e-11 Force max component initial, final = 0.0204578 2.4942e-11 Final line search alpha, max atom move = 1 2.4942e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72988 | 0.72988 | 0.72988 | 0.0 | 84.51 Neigh | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.19 Comm | 0.026955 | 0.026955 | 0.026955 | 0.0 | 3.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.012937 | 0.012937 | 0.012937 | 0.0 | 1.50 Other | | 0.09218 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 31578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31578 -330.35629 -330.35629 -11.253893 -5.820114 -8.6686 -19.272966 -330.35629 0 31600 -330.35629 -330.35629 0.5017614 0.76151111 0.53133531 0.21243778 -330.35629 0 31700 -330.35629 -330.35629 -0.042578563 0.034887173 -0.072685801 -0.089937059 -330.35629 0 31800 -330.35629 -330.35629 -0.19167228 -0.17325438 -0.27826419 -0.12349827 -330.35629 0 31900 -330.35629 -330.35629 -0.085461338 -0.048782977 -0.095187756 -0.11241328 -330.35629 0 32000 -330.35629 -330.35629 0.00039471142 -0.0023829701 0.0042531135 -0.00068600916 -330.35629 0 32100 -330.35629 -330.35629 8.5156891e-07 -5.5126327e-06 -1.8878004e-06 9.9551398e-06 -330.35629 0 32200 -330.35629 -330.35629 -4.9719387e-09 -2.8091066e-09 -2.1420727e-09 -9.9646369e-09 -330.35629 0 32229 -330.35629 -330.35629 6.9841907e-09 7.5910079e-09 8.451392e-09 4.9101721e-09 -330.35629 0 Loop time of 0.668723 on 1 procs for 651 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356286883 -330.356289832 -330.356289832 Force two-norm initial, final = 0.0277076 1.64108e-11 Force max component initial, final = 0.0238723 1.04681e-11 Final line search alpha, max atom move = 1 1.04681e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5909 | 0.5909 | 0.5909 | 0.0 | 88.36 Neigh | 0.0025444 | 0.0025444 | 0.0025444 | 0.0 | 0.38 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 2.52 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.10 Other | | 0.05762 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32229 -330.35744 -330.35744 -12.764483 -6.3052968 -10.017507 -21.970645 -330.35744 0 32300 -330.35744 -330.35744 0.35949217 1.184694 -0.22096964 0.11475211 -330.35744 0 32400 -330.35744 -330.35744 0.13429689 0.1063854 0.1677504 0.12875487 -330.35744 0 32500 -330.35744 -330.35744 0.019093021 0.003212715 0.02717416 0.026892188 -330.35744 0 32600 -330.35744 -330.35744 7.7852891e-05 -0.00032810304 6.8418687e-05 0.00049324303 -330.35744 0 32700 -330.35744 -330.35744 2.5817443e-08 6.7600853e-09 -4.5240788e-08 1.1593303e-07 -330.35744 0 32800 -330.35744 -330.35744 -6.6784966e-09 -1.0580387e-08 -8.0771898e-09 -1.377913e-09 -330.35744 0 32829 -330.35744 -330.35744 1.0037016e-09 -9.2700442e-10 1.9822252e-09 1.9558839e-09 -330.35744 0 Loop time of 0.935444 on 1 procs for 600 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 = -330.357435683 -330.357439592 -330.357439592 Force two-norm initial, final = 0.0315756 8.07907e-12 Force max component initial, final = 0.0272135 2.4552e-12 Final line search alpha, max atom move = 1 2.4552e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83221 | 0.83221 | 0.83221 | 0.0 | 88.96 Neigh | 0.0031297 | 0.0031297 | 0.0031297 | 0.0 | 0.33 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 3.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.07 Other | | 0.07115 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 32829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32829 -330.35889 -330.35889 -14.149953 -6.508428 -11.342057 -24.599375 -330.35889 0 32900 -330.35889 -330.35889 0.028845668 -0.040440978 -0.098219808 0.22519779 -330.35889 0 33000 -330.35889 -330.35889 0.066027165 0.083295468 0.046152748 0.068633278 -330.35889 0 33100 -330.35889 -330.35889 -0.00028116252 -0.00076898753 -0.00056427901 0.00048977897 -330.35889 0 33200 -330.35889 -330.35889 2.3857198e-07 0.00010264192 -0.00010460522 2.6790138e-06 -330.35889 0 33257 -330.35889 -330.35889 1.2482327e-08 5.629208e-08 -5.6129895e-08 3.7284798e-08 -330.35889 0 Loop time of 0.512525 on 1 procs for 428 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 = -330.358886634 -330.358891617 -330.358891617 Force two-norm initial, final = 0.0352783 1.14518e-10 Force max component initial, final = 0.0304691 6.97233e-11 Final line search alpha, max atom move = 1 6.97233e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45446 | 0.45446 | 0.45446 | 0.0 | 88.67 Neigh | 0.0047266 | 0.0047266 | 0.0047266 | 0.0 | 0.92 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 2.30 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.10 Other | | 0.04097 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 33257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33257 -330.36064 -330.36064 -15.398248 -6.4051238 -12.64031 -27.149309 -330.36064 0 33300 -330.36064 -330.36064 -0.26863198 -1.2610436 -0.027739833 0.48288753 -330.36064 0 33400 -330.36064 -330.36064 -0.41996882 -0.67230907 -0.19917151 -0.38842589 -330.36064 0 33500 -330.36064 -330.36064 -0.078806713 -0.40983705 -0.16719081 0.34060772 -330.36064 0 33600 -330.36064 -330.36064 0.015933945 0.04195516 -0.031020728 0.036867403 -330.36064 0 33700 -330.36064 -330.36064 -0.0037707422 -0.0067180406 -0.0025539134 -0.0020402727 -330.36064 0 33800 -330.36064 -330.36064 -5.3979013e-06 -4.3495651e-06 4.9262181e-05 -6.1106319e-05 -330.36064 0 33900 -330.36064 -330.36064 -7.5740616e-09 5.2007847e-08 -8.3095965e-08 8.3659333e-09 -330.36064 0 33944 -330.36064 -330.36064 1.119056e-08 3.4671496e-08 1.0825675e-08 -1.1925493e-08 -330.36064 0 Loop time of 0.864159 on 1 procs for 687 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 = -330.360635915 -330.360642068 -330.360642068 Force two-norm initial, final = 0.0388103 5.00309e-11 Force max component initial, final = 0.033627 4.29434e-11 Final line search alpha, max atom move = 1 4.29434e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77537 | 0.77537 | 0.77537 | 0.0 | 89.72 Neigh | 0.0042248 | 0.0042248 | 0.0042248 | 0.0 | 0.49 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 2.15 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.09 Other | | 0.06496 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 33944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33944 -330.36268 -330.36268 -16.502434 -5.9835369 -13.909664 -29.6141 -330.36268 0 34000 -330.36269 -330.36269 -0.62188775 -0.67476569 -1.2322539 0.041356318 -330.36269 0 34100 -330.36269 -330.36269 -0.11444693 0.1618757 -0.35181461 -0.15340188 -330.36269 0 34200 -330.36269 -330.36269 -0.041550865 0.1982515 -0.17200445 -0.15089964 -330.36269 0 34300 -330.36269 -330.36269 0.02158241 -0.09703826 0.12940207 0.032383419 -330.36269 0 34400 -330.36269 -330.36269 0.0056478306 0.006083339 0.0059043898 0.004955763 -330.36269 0 34500 -330.36269 -330.36269 5.237292e-08 1.2984394e-05 8.7316926e-06 -2.1558967e-05 -330.36269 0 34600 -330.36269 -330.36269 4.6166583e-10 2.1864489e-08 1.190918e-08 -3.2388672e-08 -330.36269 0 34684 -330.36269 -330.36269 -4.1406774e-09 -6.8999167e-10 -7.3570502e-09 -4.3749904e-09 -330.36269 0 Loop time of 0.853932 on 1 procs for 740 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36267867 -330.362686072 -330.362686072 Force two-norm initial, final = 0.0421786 1.1692e-11 Force max component initial, final = 0.0366793 9.11211e-12 Final line search alpha, max atom move = 1 9.11211e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71118 | 0.71118 | 0.71118 | 0.0 | 83.28 Neigh | 0.020208 | 0.020208 | 0.020208 | 0.0 | 2.37 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 2.24 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.1025 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 11 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 : 34684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34684 -330.36501 -330.36501 -17.459933 -5.2424187 -15.149501 -31.98788 -330.36501 0 34700 -330.36502 -330.36502 -1.0790287 -1.3659765 -1.1136914 -0.75741816 -330.36502 0 34800 -330.36502 -330.36502 -1.2775788 -0.98052473 -1.8880567 -0.96415505 -330.36502 0 34900 -330.36502 -330.36502 0.10368362 0.20548668 0.084019418 0.021544753 -330.36502 0 35000 -330.36502 -330.36502 -0.085877717 -0.055084722 -0.10896796 -0.093580474 -330.36502 0 35100 -330.36502 -330.36502 -0.014051047 -0.013910288 -0.01678374 -0.011459112 -330.36502 0 35200 -330.36502 -330.36502 -5.0262067e-06 -7.7157108e-06 -3.0563833e-06 -4.306526e-06 -330.36502 0 35300 -330.36502 -330.36502 -1.0885136e-09 8.0128185e-09 -1.6866656e-08 5.5882964e-09 -330.36502 0 35394 -330.36502 -330.36502 1.049768e-08 8.1557214e-10 1.4617203e-08 1.6060263e-08 -330.36502 0 Loop time of 0.891404 on 1 procs for 710 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 = -330.365008923 -330.365017637 -330.365017637 Force two-norm initial, final = 0.0453989 2.69765e-11 Force max component initial, final = 0.0396188 1.98916e-11 Final line search alpha, max atom move = 1 1.98916e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71291 | 0.71291 | 0.71291 | 0.0 | 79.98 Neigh | 0.0049477 | 0.0049477 | 0.0049477 | 0.0 | 0.56 Comm | 0.01538 | 0.01538 | 0.01538 | 0.0 | 1.73 Output | 0.014376 | 0.014376 | 0.014376 | 0.0 | 1.61 Modify | 0.012919 | 0.012919 | 0.012919 | 0.0 | 1.45 Other | | 0.1309 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 10 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 : 35394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35394 -330.36762 -330.36762 -18.27502 -4.1955913 -16.359772 -34.269695 -330.36762 0 35400 -330.36763 -330.36763 -20.288844 -20.046589 -15.748872 -25.071072 -330.36763 0 35500 -330.36763 -330.36763 0.35957812 1.5172318 -2.7791113 2.3406139 -330.36763 0 35600 -330.36763 -330.36763 -0.15773852 -0.40627151 -0.14901327 0.082069218 -330.36763 0 35700 -330.36763 -330.36763 -0.038314816 -0.0078208416 -0.060169951 -0.046953656 -330.36763 0 35800 -330.36763 -330.36763 0.00034194272 0.0047301667 -0.0076499529 0.0039456144 -330.36763 0 35900 -330.36763 -330.36763 -4.0037459e-06 -4.0280315e-05 2.7228034e-05 1.0410431e-06 -330.36763 0 35901 -330.36763 -330.36763 1.4864128e-05 1.3741028e-05 1.8415704e-05 1.2435653e-05 -330.36763 0 Loop time of 0.417775 on 1 procs for 507 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 = -330.36761954 -330.367629616 -330.367629616 Force two-norm initial, final = 0.0484976 3.34859e-08 Force max component initial, final = 0.0424443 2.28081e-08 Final line search alpha, max atom move = 1 2.28081e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35157 | 0.35157 | 0.35157 | 0.0 | 84.15 Neigh | 0.0044038 | 0.0044038 | 0.0044038 | 0.0 | 1.05 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 2.75 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.11 Other | | 0.04975 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 35901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35901 -330.3705 -330.3705 -18.95475 -2.8657353 -17.540674 -36.457841 -330.3705 0 36000 -330.37051 -330.37051 0.65322876 1.0986796 -0.34101325 1.20202 -330.37051 0 36100 -330.37051 -330.37051 0.20370866 0.079066605 0.47773117 0.054328201 -330.37051 0 36200 -330.37051 -330.37051 0.093617035 0.098281808 -0.016220297 0.19878959 -330.37051 0 36231 -330.37051 -330.37051 -0.015610261 -0.0044748292 -0.030113506 -0.012242448 -330.37051 0 Loop time of 0.564805 on 1 procs for 330 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370502228 -330.370513701 -330.370513701 Force two-norm initial, final = 0.0515015 5.24622e-05 Force max component initial, final = 0.0451536 3.72953e-05 Final line search alpha, max atom move = 1 3.72953e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47876 | 0.47876 | 0.47876 | 0.0 | 84.77 Neigh | 0.0024881 | 0.0024881 | 0.0024881 | 0.0 | 0.44 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 5.02 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.06 Other | | 0.05479 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 36231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36231 -330.37365 -330.37365 -19.527463 -1.290437 -18.724164 -38.567787 -330.37365 0 36300 -330.37366 -330.37366 -0.5870147 -0.8015197 -1.005111 0.045586555 -330.37366 0 36400 -330.37366 -330.37366 -0.45835202 -0.75534862 -0.10103428 -0.51867317 -330.37366 0 36500 -330.37366 -330.37366 -0.47906487 -1.0605818 -0.011277245 -0.36533556 -330.37366 0 36600 -330.37366 -330.37366 -0.52592383 -0.59930201 -0.52729403 -0.45117545 -330.37366 0 36700 -330.37366 -330.37366 0.00022435421 0.00082290277 0.00080162875 -0.00095146889 -330.37366 0 36754 -330.37366 -330.37366 0.0014455692 0.00080160309 -0.00074518172 0.0042802862 -330.37366 0 Loop time of 0.879453 on 1 procs for 523 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373647587 -330.37366047 -330.37366047 Force two-norm initial, final = 0.0544706 5.4885e-06 Force max component initial, final = 0.0477659 5.30112e-06 Final line search alpha, max atom move = 1 5.30112e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7931 | 0.7931 | 0.7931 | 0.0 | 90.18 Neigh | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.18 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 2.88 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.06 Other | | 0.05881 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 36754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36754 -330.37705 -330.37705 -19.959959 0.50311071 -19.822223 -40.560765 -330.37705 0 36800 -330.37706 -330.37706 1.9735943 1.0893921 0.39501091 4.43638 -330.37706 0 36900 -330.37706 -330.37706 -0.02689214 -0.81001718 -0.16462986 0.89397061 -330.37706 0 37000 -330.37706 -330.37706 -0.036209523 -0.19535955 0.068833237 0.017897746 -330.37706 0 37100 -330.37706 -330.37706 -0.079340982 -0.11653162 -0.099015863 -0.022475463 -330.37706 0 37200 -330.37706 -330.37706 0.0022682445 0.0034352846 0.0031147405 0.00025470828 -330.37706 0 37208 -330.37706 -330.37706 -0.00051422026 -0.0037904129 0.0019857136 0.00026203846 -330.37706 0 Loop time of 0.498163 on 1 procs for 454 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 = -330.377045109 -330.377059452 -330.377059452 Force two-norm initial, final = 0.0573394 5.32261e-06 Force max component initial, final = 0.0502332 4.69418e-06 Final line search alpha, max atom move = 1 4.69418e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44413 | 0.44413 | 0.44413 | 0.0 | 89.15 Neigh | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.31 Comm | 0.011577 | 0.011577 | 0.011577 | 0.0 | 2.32 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.10 Other | | 0.04034 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 37208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37208 -330.38068 -330.38068 -20.32018 2.4518738 -20.923051 -42.489361 -330.38068 0 37300 -330.3807 -330.3807 0.21546039 2.0411484 -0.58078297 -0.81398421 -330.3807 0 37400 -330.3807 -330.3807 0.1122325 0.081869696 0.19372004 0.061107776 -330.3807 0 37500 -330.3807 -330.3807 0.0093983126 0.040368365 -0.0070104858 -0.0051629413 -330.3807 0 37600 -330.3807 -330.3807 0.00026304777 0.00032702122 6.4132588e-05 0.0003979895 -330.3807 0 37700 -330.3807 -330.3807 -5.6714739e-08 -8.3102969e-09 2.9813796e-09 -1.648153e-07 -330.3807 0 37800 -330.3807 -330.3807 2.0573647e-08 -1.0010797e-08 3.7853898e-08 3.3877839e-08 -330.3807 0 37832 -330.3807 -330.3807 1.6389701e-09 3.8568127e-09 2.0281261e-09 -9.6802863e-10 -330.3807 0 Loop time of 0.62321 on 1 procs for 624 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.380683444 -330.380699242 -330.380699242 Force two-norm initial, final = 0.0602244 1.4309e-11 Force max component initial, final = 0.0526207 4.7763e-12 Final line search alpha, max atom move = 1 4.7763e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54256 | 0.54256 | 0.54256 | 0.0 | 87.06 Neigh | 0.0037606 | 0.0037606 | 0.0037606 | 0.0 | 0.60 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 2.73 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.11 Other | | 0.05902 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 37832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37832 -330.38455 -330.38455 -20.604168 4.5269438 -22.006961 -44.332487 -330.38455 0 37900 -330.38457 -330.38457 -3.4457005 -5.0156947 -2.2354338 -3.0859731 -330.38457 0 38000 -330.38457 -330.38457 -0.062334964 -0.051643263 -0.019822688 -0.11553894 -330.38457 0 38067 -330.38457 -330.38457 0.01679834 0.013557043 -0.023011683 0.059849661 -330.38457 0 Loop time of 0.215898 on 1 procs for 235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.384550356 -330.384567616 -330.384567616 Force two-norm initial, final = 0.0630996 8.30578e-05 Force max component initial, final = 0.0549022 7.41196e-05 Final line search alpha, max atom move = 1 7.41196e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18544 | 0.18544 | 0.18544 | 0.0 | 85.89 Neigh | 0.0026772 | 0.0026772 | 0.0026772 | 0.0 | 1.24 Comm | 0.0062845 | 0.0062845 | 0.0062845 | 0.0 | 2.91 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.13 Other | | 0.02118 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 38067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38067 -330.38863 -330.38863 -20.816402 6.6802036 -23.092091 -46.037318 -330.38863 0 38100 -330.38865 -330.38865 0.18961306 -0.067585693 1.0237365 -0.38731158 -330.38865 0 38200 -330.38865 -330.38865 -0.065679097 -0.10268174 -0.057631367 -0.036724187 -330.38865 0 38300 -330.38865 -330.38865 -0.18634988 -0.37856606 -0.17755988 -0.0029236851 -330.38865 0 38400 -330.38865 -330.38865 -0.44161376 -0.5338389 -0.20916827 -0.58183411 -330.38865 0 38500 -330.38865 -330.38865 -0.0048104573 -0.048802035 -0.0187192 0.053089863 -330.38865 0 38600 -330.38865 -330.38865 -0.00075264622 -0.00062220056 -0.00031044672 -0.0013252914 -330.38865 0 38700 -330.38865 -330.38865 -4.6612118e-06 -1.7450874e-06 -7.9924241e-06 -4.2461238e-06 -330.38865 0 38800 -330.38865 -330.38865 7.6199728e-08 8.3301075e-07 -1.9063434e-06 1.3019319e-06 -330.38865 0 38900 -330.38865 -330.38865 -6.1845923e-09 1.1314956e-08 -1.6800294e-08 -1.3068439e-08 -330.38865 0 38928 -330.38865 -330.38865 3.665337e-09 5.3730657e-09 4.4367351e-09 1.1862102e-09 -330.38865 0 Loop time of 1.01214 on 1 procs for 861 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388632911 -330.388651666 -330.388651666 Force two-norm initial, final = 0.0659172 9.37243e-12 Force max component initial, final = 0.0570124 6.65374e-12 Final line search alpha, max atom move = 1 6.65374e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8843 | 0.8843 | 0.8843 | 0.0 | 87.37 Neigh | 0.005435 | 0.005435 | 0.005435 | 0.0 | 0.54 Comm | 0.03483 | 0.03483 | 0.03483 | 0.0 | 3.44 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.10 Other | | 0.08642 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 38928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38928 -330.39292 -330.39292 -21.028545 8.8187529 -24.115189 -47.789199 -330.39292 0 39000 -330.39294 -330.39294 1.5071771 3.2548318 0.24077094 1.0259287 -330.39294 0 39100 -330.39294 -330.39294 -0.029034389 0.41296295 -0.41258585 -0.087480274 -330.39294 0 39200 -330.39294 -330.39294 0.11013294 0.21753955 0.040249755 0.07260953 -330.39294 0 39300 -330.39294 -330.39294 -0.063069944 -0.16140618 0.075613407 -0.10341706 -330.39294 0 39400 -330.39294 -330.39294 8.1747195e-07 2.3249145e-05 1.6678949e-05 -3.7475678e-05 -330.39294 0 39500 -330.39294 -330.39294 4.9352436e-07 5.4690143e-07 7.7348421e-07 1.6018744e-07 -330.39294 0 39567 -330.39294 -330.39294 5.2543883e-09 4.4625222e-09 -7.5307321e-09 1.8831375e-08 -330.39294 0 Loop time of 0.931491 on 1 procs for 639 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 = -330.392917698 -330.392937882 -330.392937882 Force two-norm initial, final = 0.0688241 2.67254e-11 Force max component initial, final = 0.0591807 2.33205e-11 Final line search alpha, max atom move = 1 2.33205e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80738 | 0.80738 | 0.80738 | 0.0 | 86.68 Neigh | 0.0074 | 0.0074 | 0.0074 | 0.0 | 0.79 Comm | 0.029498 | 0.029498 | 0.029498 | 0.0 | 3.17 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.07 Other | | 0.0864 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 39567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39567 -330.39739 -330.39739 -21.202326 10.944299 -25.145358 -49.405919 -330.39739 0 39600 -330.39741 -330.39741 1.3354539 0.99752263 1.7488183 1.2600207 -330.39741 0 39700 -330.39741 -330.39741 0.046047055 0.06236437 0.016649739 0.059127055 -330.39741 0 39800 -330.39741 -330.39741 -0.023111419 0.0070845301 -0.2238923 0.14747351 -330.39741 0 39900 -330.39741 -330.39741 0.023336219 0.0059334622 0.044767852 0.019307342 -330.39741 0 40000 -330.39741 -330.39741 -0.022394103 -0.01763851 -0.022806869 -0.026736929 -330.39741 0 40100 -330.39741 -330.39741 -0.00020315087 -0.00012096272 -0.00022747859 -0.00026101129 -330.39741 0 40194 -330.39741 -330.39741 -5.9563249e-07 -5.6147755e-07 -3.2850749e-07 -8.9691242e-07 -330.39741 0 Loop time of 1.03087 on 1 procs for 627 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.397390614 -330.397412248 -330.397412248 Force two-norm initial, final = 0.0716525 1.41934e-09 Force max component initial, final = 0.0611816 1.1107e-09 Final line search alpha, max atom move = 1 1.1107e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9358 | 0.9358 | 0.9358 | 0.0 | 90.78 Neigh | 0.0042236 | 0.0042236 | 0.0042236 | 0.0 | 0.41 Comm | 0.042352 | 0.042352 | 0.042352 | 0.0 | 4.11 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.04776 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 40194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40194 -330.40204 -330.40204 -21.3645 13.012308 -26.160929 -50.94488 -330.40204 0 40200 -330.40205 -330.40205 2.5118962 11.884406 -10.064599 5.7158809 -330.40205 0 40300 -330.40206 -330.40206 -0.091292691 -1.0357329 -0.0028904029 0.76474523 -330.40206 0 40400 -330.40206 -330.40206 0.13566152 0.070039155 0.2946146 0.042330816 -330.40206 0 40500 -330.40206 -330.40206 -0.074755063 0.21447279 -0.30098107 -0.13775691 -330.40206 0 40600 -330.40206 -330.40206 0.04596719 0.045088994 0.049188635 0.043623941 -330.40206 0 40618 -330.40206 -330.40206 0.012579526 0.014819572 0.014330633 0.0085883728 -330.40206 0 Loop time of 0.494788 on 1 procs for 424 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 = -330.402037269 -330.402060334 -330.402060334 Force two-norm initial, final = 0.0744325 2.85696e-05 Force max component initial, final = 0.063086 1.83505e-05 Final line search alpha, max atom move = 1 1.83505e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43413 | 0.43413 | 0.43413 | 0.0 | 87.74 Neigh | 0.020562 | 0.020562 | 0.020562 | 0.0 | 4.16 Comm | 0.0093181 | 0.0093181 | 0.0093181 | 0.0 | 1.88 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.08 Other | | 0.03031 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 40618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40618 -330.40684 -330.40684 -21.512465 15.003651 -27.147423 -52.393623 -330.40684 0 40700 -330.40687 -330.40687 -1.3284749 -0.74731362 -1.5239314 -1.7141796 -330.40687 0 40800 -330.40687 -330.40687 -0.39939221 -0.63099959 0.023253155 -0.59043021 -330.40687 0 40900 -330.40687 -330.40687 -0.53034867 -0.47685232 -0.53782339 -0.5763703 -330.40687 0 41000 -330.40687 -330.40687 -0.052754734 0.032799951 -0.19787541 0.0068112543 -330.40687 0 41100 -330.40687 -330.40687 -0.11828271 -0.15750446 -0.026289243 -0.17105443 -330.40687 0 41200 -330.40687 -330.40687 -0.0055373855 0.0049244138 -0.0055615782 -0.015974992 -330.40687 0 41300 -330.40687 -330.40687 -0.0070996368 -0.0053474218 -0.0094987281 -0.0064527604 -330.40687 0 41400 -330.40687 -330.40687 -0.00014557706 -0.00013398139 -0.00013141791 -0.00017133188 -330.40687 0 41500 -330.40687 -330.40687 -6.9106169e-08 -8.3625506e-08 -3.3126991e-08 -9.056601e-08 -330.40687 0 41545 -330.40687 -330.40687 1.0012556e-08 1.160458e-08 1.1905432e-08 6.5276566e-09 -330.40687 0 Loop time of 0.939044 on 1 procs for 927 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406842873 -330.406867352 -330.406867352 Force two-norm initial, final = 0.0771276 2.29378e-11 Force max component initial, final = 0.0648787 1.47423e-11 Final line search alpha, max atom move = 1 1.47423e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81545 | 0.81545 | 0.81545 | 0.0 | 86.84 Neigh | 0.0045321 | 0.0045321 | 0.0045321 | 0.0 | 0.48 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 2.12 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.09 Other | | 0.09813 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 41545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41545 -330.41179 -330.41179 -21.690657 16.849953 -28.148574 -53.773349 -330.41179 0 41600 -330.41182 -330.41182 -0.78051744 -0.14005502 0.84294037 -3.0444377 -330.41182 0 41700 -330.41182 -330.41182 -0.26157335 0.84939939 -0.89879508 -0.73532434 -330.41182 0 41800 -330.41182 -330.41182 -0.086850178 -0.10866348 0.031274911 -0.18316197 -330.41182 0 41900 -330.41182 -330.41182 0.0014813078 -0.0021134997 0.0069530114 -0.00039558811 -330.41182 0 42000 -330.41182 -330.41182 0.00042648968 0.00041942298 -0.00031749277 0.0011775388 -330.41182 0 42100 -330.41182 -330.41182 -1.0953501e-07 1.72215e-06 1.7677695e-06 -3.8185246e-06 -330.41182 0 42200 -330.41182 -330.41182 -5.1110761e-08 -1.6834224e-07 -1.2103614e-07 1.360461e-07 -330.41182 0 42300 -330.41182 -330.41182 -2.9618767e-08 -4.1833363e-08 -6.1897187e-08 1.4874249e-08 -330.41182 0 42309 -330.41182 -330.41182 4.3183211e-09 4.0675994e-09 7.9310009e-09 9.563631e-10 -330.41182 0 Loop time of 0.572922 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.411792335 -330.41181816 -330.41181816 Force two-norm initial, final = 0.0797493 1.29817e-11 Force max component initial, final = 0.0665858 9.82062e-12 Final line search alpha, max atom move = 1 9.82062e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49588 | 0.49588 | 0.49588 | 0.0 | 86.55 Neigh | 0.0070276 | 0.0070276 | 0.0070276 | 0.0 | 1.23 Comm | 0.01657 | 0.01657 | 0.01657 | 0.0 | 2.89 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.11 Other | | 0.05266 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 42309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42309 -330.41687 -330.41687 -21.858362 18.587925 -29.119218 -55.043793 -330.41687 0 42400 -330.4169 -330.4169 0.36895743 -0.74585039 2.2857054 -0.43298273 -330.4169 0 42500 -330.4169 -330.4169 -0.010623244 0.059132289 -0.12268822 0.031686198 -330.4169 0 42600 -330.4169 -330.4169 -0.0012608772 0.15033535 -0.081176432 -0.072941547 -330.4169 0 42700 -330.4169 -330.4169 0.0011871991 0.0177292 0.0033992469 -0.01756685 -330.4169 0 42800 -330.4169 -330.4169 5.2376954e-06 -4.2291083e-06 6.4550924e-06 1.3487102e-05 -330.4169 0 42900 -330.4169 -330.4169 1.4931815e-08 1.7197163e-07 5.9873201e-08 -1.8704939e-07 -330.4169 0 42918 -330.4169 -330.4169 2.2369533e-08 2.8954997e-08 1.5607484e-08 2.2546119e-08 -330.4169 0 Loop time of 0.643844 on 1 procs for 609 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 = -330.416870147 -330.416897269 -330.416897269 Force two-norm initial, final = 0.0822326 5.23112e-11 Force max component initial, final = 0.0681575 3.58514e-11 Final line search alpha, max atom move = 1 3.58514e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57955 | 0.57955 | 0.57955 | 0.0 | 90.01 Neigh | 0.0058248 | 0.0058248 | 0.0058248 | 0.0 | 0.90 Comm | 0.013368 | 0.013368 | 0.013368 | 0.0 | 2.08 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.08 Other | | 0.04445 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 42918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42918 -330.42206 -330.42206 -22.024037 20.2001 -30.071423 -56.200787 -330.42206 0 43000 -330.42209 -330.42209 -0.11303408 -0.81600052 0.091277109 0.38562116 -330.42209 0 43100 -330.42209 -330.42209 0.00030097971 0.010356126 -0.0068320503 -0.0026211362 -330.42209 0 43200 -330.42209 -330.42209 3.1254277e-06 -0.00028456216 0.00027078488 2.3153566e-05 -330.42209 0 43300 -330.42209 -330.42209 2.7910417e-05 3.3615408e-05 2.2186464e-05 2.7929379e-05 -330.42209 0 43326 -330.42209 -330.42209 1.0963157e-07 1.0298508e-06 1.5372751e-06 -2.2382312e-06 -330.42209 0 Loop time of 0.469012 on 1 procs for 408 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 = -330.422060497 -330.422088836 -330.422088836 Force two-norm initial, final = 0.0845645 3.70837e-09 Force max component initial, final = 0.0695887 2.77147e-09 Final line search alpha, max atom move = 1 2.77147e-09 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42473 | 0.42473 | 0.42473 | 0.0 | 90.56 Neigh | 0.0039623 | 0.0039623 | 0.0039623 | 0.0 | 0.84 Comm | 0.009321 | 0.009321 | 0.009321 | 0.0 | 1.99 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.09 Other | | 0.03052 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 43326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43326 -330.42735 -330.42735 -22.180879 21.68934 -31.002909 -57.229067 -330.42735 0 43400 -330.42738 -330.42738 0.71977504 -0.058769653 -0.71197621 2.930071 -330.42738 0 43500 -330.42738 -330.42738 0.32950252 -0.00093184847 0.66488941 0.32455 -330.42738 0 43600 -330.42738 -330.42738 0.027511469 0.0053575998 0.04860172 0.028575088 -330.42738 0 43700 -330.42738 -330.42738 0.0065984406 0.0074848427 0.0065069534 0.0058035258 -330.42738 0 43800 -330.42738 -330.42738 1.4964783e-06 1.7015456e-05 2.0633839e-05 -3.315986e-05 -330.42738 0 43899 -330.42738 -330.42738 -5.9933952e-08 5.1720104e-08 -1.4998093e-07 -8.1541034e-08 -330.42738 0 Loop time of 0.438329 on 1 procs for 573 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 = -330.427347178 -330.427376631 -330.427376631 Force two-norm initial, final = 0.086722 4.45198e-10 Force max component initial, final = 0.0708604 1.85704e-10 Final line search alpha, max atom move = 1 1.85704e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38131 | 0.38131 | 0.38131 | 0.0 | 86.99 Neigh | 0.004936 | 0.004936 | 0.004936 | 0.0 | 1.13 Comm | 0.012175 | 0.012175 | 0.012175 | 0.0 | 2.78 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.03931 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 43899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43899 -330.43271 -330.43271 -22.318711 23.062348 -31.910009 -58.108472 -330.43271 0 43900 -330.43272 -330.43272 22.979147 44.390648 15.618517 8.9282744 -330.43272 0 44000 -330.43274 -330.43274 -1.3808818 0.1638269 -2.1247638 -2.1817085 -330.43274 0 44100 -330.43274 -330.43274 -0.40450833 0.091037656 -0.71558597 -0.58897667 -330.43274 0 44200 -330.43274 -330.43274 -0.17563148 0.16028231 -0.16937449 -0.51780227 -330.43274 0 44300 -330.43274 -330.43274 0.0038152114 -0.081970664 -0.038843505 0.1322598 -330.43274 0 44400 -330.43274 -330.43274 0.00060132161 0.0012003445 0.00015162681 0.00045199356 -330.43274 0 44463 -330.43274 -330.43274 -4.9378696e-05 -2.2931434e-05 -8.3820689e-05 -4.1383965e-05 -330.43274 0 Loop time of 0.594871 on 1 procs for 564 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 = -330.43271353 -330.432743969 -330.432743969 Force two-norm initial, final = 0.0886796 1.19798e-07 Force max component initial, final = 0.0719477 1.03783e-07 Final line search alpha, max atom move = 1 1.03783e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52098 | 0.52098 | 0.52098 | 0.0 | 87.58 Neigh | 0.0060027 | 0.0060027 | 0.0060027 | 0.0 | 1.01 Comm | 0.025181 | 0.025181 | 0.025181 | 0.0 | 4.23 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.10 Other | | 0.04203 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 44463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44463 -330.43814 -330.43814 -22.425514 24.328375 -32.788249 -58.816669 -330.43814 0 44500 -330.43817 -330.43817 -0.13124071 -0.068720205 1.5535366 -1.8785385 -330.43817 0 44600 -330.43817 -330.43817 0.36543776 0.28259347 0.41941015 0.39430966 -330.43817 0 44700 -330.43817 -330.43817 0.11649575 0.29036579 0.41889041 -0.35976893 -330.43817 0 44800 -330.43817 -330.43817 0.058180912 0.10945069 0.038036745 0.027055301 -330.43817 0 44872 -330.43817 -330.43817 0.016491183 0.0037709735 0.013361306 0.032341269 -330.43817 0 Loop time of 0.351649 on 1 procs for 409 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 = -330.438142373 -330.438173642 -330.438173642 Force two-norm initial, final = 0.0904121 4.59616e-05 Force max component initial, final = 0.072823 4.00438e-05 Final line search alpha, max atom move = 1 4.00438e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30377 | 0.30377 | 0.30377 | 0.0 | 86.38 Neigh | 0.0072427 | 0.0072427 | 0.0072427 | 0.0 | 2.06 Comm | 0.009588 | 0.009588 | 0.009588 | 0.0 | 2.73 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.13 Other | | 0.03052 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 44872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44872 -330.44362 -330.44362 -22.475719 25.50171 -33.622444 -59.306423 -330.44362 0 44900 -330.44364 -330.44364 4.05347 8.9063929 3.6034836 -0.34946659 -330.44364 0 45000 -330.44365 -330.44365 -0.69377146 -1.390504 -2.0599434 1.369133 -330.44365 0 45100 -330.44365 -330.44365 0.2053568 0.01740475 0.84690929 -0.24824364 -330.44365 0 45200 -330.44365 -330.44365 0.039437982 -0.12605906 -0.30261709 0.5469901 -330.44365 0 45300 -330.44365 -330.44365 0.048268337 0.029556471 0.078879006 0.036369533 -330.44365 0 45400 -330.44365 -330.44365 0.00017540416 0.00019103339 0.00028886075 4.6318337e-05 -330.44365 0 45443 -330.44365 -330.44365 -3.0657315e-06 -1.0100209e-05 7.2227327e-05 -7.1324313e-05 -330.44365 0 Loop time of 0.423942 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443615917 -330.443647822 -330.443647822 Force two-norm initial, final = 0.0918674 1.58048e-07 Force max component initial, final = 0.0734277 8.94249e-08 Final line search alpha, max atom move = 1 8.94249e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36165 | 0.36165 | 0.36165 | 0.0 | 85.31 Neigh | 0.011582 | 0.011582 | 0.011582 | 0.0 | 2.73 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 2.88 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.12 Other | | 0.0379 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 45443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45443 -330.44912 -330.44912 -22.502934 26.583653 -34.44614 -59.646315 -330.44912 0 45500 -330.44915 -330.44915 5.0007515 3.525401 6.52462 4.9522335 -330.44915 0 45600 -330.44915 -330.44915 -0.88426885 -0.74188001 -0.47133648 -1.4395901 -330.44915 0 45700 -330.44915 -330.44915 -0.49910404 -0.50535403 -0.16988259 -0.82207551 -330.44915 0 45800 -330.44915 -330.44915 -0.059111765 0.18900377 -0.21015612 -0.15618294 -330.44915 0 45900 -330.44915 -330.44915 -0.058548079 -0.024235077 -0.10177549 -0.049633671 -330.44915 0 46000 -330.44915 -330.44915 -0.0084309534 0.012436289 -0.031538187 -0.0061909627 -330.44915 0 46081 -330.44915 -330.44915 0.018631924 0.021055948 0.02525764 0.0095821841 -330.44915 0 Loop time of 0.796995 on 1 procs for 638 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 = -330.449115608 -330.449147965 -330.449147965 Force two-norm initial, final = 0.0931341 4.27593e-05 Force max component initial, final = 0.0738469 3.12709e-05 Final line search alpha, max atom move = 1 3.12709e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70229 | 0.70229 | 0.70229 | 0.0 | 88.12 Neigh | 0.0060766 | 0.0060766 | 0.0060766 | 0.0 | 0.76 Comm | 0.027402 | 0.027402 | 0.027402 | 0.0 | 3.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.08 Other | | 0.06047 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 46081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46081 -330.45462 -330.45462 -22.429598 27.619034 -35.193131 -59.714697 -330.45462 0 46100 -330.45465 -330.45465 -6.1766332 -9.479376 -14.346354 5.2958307 -330.45465 0 46200 -330.45465 -330.45465 0.0046238562 0.3326392 -0.43348601 0.11471839 -330.45465 0 46300 -330.45465 -330.45465 0.0717916 0.057020912 0.048241408 0.11011248 -330.45465 0 46400 -330.45465 -330.45465 -0.001024257 -0.00021515932 -0.0040675446 0.0012099328 -330.45465 0 46500 -330.45465 -330.45465 -7.0841556e-07 -2.615004e-07 -1.6692534e-06 -1.9449288e-07 -330.45465 0 46600 -330.45465 -330.45465 -3.0610216e-08 -1.208435e-07 2.6677475e-07 -2.377619e-07 -330.45465 0 46650 -330.45465 -330.45465 -3.3716794e-10 8.8399708e-10 -6.4119087e-11 -1.8313818e-09 -330.45465 0 Loop time of 0.484768 on 1 procs for 569 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 = -330.454622156 -330.454654714 -330.454654714 Force two-norm initial, final = 0.0940731 6.60716e-12 Force max component initial, final = 0.0739299 2.2674e-12 Final line search alpha, max atom move = 1 2.2674e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41918 | 0.41918 | 0.41918 | 0.0 | 86.47 Neigh | 0.0090539 | 0.0090539 | 0.0090539 | 0.0 | 1.87 Comm | 0.013076 | 0.013076 | 0.013076 | 0.0 | 2.70 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.11 Other | | 0.04281 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 46650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46650 -330.46012 -330.46012 -22.315178 28.552537 -35.947702 -59.550368 -330.46012 0 46700 -330.46015 -330.46015 -4.4569551 -4.367539 -4.7583003 -4.245026 -330.46015 0 46800 -330.46015 -330.46015 -0.091475293 0.036003 -0.21334401 -0.097084866 -330.46015 0 46900 -330.46015 -330.46015 -0.1487188 0.13067449 -0.27814246 -0.29868844 -330.46015 0 47000 -330.46015 -330.46015 -0.022545629 -0.079520802 0.03946443 -0.027580515 -330.46015 0 47100 -330.46015 -330.46015 0.0034002987 0.00072655366 0.0052416495 0.0042326931 -330.46015 0 47163 -330.46015 -330.46015 -1.9246843e-05 -2.1652245e-05 -1.7000801e-05 -1.9087483e-05 -330.46015 0 Loop time of 0.418713 on 1 procs for 513 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.460115297 -330.460147808 -330.460147808 Force two-norm initial, final = 0.0947486 4.86251e-08 Force max component initial, final = 0.0737248 2.68041e-08 Final line search alpha, max atom move = 1 2.68041e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34176 | 0.34176 | 0.34176 | 0.0 | 81.62 Neigh | 0.0082712 | 0.0082712 | 0.0082712 | 0.0 | 1.98 Comm | 0.011362 | 0.011362 | 0.011362 | 0.0 | 2.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.12 Other | | 0.05673 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 47163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47163 -330.46557 -330.46557 -22.094252 29.458068 -36.631952 -59.108871 -330.46557 0 47200 -330.4656 -330.4656 0.75878744 -2.6776915 2.0263535 2.9277003 -330.4656 0 47300 -330.46561 -330.46561 0.33576838 0.3875193 0.23450286 0.38528299 -330.46561 0 47400 -330.46561 -330.46561 -0.35305932 -0.31740746 -0.50819956 -0.23357095 -330.46561 0 47500 -330.46561 -330.46561 0.050582093 0.05791858 0.031588825 0.062238875 -330.46561 0 47600 -330.46561 -330.46561 7.1094496e-07 2.1972427e-05 -0.0011865769 0.0011667373 -330.46561 0 47700 -330.46561 -330.46561 -1.925168e-07 -9.5915314e-06 8.2320208e-07 8.190779e-06 -330.46561 0 47800 -330.46561 -330.46561 1.6942016e-07 9.0159373e-08 2.5659108e-07 1.6151004e-07 -330.46561 0 47865 -330.46561 -330.46561 1.9489043e-09 2.937285e-09 1.9483606e-09 9.6106725e-10 -330.46561 0 Loop time of 0.585634 on 1 procs for 702 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 = -330.465573806 -330.465605996 -330.465605996 Force two-norm initial, final = 0.0951106 5.11739e-12 Force max component initial, final = 0.0731765 3.63608e-12 Final line search alpha, max atom move = 1 3.63608e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48148 | 0.48148 | 0.48148 | 0.0 | 82.21 Neigh | 0.011525 | 0.011525 | 0.011525 | 0.0 | 1.97 Comm | 0.015511 | 0.015511 | 0.015511 | 0.0 | 2.65 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.11 Other | | 0.07638 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 47865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47865 -330.47098 -330.47098 -21.776959 30.324485 -37.269457 -58.385905 -330.47098 0 47900 -330.471 -330.471 4.0212529 -4.5131696 3.4296366 13.147292 -330.471 0 48000 -330.47101 -330.47101 0.048791969 0.067497882 0.26802028 -0.18914226 -330.47101 0 48100 -330.47101 -330.47101 -0.016863547 -0.35444542 0.051602339 0.25225244 -330.47101 0 48200 -330.47101 -330.47101 -0.034495253 0.057083157 0.058905246 -0.21947416 -330.47101 0 48300 -330.47101 -330.47101 -0.11700278 -0.13891884 -0.18680259 -0.025286905 -330.47101 0 48400 -330.47101 -330.47101 -0.00050560047 -0.00071773191 0.0023040139 -0.0031030835 -330.47101 0 48500 -330.47101 -330.47101 -0.00023828307 0.00013722643 -0.00067117766 -0.00018089799 -330.47101 0 48522 -330.47101 -330.47101 -0.00080924235 -6.1446544e-05 -0.00051433363 -0.0018519469 -330.47101 0 Loop time of 0.839648 on 1 procs for 657 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 = -330.470975386 -330.471006976 -330.471006976 Force two-norm initial, final = 0.0951699 2.41096e-06 Force max component initial, final = 0.0722799 2.29271e-06 Final line search alpha, max atom move = 1 2.29271e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66929 | 0.66929 | 0.66929 | 0.0 | 79.71 Neigh | 0.0089197 | 0.0089197 | 0.0089197 | 0.0 | 1.06 Comm | 0.062346 | 0.062346 | 0.062346 | 0.0 | 7.43 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.07 Other | | 0.09834 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 22 Dangerous builds = 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 : 48522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48522 -330.4763 -330.4763 -21.358342 31.159232 -37.860332 -57.373927 -330.4763 0 48600 -330.47633 -330.47633 -0.03169715 -0.080509369 -0.02425524 0.0096731604 -330.47633 0 48700 -330.47633 -330.47633 -0.17213744 0.029319952 -0.40551762 -0.14021464 -330.47633 0 48800 -330.47633 -330.47633 -0.03916404 -0.073735898 -0.010281028 -0.033475195 -330.47633 0 48900 -330.47633 -330.47633 0.0031805496 0.006648386 -0.0025043703 0.005397633 -330.47633 0 48968 -330.47633 -330.47633 -1.1405172e-05 -0.00011307099 2.0470077e-05 5.8385394e-05 -330.47633 0 Loop time of 0.426207 on 1 procs for 446 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 = -330.47629664 -330.47632735 -330.47632735 Force two-norm initial, final = 0.0949312 5.03898e-07 Force max component initial, final = 0.0710255 1.39965e-07 Final line search alpha, max atom move = 1 1.39965e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3364 | 0.3364 | 0.3364 | 0.0 | 78.93 Neigh | 0.033119 | 0.033119 | 0.033119 | 0.0 | 7.77 Comm | 0.0097599 | 0.0097599 | 0.0097599 | 0.0 | 2.29 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.10 Other | | 0.04645 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 48968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48968 -330.48151 -330.48151 -20.833326 31.967455 -38.403429 -56.064005 -330.48151 0 49000 -330.48154 -330.48154 5.6488626 -2.323079 8.7337911 10.535876 -330.48154 0 49100 -330.48154 -330.48154 0.66422208 1.1639881 0.30882795 0.51985024 -330.48154 0 49200 -330.48154 -330.48154 0.15853301 0.30084415 0.24624237 -0.07148749 -330.48154 0 49300 -330.48154 -330.48154 0.16455311 0.20219714 0.031453327 0.26000886 -330.48154 0 49400 -330.48154 -330.48154 -4.7076954e-05 -0.00088385396 0.0010747923 -0.00033216917 -330.48154 0 49500 -330.48154 -330.48154 5.6400452e-06 8.4725963e-05 -5.5816185e-05 -1.1989642e-05 -330.48154 0 49579 -330.48154 -330.48154 6.0261734e-07 1.9740127e-06 1.9426184e-06 -2.1087791e-06 -330.48154 0 Loop time of 0.554281 on 1 procs for 611 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 = -330.481513043 -330.481542601 -330.481542601 Force two-norm initial, final = 0.0943987 4.35829e-09 Force max component initial, final = 0.0694024 2.61055e-09 Final line search alpha, max atom move = 1 2.61055e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48748 | 0.48748 | 0.48748 | 0.0 | 87.95 Neigh | 0.010036 | 0.010036 | 0.010036 | 0.0 | 1.81 Comm | 0.01367 | 0.01367 | 0.01367 | 0.0 | 2.47 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.10 Other | | 0.04243 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 49579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49579 -330.4866 -330.4866 -20.205415 32.753066 -38.903813 -54.465497 -330.4866 0 49600 -330.48662 -330.48662 -0.66292899 -0.12209312 -1.3252963 -0.54139753 -330.48662 0 49700 -330.48663 -330.48663 0.12227602 0.22748724 0.22064494 -0.081304137 -330.48663 0 49800 -330.48663 -330.48663 0.40059645 0.92744524 0.14197532 0.1323688 -330.48663 0 49900 -330.48663 -330.48663 0.014531948 -0.02422532 0.038475339 0.029345825 -330.48663 0 49964 -330.48663 -330.48663 0.0016876974 -0.011648525 -0.0055665556 0.022278173 -330.48663 0 Loop time of 0.288755 on 1 procs for 385 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.48659894 -330.486627098 -330.486627098 Force two-norm initial, final = 0.0935997 3.24407e-05 Force max component initial, final = 0.0674221 2.75785e-05 Final line search alpha, max atom move = 1 2.75785e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2482 | 0.2482 | 0.2482 | 0.0 | 85.95 Neigh | 0.0058646 | 0.0058646 | 0.0058646 | 0.0 | 2.03 Comm | 0.0083187 | 0.0083187 | 0.0083187 | 0.0 | 2.88 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.03 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.13 Other | | 0.02593 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 49964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49964 -330.49153 -330.49153 -19.478856 33.504227 -39.372198 -52.568598 -330.49153 0 50000 -330.49155 -330.49155 -0.60185931 2.8173015 0.95016172 -5.5730412 -330.49155 0 50100 -330.49155 -330.49155 0.12228021 0.1187161 0.023787202 0.22433734 -330.49155 0 50200 -330.49155 -330.49155 0.13280838 0.28878086 0.061839441 0.047804846 -330.49155 0 50300 -330.49155 -330.49155 0.063421802 0.037417644 0.13224135 0.020606411 -330.49155 0 50400 -330.49155 -330.49155 -0.0028504019 0.043284328 -0.02209631 -0.029739224 -330.49155 0 50491 -330.49155 -330.49155 -2.4458487e-05 -2.766561e-05 8.3727217e-06 -5.4082574e-05 -330.49155 0 Loop time of 0.418352 on 1 procs for 527 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.49152759 -330.491554121 -330.491554121 Force two-norm initial, final = 0.0925423 1.13585e-07 Force max component initial, final = 0.0650726 6.69483e-08 Final line search alpha, max atom move = 1 6.69483e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35822 | 0.35822 | 0.35822 | 0.0 | 85.63 Neigh | 0.0088975 | 0.0088975 | 0.0088975 | 0.0 | 2.13 Comm | 0.012083 | 0.012083 | 0.012083 | 0.0 | 2.89 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.03856 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 50491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50491 -330.49627 -330.49627 -18.666782 34.254457 -39.798146 -50.456658 -330.49627 0 50500 -330.49629 -330.49629 1.4427082 -6.0018382 11.257541 -0.92757847 -330.49629 0 50600 -330.4963 -330.4963 -2.1159726 -3.9424977 -2.4241218 0.018701571 -330.4963 0 50700 -330.4963 -330.4963 0.32474431 0.5933154 0.17601197 0.20490555 -330.4963 0 50800 -330.4963 -330.4963 -0.14881845 -0.29196569 -0.060672721 -0.09381695 -330.4963 0 50900 -330.4963 -330.4963 0.00039724699 -0.0033097582 -0.0026223283 0.0071238274 -330.4963 0 51000 -330.4963 -330.4963 0.00012278893 0.00010575823 9.9270904e-05 0.00016333765 -330.4963 0 51100 -330.4963 -330.4963 -4.0986994e-09 -4.8314837e-09 -1.4201342e-08 6.7367278e-09 -330.4963 0 51118 -330.4963 -330.4963 -2.7490685e-07 -2.8613967e-07 -2.0085674e-07 -3.3772414e-07 -330.4963 0 Loop time of 0.613938 on 1 procs for 627 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 = -330.49627115 -330.496295905 -330.496295905 Force two-norm initial, final = 0.0913291 6.03043e-10 Force max component initial, final = 0.0624571 4.18057e-10 Final line search alpha, max atom move = 1 4.18057e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52851 | 0.52851 | 0.52851 | 0.0 | 86.08 Neigh | 0.0084248 | 0.0084248 | 0.0084248 | 0.0 | 1.37 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 2.35 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.10 Other | | 0.06182 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 51118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51118 -330.5008 -330.5008 -17.757639 34.968358 -40.192377 -48.048897 -330.5008 0 51200 -330.50082 -330.50082 1.0147114 0.35778512 1.79688 0.88946911 -330.50082 0 51300 -330.50082 -330.50082 0.13035222 0.44934787 0.57801611 -0.63630732 -330.50082 0 51400 -330.50082 -330.50082 0.12217021 0.0388715 0.22441825 0.10322088 -330.50082 0 51500 -330.50082 -330.50082 -0.018851622 -0.0069399203 -0.007599553 -0.042015394 -330.50082 0 51600 -330.50082 -330.50082 7.5575794e-05 7.3244283e-05 5.4067077e-05 9.9416023e-05 -330.50082 0 51606 -330.50082 -330.50082 0.00015113553 -9.5040448e-05 5.9393895e-05 0.00048905315 -330.50082 0 Loop time of 0.544098 on 1 procs for 488 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 = -330.500800878 -330.5008237 -330.5008237 Force two-norm initial, final = 0.0898966 7.21503e-07 Force max component initial, final = 0.0594755 6.0537e-07 Final line search alpha, max atom move = 1 6.0537e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45322 | 0.45322 | 0.45322 | 0.0 | 83.30 Neigh | 0.0081501 | 0.0081501 | 0.0081501 | 0.0 | 1.50 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 4.38 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.05829 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51606 -330.50509 -330.50509 -16.742104 35.656349 -40.538297 -45.344363 -330.50509 0 51700 -330.50511 -330.50511 -0.28493137 0.46135437 0.3632289 -1.6793774 -330.50511 0 51800 -330.50511 -330.50511 0.029248558 0.45924412 -0.24849837 -0.12300008 -330.50511 0 51900 -330.50511 -330.50511 0.055257328 0.23764972 0.2041243 -0.27600204 -330.50511 0 52000 -330.50511 -330.50511 0.0048358269 -0.0020398442 0.0018685517 0.014678773 -330.50511 0 52100 -330.50511 -330.50511 -0.0063510529 -0.019464122 -0.0091960485 0.0096070115 -330.50511 0 52200 -330.50511 -330.50511 3.8488068e-07 0.00013178596 1.569263e-05 -0.00014632395 -330.50511 0 52300 -330.50511 -330.50511 4.7165124e-08 3.7463306e-07 -2.5505833e-06 2.3174456e-06 -330.50511 0 52397 -330.50511 -330.50511 7.2180772e-08 6.7775144e-08 9.6448043e-08 5.2319128e-08 -330.50511 0 Loop time of 0.900218 on 1 procs for 791 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 = -330.505087152 -330.505107908 -330.505107908 Force two-norm initial, final = 0.0882639 1.60048e-10 Force max component initial, final = 0.0561268 1.19385e-10 Final line search alpha, max atom move = 1 1.19385e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73688 | 0.73688 | 0.73688 | 0.0 | 81.86 Neigh | 0.010284 | 0.010284 | 0.010284 | 0.0 | 1.14 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 2.12 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.1331 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 52397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52397 -330.5091 -330.5091 -15.625299 36.314174 -40.837066 -42.353005 -330.5091 0 52400 -330.5091 -330.5091 3.5408389 -4.4553492 8.9951054 6.0827604 -330.5091 0 52500 -330.50912 -330.50912 0.42630042 0.20741388 0.74745874 0.32402865 -330.50912 0 52600 -330.50912 -330.50912 0.1313194 0.10574892 0.078243911 0.20996536 -330.50912 0 52700 -330.50912 -330.50912 0.028851513 -0.048177908 -0.029430489 0.16416293 -330.50912 0 52800 -330.50912 -330.50912 0.023776819 0.014992463 0.0021389049 0.054199088 -330.50912 0 52900 -330.50912 -330.50912 -6.1665594e-07 -0.0001241317 9.5303799e-05 2.6977936e-05 -330.50912 0 53000 -330.50912 -330.50912 -7.218952e-08 -7.8426265e-08 -1.7512554e-07 3.6983245e-08 -330.50912 0 53023 -330.50912 -330.50912 -9.4750312e-08 -1.1093708e-07 -8.6241685e-08 -8.7072172e-08 -330.50912 0 Loop time of 0.536079 on 1 procs for 626 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 = -330.509099646 -330.509118253 -330.509118253 Force two-norm initial, final = 0.0864687 2.12763e-10 Force max component initial, final = 0.0524232 1.37304e-10 Final line search alpha, max atom move = 1 1.37304e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46428 | 0.46428 | 0.46428 | 0.0 | 86.61 Neigh | 0.004138 | 0.004138 | 0.004138 | 0.0 | 0.77 Comm | 0.015192 | 0.015192 | 0.015192 | 0.0 | 2.83 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.12 Other | | 0.05168 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 53023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53023 -330.51281 -330.51281 -14.402455 36.937748 -41.081324 -39.063788 -330.51281 0 53100 -330.51282 -330.51282 0.24828306 -1.4645417 0.76365477 1.4457361 -330.51282 0 53200 -330.51282 -330.51282 0.38678907 0.99004129 0.52969596 -0.35937004 -330.51282 0 53300 -330.51282 -330.51282 0.26523888 0.27754747 0.023748049 0.4944211 -330.51282 0 53400 -330.51282 -330.51282 0.15658852 0.10342989 0.22864382 0.13769186 -330.51282 0 53500 -330.51282 -330.51282 -0.0068706884 -0.033092568 -0.02524302 0.037723524 -330.51282 0 53600 -330.51282 -330.51282 -0.0051225316 0.0036174015 0.0017178058 -0.020702802 -330.51282 0 53700 -330.51282 -330.51282 0.0032619929 0.0068260549 0.001937803 0.0010221207 -330.51282 0 53800 -330.51282 -330.51282 -7.0519578e-08 8.6477117e-08 -1.7130808e-08 -2.8090504e-07 -330.51282 0 53900 -330.51282 -330.51282 -1.1500896e-07 -5.2216308e-08 -1.6863987e-07 -1.2417069e-07 -330.51282 0 53908 -330.51282 -330.51282 -1.1114954e-07 -6.3484827e-08 -1.760541e-07 -9.3909689e-08 -330.51282 0 Loop time of 0.888235 on 1 procs for 885 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 = -330.512807531 -330.512823953 -330.512823953 Force two-norm initial, final = 0.0845309 2.59924e-10 Force max component initial, final = 0.0508484 2.17917e-10 Final line search alpha, max atom move = 1 2.17917e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76131 | 0.76131 | 0.76131 | 0.0 | 85.71 Neigh | 0.0068247 | 0.0068247 | 0.0068247 | 0.0 | 0.77 Comm | 0.021008 | 0.021008 | 0.021008 | 0.0 | 2.37 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.10 Other | | 0.09802 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 53908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53908 -330.51618 -330.51618 -13.05976 37.524528 -41.255293 -35.448514 -330.51618 0 54000 -330.51619 -330.51619 0.056860591 0.25214388 0.082341687 -0.16390379 -330.51619 0 54100 -330.51619 -330.51619 0.042474308 -0.088815642 0.1399599 0.076278662 -330.51619 0 54200 -330.51619 -330.51619 0.081921856 0.12232125 0.030083237 0.093361079 -330.51619 0 54300 -330.51619 -330.51619 0.29534036 0.23639797 0.36484156 0.28478155 -330.51619 0 54400 -330.51619 -330.51619 -0.00075831128 0.0047299335 -0.00069464617 -0.0063102212 -330.51619 0 54500 -330.51619 -330.51619 -0.00022680377 -0.00030245521 -0.0002482897 -0.00012966639 -330.51619 0 54600 -330.51619 -330.51619 -5.5135155e-09 6.480412e-08 -1.4166071e-07 6.0316047e-08 -330.51619 0 54647 -330.51619 -330.51619 2.6646185e-07 -5.0905742e-07 4.3199996e-07 8.7644301e-07 -330.51619 0 Loop time of 0.793015 on 1 procs for 739 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 = -330.516179716 -330.516193939 -330.516193939 Force two-norm initial, final = 0.0824614 1.36613e-09 Force max component initial, final = 0.051063 1.08482e-09 Final line search alpha, max atom move = 1 1.08482e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71088 | 0.71088 | 0.71088 | 0.0 | 89.64 Neigh | 0.0065649 | 0.0065649 | 0.0065649 | 0.0 | 0.83 Comm | 0.017758 | 0.017758 | 0.017758 | 0.0 | 2.24 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.09 Other | | 0.05693 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 54647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54647 -330.51919 -330.51919 -11.596933 38.069747 -41.353868 -31.506677 -330.51919 0 54700 -330.5192 -330.5192 0.096211331 -0.87374278 0.3781368 0.78423998 -330.5192 0 54800 -330.5192 -330.5192 0.26942088 0.099872177 0.38257074 0.32581972 -330.5192 0 54900 -330.5192 -330.5192 0.29186432 0.46118789 0.15994978 0.25445529 -330.5192 0 55000 -330.5192 -330.5192 0.031154532 -0.11441917 0.38318624 -0.17530347 -330.5192 0 55100 -330.5192 -330.5192 -3.098989e-08 -0.00033335534 0.0014884628 -0.0011552004 -330.5192 0 55200 -330.5192 -330.5192 4.0304344e-05 3.9176788e-05 7.8940392e-05 2.7958506e-06 -330.5192 0 55300 -330.5192 -330.5192 1.5871701e-06 5.8634573e-07 1.9558063e-06 2.2193584e-06 -330.5192 0 55398 -330.5192 -330.5192 -1.9158272e-09 4.1109163e-10 -2.0125645e-09 -4.1460088e-09 -330.5192 0 Loop time of 0.69043 on 1 procs for 751 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 = -330.519185065 -330.519197128 -330.519197128 Force two-norm initial, final = 0.0803111 1.00067e-11 Force max component initial, final = 0.0511843 5.13165e-12 Final line search alpha, max atom move = 1 5.13165e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61846 | 0.61846 | 0.61846 | 0.0 | 89.58 Neigh | 0.003047 | 0.003047 | 0.003047 | 0.0 | 0.44 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.28 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.05237 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 55398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55398 -330.52179 -330.52179 -10.021262 38.566382 -41.376873 -27.253296 -330.52179 0 55400 -330.5218 -330.5218 -3.0820997 -2.7509469 -5.9414758 -0.55387643 -330.5218 0 55500 -330.5218 -330.5218 0.66353354 1.586938 -0.15821429 0.56187692 -330.5218 0 55600 -330.5218 -330.5218 -0.059431907 0.34828249 0.040930143 -0.56750836 -330.5218 0 55700 -330.5218 -330.5218 -0.050784742 -0.30283527 0.17304871 -0.022567665 -330.5218 0 55800 -330.5218 -330.5218 0.1921034 0.084580594 0.11747053 0.37425907 -330.5218 0 55900 -330.5218 -330.5218 -0.011010811 -0.0043811991 -0.024707645 -0.0039435877 -330.5218 0 56000 -330.5218 -330.5218 -0.011595323 -0.011105956 -0.0069695602 -0.016710454 -330.5218 0 56100 -330.5218 -330.5218 0.00090742787 0.00095798321 0.0010072462 0.00075705416 -330.5218 0 56200 -330.5218 -330.5218 2.7599025e-07 1.0271937e-07 4.7967615e-07 2.4557522e-07 -330.5218 0 56273 -330.5218 -330.5218 1.9875788e-08 2.8520484e-08 1.5432953e-08 1.5673927e-08 -330.5218 0 Loop time of 0.67889 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 = -330.521792677 -330.521802691 -330.521802691 Force two-norm initial, final = 0.0781539 4.58966e-11 Force max component initial, final = 0.0512122 3.52973e-11 Final line search alpha, max atom move = 1 3.52973e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59431 | 0.59431 | 0.59431 | 0.0 | 87.54 Neigh | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.19 Comm | 0.019157 | 0.019157 | 0.019157 | 0.0 | 2.82 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.11 Other | | 0.06318 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 56273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56273 -330.52397 -330.52397 -8.3376845 39.008975 -41.321978 -22.700051 -330.52397 0 56300 -330.52398 -330.52398 6.1910281 5.8658006 4.6100434 8.0972402 -330.52398 0 56400 -330.52398 -330.52398 0.37185335 0.16194205 0.56859977 0.38501824 -330.52398 0 56500 -330.52398 -330.52398 0.163075 0.22918034 0.12119035 0.13885431 -330.52398 0 56600 -330.52398 -330.52398 0.085241201 0.2143382 0.016187287 0.025198121 -330.52398 0 56700 -330.52398 -330.52398 0.049841462 0.040233262 0.045806404 0.063484719 -330.52398 0 56800 -330.52398 -330.52398 -8.6101733e-05 -0.0012184477 0.0011022772 -0.00014213469 -330.52398 0 56900 -330.52398 -330.52398 3.0843695e-05 -2.7801006e-05 -3.7204674e-05 0.00015753676 -330.52398 0 57000 -330.52398 -330.52398 -1.2602699e-07 -9.5634227e-08 -1.5059617e-07 -1.3185058e-07 -330.52398 0 57100 -330.52398 -330.52398 6.2889637e-09 9.641745e-10 4.4148583e-09 1.3487858e-08 -330.52398 0 57142 -330.52398 -330.52398 3.8084898e-08 2.129557e-08 4.4441079e-08 4.8518046e-08 -330.52398 0 Loop time of 0.753117 on 1 procs for 869 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 = -330.523972181 -330.523980326 -330.523980326 Force two-norm initial, final = 0.0760715 8.57445e-11 Force max component initial, final = 0.0511437 6.00509e-11 Final line search alpha, max atom move = 1 6.00509e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66036 | 0.66036 | 0.66036 | 0.0 | 87.68 Neigh | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.18 Comm | 0.030646 | 0.030646 | 0.030646 | 0.0 | 4.07 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.10 Other | | 0.05987 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 57142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57142 -330.52569 -330.52569 -6.553454 39.391617 -41.188575 -17.863404 -330.52569 0 57200 -330.5257 -330.5257 1.5442703 0.31343399 2.0543522 2.2650247 -330.5257 0 57300 -330.5257 -330.5257 0.48282306 0.47421353 0.07234181 0.90191383 -330.5257 0 57400 -330.5257 -330.5257 0.29316448 0.39121901 0.6941563 -0.20588187 -330.5257 0 57500 -330.5257 -330.5257 -0.00057065044 -0.032966924 -0.034308646 0.065563618 -330.5257 0 57600 -330.5257 -330.5257 0.00028545734 -0.0006733196 -0.00012370523 0.0016533969 -330.5257 0 57700 -330.5257 -330.5257 0.0008891557 0.0010724898 1.879467e-05 0.0015761826 -330.5257 0 57791 -330.5257 -330.5257 2.8868741e-06 -1.0875706e-05 3.2677813e-05 -1.3141485e-05 -330.5257 0 Loop time of 0.604936 on 1 procs for 649 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 = -330.525694023 -330.525700555 -330.525700555 Force two-norm initial, final = 0.0741593 4.61229e-08 Force max component initial, final = 0.0509782 4.04464e-08 Final line search alpha, max atom move = 1 4.04464e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54079 | 0.54079 | 0.54079 | 0.0 | 89.40 Neigh | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.11 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 2.37 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.04846 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 57791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57791 -330.52693 -330.52693 -4.6781211 39.707482 -40.977161 -12.764684 -330.52693 0 57800 -330.52693 -330.52693 -0.84139334 -1.4321669 -1.1774457 0.085432543 -330.52693 0 57900 -330.52693 -330.52693 -0.028664837 0.83818962 -0.57530443 -0.3488797 -330.52693 0 58000 -330.52694 -330.52694 0.0019462346 0.016542534 0.0045370825 -0.015240913 -330.52694 0 58100 -330.52694 -330.52694 -0.013883285 -0.0064733438 -0.017490659 -0.017685853 -330.52694 0 58200 -330.52694 -330.52694 0.0065642874 0.00042919289 0.013609271 0.0056543985 -330.52694 0 58300 -330.52694 -330.52694 -2.0618287e-07 9.6711112e-06 -1.1731686e-05 1.4420263e-06 -330.52694 0 58326 -330.52694 -330.52694 8.5784764e-09 7.3060576e-08 7.4376375e-08 -1.2170152e-07 -330.52694 0 Loop time of 0.614969 on 1 procs for 535 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 = -330.52692976 -330.526935012 -330.526935012 Force two-norm initial, final = 0.0725226 4.85763e-10 Force max component initial, final = 0.0507162 1.50627e-10 Final line search alpha, max atom move = 1 1.50627e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52028 | 0.52028 | 0.52028 | 0.0 | 84.60 Neigh | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.18 Comm | 0.013187 | 0.013187 | 0.013187 | 0.0 | 2.14 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 3.37 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.09 Other | | 0.05919 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 58326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58326 -330.52765 -330.52765 -2.7192952 39.952038 -40.687351 -7.4225723 -330.52765 0 58400 -330.52766 -330.52766 -1.1186478 -0.74765172 -1.0702135 -1.5380782 -330.52766 0 58500 -330.52766 -330.52766 0.11525379 -0.013292711 0.18065642 0.17839767 -330.52766 0 58600 -330.52766 -330.52766 -0.0069233198 -0.0019608201 -0.056479464 0.037670325 -330.52766 0 58700 -330.52766 -330.52766 -6.6252273e-07 2.8116992e-05 2.8216523e-05 -5.8321082e-05 -330.52766 0 58800 -330.52766 -330.52766 -1.0125862e-08 -2.6255339e-09 -1.2321943e-08 -1.5430109e-08 -330.52766 0 58849 -330.52766 -330.52766 9.0915715e-09 1.3227969e-08 -3.5686248e-09 1.761537e-08 -330.52766 0 Loop time of 0.683271 on 1 procs for 523 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 = -330.527652356 -330.527656735 -330.527656735 Force two-norm initial, final = 0.0712701 2.8427e-11 Force max component initial, final = 0.0503573 2.1802e-11 Final line search alpha, max atom move = 1 2.1802e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60865 | 0.60865 | 0.60865 | 0.0 | 89.08 Neigh | 0.013498 | 0.013498 | 0.013498 | 0.0 | 1.98 Comm | 0.01364 | 0.01364 | 0.01364 | 0.0 | 2.00 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.09 Other | | 0.04673 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 58849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58849 -330.52784 -330.52784 -0.68754315 40.119322 -40.320387 -1.8615641 -330.52784 0 58900 -330.52784 -330.52784 -0.069818176 0.1661958 -0.20516323 -0.1704871 -330.52784 0 59000 -330.52784 -330.52784 0.075184396 0.053085079 0.088543946 0.083924162 -330.52784 0 59100 -330.52784 -330.52784 0.0068207868 0.017551174 -0.014371586 0.017282772 -330.52784 0 59200 -330.52784 -330.52784 0.0075262189 0.00660293 0.01066137 0.0053143565 -330.52784 0 59300 -330.52784 -330.52784 -1.0967294e-06 7.5908402e-05 2.2936921e-05 -0.00010213551 -330.52784 0 59400 -330.52784 -330.52784 -2.5736507e-07 -4.5309885e-06 6.6692138e-06 -2.9103205e-06 -330.52784 0 59490 -330.52784 -330.52784 -6.0552927e-08 -8.2946355e-08 -1.5614091e-07 5.7428489e-08 -330.52784 0 Loop time of 0.935966 on 1 procs for 641 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52783647 -330.527840453 -330.527840453 Force two-norm initial, final = 0.0705098 2.34638e-10 Force max component initial, final = 0.0499029 1.9326e-10 Final line search alpha, max atom move = 1 1.9326e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8224 | 0.8224 | 0.8224 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028384 | 0.028384 | 0.028384 | 0.0 | 3.03 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.08 Other | | 0.08434 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59490 -330.52757 -330.52757 0.81607627 -38.006553 38.103669 2.3511131 -330.52757 0 59500 -330.52757 -330.52757 -0.61813535 -1.6877748 -0.76057108 0.59393982 -330.52757 0 59600 -330.52757 -330.52757 0.085939187 0.14165954 0.17876925 -0.062611224 -330.52757 0 59700 -330.52757 -330.52757 0.27118211 0.46934659 0.13287756 0.21132217 -330.52757 0 59800 -330.52757 -330.52757 0.20713076 0.2512119 0.28135044 0.088829949 -330.52757 0 59900 -330.52757 -330.52757 -0.010742414 0.0021705899 -0.0095901111 -0.024807721 -330.52757 0 59923 -330.52757 -330.52757 -0.02844248 -0.017482371 -0.041298603 -0.026546465 -330.52757 0 Loop time of 0.376801 on 1 procs for 433 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.527570389 -330.527573658 -330.527573658 Force two-norm initial, final = 0.066733 6.64938e-05 Force max component initial, final = 0.0471594 5.1111e-05 Final line search alpha, max atom move = 1 5.1111e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32782 | 0.32782 | 0.32782 | 0.0 | 87.00 Neigh | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.17 Comm | 0.010799 | 0.010799 | 0.010799 | 0.0 | 2.87 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.13 Other | | 0.03695 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 59923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59923 -330.52678 -330.52678 2.2704066 -38.23138 38.326922 6.7156781 -330.52678 0 60000 -330.52678 -330.52678 -0.3416644 0.12742029 -0.6491128 -0.5033007 -330.52678 0 60100 -330.52678 -330.52678 -0.044327306 0.037645282 0.087150275 -0.25777747 -330.52678 0 60200 -330.52678 -330.52678 0.22626146 0.20427192 0.28855441 0.18595804 -330.52678 0 60300 -330.52678 -330.52678 0.014533566 0.013441332 0.016200209 0.013959157 -330.52678 0 60333 -330.52678 -330.52678 0.002935035 0.0033594884 0.00031817577 0.0051274407 -330.52678 0 Loop time of 0.352386 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526775849 -330.526779508 -330.526779508 Force two-norm initial, final = 0.0676031 8.86007e-06 Force max component initial, final = 0.0474357 6.34601e-06 Final line search alpha, max atom move = 1 6.34601e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30604 | 0.30604 | 0.30604 | 0.0 | 86.85 Neigh | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.37 Comm | 0.010002 | 0.010002 | 0.010002 | 0.0 | 2.84 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.11 Other | | 0.03456 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 60333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60333 -330.52548 -330.52548 3.7224883 -38.344876 38.564165 10.948176 -330.52548 0 60400 -330.52548 -330.52548 -0.010323956 -0.18493728 0.6067137 -0.45274829 -330.52548 0 60500 -330.52548 -330.52548 0.030914246 0.029368148 0.029680064 0.033694526 -330.52548 0 60600 -330.52548 -330.52548 -2.4469766e-06 -1.4813901e-05 7.5499715e-05 -6.8026744e-05 -330.52548 0 60697 -330.52548 -330.52548 1.9112079e-06 2.0428145e-06 2.316009e-06 1.3748003e-06 -330.52548 0 Loop time of 0.369104 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 = -330.525477283 -330.525481684 -330.525481684 Force two-norm initial, final = 0.068802 4.25146e-09 Force max component initial, final = 0.0477294 2.86631e-09 Final line search alpha, max atom move = 1 2.86631e-09 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31767 | 0.31767 | 0.31767 | 0.0 | 86.06 Neigh | 0.0020242 | 0.0020242 | 0.0020242 | 0.0 | 0.55 Comm | 0.0083981 | 0.0083981 | 0.0083981 | 0.0 | 2.28 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.10 Other | | 0.04059 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 60697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60697 -330.5237 -330.5237 5.0731215 -38.410107 38.689188 14.940283 -330.5237 0 60700 -330.5237 -330.5237 4.1627346 2.905062 3.7901997 5.792942 -330.5237 0 60800 -330.52371 -330.52371 -0.011681031 -0.43300978 0.15050786 0.24745883 -330.52371 0 60900 -330.52371 -330.52371 -2.0369216e-05 0.0002688097 -0.00068766437 0.00035774702 -330.52371 0 60947 -330.52371 -330.52371 -1.4667514e-05 6.2253337e-05 0.00010344392 -0.0002096998 -330.52371 0 Loop time of 0.216221 on 1 procs for 250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52369975 -330.523705182 -330.523705182 Force two-norm initial, final = 0.0701822 6.06943e-07 Force max component initial, final = 0.0478844 2.59537e-07 Final line search alpha, max atom move = 1 2.59537e-07 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18666 | 0.18666 | 0.18666 | 0.0 | 86.33 Neigh | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.89 Comm | 0.0061924 | 0.0061924 | 0.0061924 | 0.0 | 2.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.12 Other | | 0.02113 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 60947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60947 -330.52147 -330.52147 6.3537915 -38.403461 38.744506 18.720329 -330.52147 0 61000 -330.52148 -330.52148 -0.34565738 -0.31537059 -0.46406863 -0.2575329 -330.52148 0 61100 -330.52148 -330.52148 -0.037243311 -0.035339361 -0.070427706 -0.005962867 -330.52148 0 61200 -330.52148 -330.52148 -0.00021443463 -0.00011942016 -0.0002337714 -0.00029011232 -330.52148 0 61269 -330.52148 -330.52148 5.1540582e-06 8.5036957e-06 -1.1615572e-05 1.8574051e-05 -330.52148 0 Loop time of 0.280859 on 1 procs for 322 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.521469387 -330.521476087 -330.521476087 Force two-norm initial, final = 0.0716933 3.17002e-08 Force max component initial, final = 0.0479531 2.29884e-08 Final line search alpha, max atom move = 1 2.29884e-08 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2441 | 0.2441 | 0.2441 | 0.0 | 86.91 Neigh | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.27 Comm | 0.0079417 | 0.0079417 | 0.0079417 | 0.0 | 2.83 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.15 Other | | 0.02759 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 61269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61269 -330.51881 -330.51881 7.5585663 -38.3296 38.730071 22.275228 -330.51881 0 61300 -330.51882 -330.51882 0.13000326 -0.11115477 0.96544532 -0.46428076 -330.51882 0 61400 -330.51882 -330.51882 -0.16082682 -0.32732405 -0.079529537 -0.075626868 -330.51882 0 61500 -330.51882 -330.51882 -0.03911033 0.026665052 -0.11992088 -0.024075166 -330.51882 0 61600 -330.51882 -330.51882 -0.0041062326 -0.012448769 -0.00094417276 0.001074244 -330.51882 0 61700 -330.51882 -330.51882 -8.9329691e-06 -0.00017274719 -0.00013071946 0.00027666775 -330.51882 0 61705 -330.51882 -330.51882 1.336946e-05 0.00064731544 0.00087180032 -0.0014790074 -330.51882 0 Loop time of 0.49857 on 1 procs for 436 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 = -330.518813203 -330.518821351 -330.518821351 Force two-norm initial, final = 0.0732703 2.2744e-06 Force max component initial, final = 0.0479355 1.83052e-06 Final line search alpha, max atom move = 1 1.83052e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41871 | 0.41871 | 0.41871 | 0.0 | 83.98 Neigh | 0.0029531 | 0.0029531 | 0.0029531 | 0.0 | 0.59 Comm | 0.010811 | 0.010811 | 0.010811 | 0.0 | 2.17 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.10 Other | | 0.0655 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 61705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61705 -330.51576 -330.51576 8.6835585 -38.190456 38.647543 25.593589 -330.51576 0 61800 -330.51577 -330.51577 0.4533522 1.0108281 0.98133461 -0.63210614 -330.51577 0 61900 -330.51577 -330.51577 0.35314844 0.91022136 -0.13624069 0.28546465 -330.51577 0 62000 -330.51577 -330.51577 0.10100819 0.078095207 0.15682295 0.068106413 -330.51577 0 62100 -330.51577 -330.51577 -0.16751806 -0.15578511 -0.18495793 -0.16181113 -330.51577 0 62143 -330.51577 -330.51577 -0.00096511472 -0.0050305356 0.0026081513 -0.00047295985 -330.51577 0 Loop time of 0.392978 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.515758848 -330.515768568 -330.515768568 Force two-norm initial, final = 0.0748533 8.50935e-06 Force max component initial, final = 0.0478337 6.22666e-06 Final line search alpha, max atom move = 1 6.22666e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34121 | 0.34121 | 0.34121 | 0.0 | 86.83 Neigh | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.26 Comm | 0.011139 | 0.011139 | 0.011139 | 0.0 | 2.83 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.03903 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 62143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62143 -330.51233 -330.51233 9.7238362 -37.996993 38.497896 28.670605 -330.51233 0 62200 -330.51235 -330.51235 -0.04676713 0.022539523 -0.027379589 -0.13546132 -330.51235 0 62300 -330.51235 -330.51235 -0.2852025 -0.67258578 -0.15632501 -0.026696718 -330.51235 0 62400 -330.51235 -330.51235 -0.076511979 -0.052507359 -0.092960498 -0.08406808 -330.51235 0 62500 -330.51235 -330.51235 -0.22527751 -0.16462325 -0.19276359 -0.31844571 -330.51235 0 62600 -330.51235 -330.51235 0.00019044055 -0.00045244761 0.00065366805 0.00037010121 -330.51235 0 62696 -330.51235 -330.51235 0.0014280198 0.0015842269 0.0012463321 0.0014535006 -330.51235 0 Loop time of 0.467291 on 1 procs for 553 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 = -330.512334402 -330.512345762 -330.512345762 Force two-norm initial, final = 0.0763978 3.07893e-06 Force max component initial, final = 0.0476489 1.96093e-06 Final line search alpha, max atom move = 1 1.96093e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40419 | 0.40419 | 0.40419 | 0.0 | 86.50 Neigh | 0.0041087 | 0.0041087 | 0.0041087 | 0.0 | 0.88 Comm | 0.01347 | 0.01347 | 0.01347 | 0.0 | 2.88 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.13 Other | | 0.04482 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 62696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62696 -330.50857 -330.50857 10.682246 -37.732057 38.278588 31.500208 -330.50857 0 62700 -330.50857 -330.50857 -6.6830358 -14.834797 -10.777166 5.5628554 -330.50857 0 62800 -330.50858 -330.50858 0.069106408 0.33547635 -0.77807928 0.64992215 -330.50858 0 62900 -330.50858 -330.50858 0.39991669 0.55474532 0.10519919 0.53980556 -330.50858 0 63000 -330.50858 -330.50858 -0.030773092 -0.041166189 0.062907689 -0.11406078 -330.50858 0 63100 -330.50858 -330.50858 -0.060934499 -0.045788025 -0.058208168 -0.078807304 -330.50858 0 63110 -330.50858 -330.50858 -0.0049003613 0.001252611 0.012015048 -0.027968743 -330.50858 0 Loop time of 0.383306 on 1 procs for 414 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 = -330.508568154 -330.508581184 -330.508581184 Force two-norm initial, final = 0.0778425 3.81268e-05 Force max component initial, final = 0.0473779 3.46167e-05 Final line search alpha, max atom move = 1 3.46167e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33824 | 0.33824 | 0.33824 | 0.0 | 88.24 Neigh | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.52 Comm | 0.009763 | 0.009763 | 0.009763 | 0.0 | 2.55 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.03284 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 63110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63110 -330.50449 -330.50449 11.544695 -37.418226 38.006825 34.045487 -330.50449 0 63200 -330.5045 -330.5045 0.6046372 0.11313904 0.88242048 0.81835208 -330.5045 0 63300 -330.5045 -330.5045 -0.18243716 -0.046089664 -0.30418904 -0.19703279 -330.5045 0 63400 -330.5045 -330.5045 -0.017898382 0.069788741 -0.10473988 -0.018744004 -330.5045 0 63500 -330.5045 -330.5045 0.00010858269 0.00016275173 0.00016175588 1.2404753e-06 -330.5045 0 63553 -330.5045 -330.5045 7.7143225e-08 1.6661058e-05 -2.6518498e-05 1.008887e-05 -330.5045 0 Loop time of 0.666761 on 1 procs for 443 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504488449 -330.50450312 -330.50450312 Force two-norm initial, final = 0.0791552 5.15496e-08 Force max component initial, final = 0.0470421 3.28217e-08 Final line search alpha, max atom move = 1 3.28217e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6061 | 0.6061 | 0.6061 | 0.0 | 90.90 Neigh | 0.0043554 | 0.0043554 | 0.0043554 | 0.0 | 0.65 Comm | 0.022273 | 0.022273 | 0.022273 | 0.0 | 3.34 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.06 Other | | 0.03353 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 63553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63553 -330.50012 -330.50012 12.330435 -37.051224 37.649519 36.393008 -330.50012 0 63600 -330.50014 -330.50014 -2.7037007 -5.1291561 -0.073483049 -2.908463 -330.50014 0 63700 -330.50014 -330.50014 -0.083441432 -0.20773298 0.065746809 -0.10833813 -330.50014 0 63800 -330.50014 -330.50014 -0.0089184374 -0.0030903923 -0.01388956 -0.0097753601 -330.50014 0 63809 -330.50014 -330.50014 0.032847263 0.066682652 -0.013915797 0.045774934 -330.50014 0 Loop time of 0.214626 on 1 procs for 256 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 = -330.500123458 -330.500139715 -330.500139715 Force two-norm initial, final = 0.0803335 0.000103496 Force max component initial, final = 0.0466004 8.25416e-05 Final line search alpha, max atom move = 1 8.25416e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17506 | 0.17506 | 0.17506 | 0.0 | 81.56 Neigh | 0.0048192 | 0.0048192 | 0.0048192 | 0.0 | 2.25 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 7.65 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.10 Other | | 0.01808 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 63809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63809 -330.4955 -330.4955 13.059957 -36.563847 37.232669 38.511047 -330.4955 0 63900 -330.49552 -330.49552 0.58125931 0.96101462 0.7818044 0.00095890692 -330.49552 0 64000 -330.49552 -330.49552 0.018741125 0.0023310409 0.0094928164 0.044399519 -330.49552 0 64100 -330.49552 -330.49552 -0.0032146722 -0.002949982 -0.007340735 0.00064670032 -330.49552 0 64200 -330.49552 -330.49552 -0.00041600459 0.00021283355 -0.0011521109 -0.00030873638 -330.49552 0 64224 -330.49552 -330.49552 0.00048190886 0.00034633651 0.00033366581 0.00076572427 -330.49552 0 Loop time of 0.319732 on 1 procs for 415 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 = -330.495501059 -330.495518815 -330.495518815 Force two-norm initial, final = 0.0813068 1.13059e-06 Force max component initial, final = 0.0476673 9.47762e-07 Final line search alpha, max atom move = 1 9.47762e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26662 | 0.26662 | 0.26662 | 0.0 | 83.39 Neigh | 0.017118 | 0.017118 | 0.017118 | 0.0 | 5.35 Comm | 0.0085409 | 0.0085409 | 0.0085409 | 0.0 | 2.67 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.12 Other | | 0.02701 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 64224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64224 -330.49065 -330.49065 13.657049 -36.156031 36.801775 40.325404 -330.49065 0 64300 -330.49067 -330.49067 0.89949238 1.9661608 0.45196898 0.28034735 -330.49067 0 64400 -330.49067 -330.49067 0.13361555 0.14902519 0.36449368 -0.11267222 -330.49067 0 64500 -330.49067 -330.49067 0.037165929 -0.0072873676 0.029929045 0.088856111 -330.49067 0 64589 -330.49067 -330.49067 0.0016266997 0.0068545961 0.018572264 -0.020546761 -330.49067 0 Loop time of 0.304048 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.490648692 -330.490667828 -330.490667828 Force two-norm initial, final = 0.0821705 3.61675e-05 Force max component initial, final = 0.0499137 2.54317e-05 Final line search alpha, max atom move = 1 2.54317e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26304 | 0.26304 | 0.26304 | 0.0 | 86.51 Neigh | 0.0031013 | 0.0031013 | 0.0031013 | 0.0 | 1.02 Comm | 0.0086808 | 0.0086808 | 0.0086808 | 0.0 | 2.86 Output | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.11 Other | | 0.02884 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 64589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64589 -330.48559 -330.48559 14.227443 -35.621847 36.339645 41.964532 -330.48559 0 64600 -330.48561 -330.48561 -16.34917 -7.5461379 -20.519266 -20.982106 -330.48561 0 64700 -330.48561 -330.48561 -0.092884818 -0.085577462 -0.093834461 -0.09924253 -330.48561 0 64800 -330.48561 -330.48561 0.0018882693 0.0017152024 0.0021333395 0.0018162661 -330.48561 0 64900 -330.48561 -330.48561 -1.0785312e-06 2.3661527e-05 -3.8647625e-05 1.1750505e-05 -330.48561 0 65000 -330.48561 -330.48561 -5.7613561e-08 -3.9617232e-08 -3.269149e-08 -1.0053196e-07 -330.48561 0 65004 -330.48561 -330.48561 -1.0103561e-08 -1.5448126e-08 1.3597787e-08 -2.8460345e-08 -330.48561 0 Loop time of 0.344025 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485593156 -330.48561358 -330.48561358 Force two-norm initial, final = 0.0828468 2.11196e-10 Force max component initial, final = 0.0519433 4.75016e-11 Final line search alpha, max atom move = 1 4.75016e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29507 | 0.29507 | 0.29507 | 0.0 | 85.77 Neigh | 0.0062001 | 0.0062001 | 0.0062001 | 0.0 | 1.80 Comm | 0.0099528 | 0.0099528 | 0.0099528 | 0.0 | 2.89 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.11 Other | | 0.03231 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 65004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65004 -330.48036 -330.48036 14.731491 -35.048168 35.803395 43.439246 -330.48036 0 65100 -330.48038 -330.48038 0.070896086 0.053728153 0.075492255 0.083467848 -330.48038 0 65200 -330.48038 -330.48038 0.0026008332 0.0062354352 0.0042753439 -0.0027082796 -330.48038 0 65300 -330.48038 -330.48038 1.607951e-05 1.9970764e-05 -8.0149003e-05 0.00010841677 -330.48038 0 65400 -330.48038 -330.48038 6.3186606e-07 1.7963157e-06 1.7605348e-06 -1.6612523e-06 -330.48038 0 65403 -330.48038 -330.48038 4.9254661e-07 -6.0969093e-07 1.6310588e-06 4.5627199e-07 -330.48038 0 Loop time of 0.354009 on 1 procs for 399 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 = -330.480360669 -330.480382233 -330.480382233 Force two-norm initial, final = 0.0833636 2.53645e-09 Force max component initial, final = 0.0537694 2.0189e-09 Final line search alpha, max atom move = 1 2.0189e-09 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30537 | 0.30537 | 0.30537 | 0.0 | 86.26 Neigh | 0.003515 | 0.003515 | 0.003515 | 0.0 | 0.99 Comm | 0.008038 | 0.008038 | 0.008038 | 0.0 | 2.27 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.09 Other | | 0.03669 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 65403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65403 -330.47498 -330.47498 15.183309 -34.412349 35.255829 44.706448 -330.47498 0 65500 -330.475 -330.475 -1.2544246 -1.0568096 -0.66833406 -2.0381302 -330.475 0 65600 -330.475 -330.475 0.027059735 0.17149557 -0.23153921 0.14122285 -330.475 0 65700 -330.475 -330.475 0.049282485 0.064694087 -0.11281434 0.19596771 -330.475 0 65800 -330.475 -330.475 8.1757248e-05 -0.00039679301 0.00018760275 0.00045446201 -330.475 0 65831 -330.475 -330.475 -0.0014501846 0.001526651 -0.0041900467 -0.0016871582 -330.475 0 Loop time of 0.702228 on 1 procs for 428 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 = -330.474976663 -330.474999227 -330.474999227 Force two-norm initial, final = 0.083705 6.2336e-06 Force max component initial, final = 0.0553388 5.18646e-06 Final line search alpha, max atom move = 1 5.18646e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60702 | 0.60702 | 0.60702 | 0.0 | 86.44 Neigh | 0.0038724 | 0.0038724 | 0.0038724 | 0.0 | 0.55 Comm | 0.0099528 | 0.0099528 | 0.0099528 | 0.0 | 1.42 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.06 Other | | 0.08089 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 65831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65831 -330.46947 -330.46947 15.590761 -33.716715 34.683041 45.805957 -330.46947 0 65900 -330.46949 -330.46949 0.0053435468 -2.2931472 -0.05298738 2.3621652 -330.46949 0 65943 -330.46949 -330.46949 -0.061315019 -0.026742967 -0.091306693 -0.065895396 -330.46949 0 Loop time of 0.183519 on 1 procs for 112 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 = -330.469465796 -330.46948922 -330.46948922 Force two-norm initial, final = 0.0838872 0.000190315 Force max component initial, final = 0.0567006 0.000113022 Final line search alpha, max atom move = 1 0.000113022 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14898 | 0.14898 | 0.14898 | 0.0 | 81.18 Neigh | 0.0061717 | 0.0061717 | 0.0061717 | 0.0 | 3.36 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 11.06 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.06 Other | | 0.007944 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 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 : 65943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65943 -330.46385 -330.46385 15.893192 -32.989704 34.002249 46.667031 -330.46385 0 66000 -330.46388 -330.46388 0.61100727 0.37539837 1.5368333 -0.079209869 -330.46388 0 66100 -330.46388 -330.46388 0.37947868 -0.27438576 0.34361623 1.0692056 -330.46388 0 66200 -330.46388 -330.46388 0.20873339 0.19827079 0.032149319 0.39578007 -330.46388 0 66300 -330.46388 -330.46388 0.6874354 0.75136851 0.49765708 0.81328059 -330.46388 0 66400 -330.46388 -330.46388 -0.0089038811 -0.0079669747 -0.0051464952 -0.013598173 -330.46388 0 66500 -330.46388 -330.46388 -5.511688e-07 2.0541087e-07 -1.1128663e-06 -7.4605093e-07 -330.46388 0 66600 -330.46388 -330.46388 9.4953385e-08 7.891515e-08 9.2631815e-08 1.1331319e-07 -330.46388 0 66633 -330.46388 -330.46388 -4.0993459e-09 -1.0341164e-08 -9.7567902e-10 -9.8119478e-10 -330.46388 0 Loop time of 0.976286 on 1 procs for 690 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.46385195 -330.463876068 -330.463876068 Force two-norm initial, final = 0.0838032 1.4733e-11 Force max component initial, final = 0.0577674 1.28018e-11 Final line search alpha, max atom move = 1 1.28018e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85125 | 0.85125 | 0.85125 | 0.0 | 87.19 Neigh | 0.0064776 | 0.0064776 | 0.0064776 | 0.0 | 0.66 Comm | 0.044342 | 0.044342 | 0.044342 | 0.0 | 4.54 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.07331 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 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 : 66633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66633 -330.45816 -330.45816 16.263997 -32.145251 33.469698 47.467545 -330.45816 0 66700 -330.45818 -330.45818 -0.046387587 1.4026087 -0.13476047 -1.407011 -330.45818 0 66800 -330.45818 -330.45818 -0.0004965867 -0.0026352609 -0.00013664559 0.0012821464 -330.45818 0 66900 -330.45818 -330.45818 3.5077443e-06 2.3029475e-05 -7.5322855e-06 -4.9739562e-06 -330.45818 0 67000 -330.45818 -330.45818 -1.661488e-08 -2.6523495e-09 -4.5996334e-08 -1.1959567e-09 -330.45818 0 67100 -330.45818 -330.45818 -3.0742449e-08 1.7015646e-08 -8.4759188e-08 -2.4483806e-08 -330.45818 0 67200 -330.45818 -330.45818 -9.7777768e-09 1.3841106e-08 -2.8481806e-08 -1.4692631e-08 -330.45818 0 67226 -330.45818 -330.45818 5.1570455e-09 3.270772e-09 1.4404826e-08 -2.2044617e-09 -330.45818 0 Loop time of 0.533004 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458158134 -330.458182805 -330.458182805 Force two-norm initial, final = 0.0837206 1.94232e-11 Force max component initial, final = 0.0587593 1.78313e-11 Final line search alpha, max atom move = 1 1.78313e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46104 | 0.46104 | 0.46104 | 0.0 | 86.50 Neigh | 0.0030601 | 0.0030601 | 0.0030601 | 0.0 | 0.57 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 2.89 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.13 Other | | 0.05269 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 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 : 67226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67226 -330.45241 -330.45241 16.51895 -31.258746 32.811905 48.003692 -330.45241 0 67300 -330.45243 -330.45243 0.64667915 -0.051962566 1.3238625 0.66813754 -330.45243 0 67400 -330.45243 -330.45243 0.011085803 0.00030703999 0.026768993 0.0061813762 -330.45243 0 67500 -330.45243 -330.45243 0.00094948604 -0.00093521525 0.0030108221 0.00077285124 -330.45243 0 67592 -330.45243 -330.45243 6.2143292e-08 -8.6915807e-07 -9.7339388e-07 2.0289818e-06 -330.45243 0 Loop time of 0.463709 on 1 procs for 366 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452406665 -330.452431687 -330.452431687 Force two-norm initial, final = 0.0833184 2.14236e-08 Force max component initial, final = 0.0594239 5.65892e-09 Final line search alpha, max atom move = 1 5.65892e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38754 | 0.38754 | 0.38754 | 0.0 | 83.57 Neigh | 0.0019667 | 0.0019667 | 0.0019667 | 0.0 | 0.42 Comm | 0.0098627 | 0.0098627 | 0.0098627 | 0.0 | 2.13 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.09 Other | | 0.06388 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 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 : 67592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67592 -330.44662 -330.44662 16.721918 -30.295997 32.118963 48.342787 -330.44662 0 67600 -330.44664 -330.44664 -0.2686833 0.56190858 -0.30791803 -1.0600405 -330.44664 0 67700 -330.44664 -330.44664 -1.7373195 -1.4513474 -0.61720051 -3.1434105 -330.44664 0 67800 -330.44664 -330.44664 -0.46480193 -0.069514272 -0.61130887 -0.71358266 -330.44664 0 67900 -330.44664 -330.44664 -0.32719948 -0.89343671 0.19047789 -0.27863963 -330.44664 0 68000 -330.44664 -330.44664 0.011832616 0.03741691 0.0029630797 -0.0048821414 -330.44664 0 68100 -330.44664 -330.44664 4.1763164e-05 1.0381911e-05 6.5599568e-05 4.9308012e-05 -330.44664 0 68200 -330.44664 -330.44664 -1.5416454e-07 -2.0838126e-06 1.7213982e-06 -1.0007925e-07 -330.44664 0 68300 -330.44664 -330.44664 -1.0451265e-08 -7.6558288e-10 -4.8964346e-09 -2.5691778e-08 -330.44664 0 68380 -330.44664 -330.44664 -1.2731072e-09 -8.4865718e-10 -3.9815298e-09 1.0108654e-09 -330.44664 0 Loop time of 0.716989 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446619023 -330.446644211 -330.446644211 Force two-norm initial, final = 0.0826902 7.57126e-12 Force max component initial, final = 0.0598447 4.92879e-12 Final line search alpha, max atom move = 1 4.92879e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62023 | 0.62023 | 0.62023 | 0.0 | 86.51 Neigh | 0.0045102 | 0.0045102 | 0.0045102 | 0.0 | 0.63 Comm | 0.020363 | 0.020363 | 0.020363 | 0.0 | 2.84 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.07084 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 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 : 68380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68380 -330.44082 -330.44082 16.876159 -29.249044 31.390525 48.486996 -330.44082 0 68400 -330.44084 -330.44084 11.882647 10.181421 12.235727 13.230794 -330.44084 0 68500 -330.44084 -330.44084 0.0052302897 0.017845132 0.0015719202 -0.0037261829 -330.44084 0 68600 -330.44084 -330.44084 0.0010535457 0.00084958875 0.0011852837 0.0011257648 -330.44084 0 68700 -330.44084 -330.44084 -2.5411499e-06 -8.0593875e-05 8.5587237e-05 -1.2616811e-05 -330.44084 0 68800 -330.44084 -330.44084 7.1643273e-07 7.3855744e-07 7.1832014e-07 6.924206e-07 -330.44084 0 68863 -330.44084 -330.44084 4.4994324e-09 3.2843581e-08 4.6785961e-09 -2.402388e-08 -330.44084 0 Loop time of 0.48775 on 1 procs for 483 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 = -330.440815992 -330.440841159 -330.440841159 Force two-norm initial, final = 0.0818295 5.46243e-11 Force max component initial, final = 0.0600242 4.0661e-11 Final line search alpha, max atom move = 1 4.0661e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42897 | 0.42897 | 0.42897 | 0.0 | 87.95 Neigh | 0.0026529 | 0.0026529 | 0.0026529 | 0.0 | 0.54 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 2.55 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.11 Other | | 0.04306 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 68863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68863 -330.43502 -330.43502 16.987737 -28.108183 30.627341 48.444052 -330.43502 0 68900 -330.43504 -330.43504 -0.31614798 0.14712831 -0.72606707 -0.36950518 -330.43504 0 69000 -330.43504 -330.43504 0.034918105 0.050420134 -0.15365527 0.20798945 -330.43504 0 69100 -330.43504 -330.43504 0.01270738 0.020475814 0.0063627728 0.011283554 -330.43504 0 69200 -330.43504 -330.43504 0.0075142216 -0.006184665 -0.01968739 0.04841472 -330.43504 0 69300 -330.43504 -330.43504 3.4286707e-05 -0.00061749367 -0.0011462756 0.0018666294 -330.43504 0 69400 -330.43504 -330.43504 -3.3135224e-05 -3.860043e-05 -1.7017186e-05 -4.3788055e-05 -330.43504 0 69401 -330.43504 -330.43504 5.8347144e-05 5.8208214e-05 6.4231912e-05 5.2601306e-05 -330.43504 0 Loop time of 0.568222 on 1 procs for 538 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 = -330.435017683 -330.435042654 -330.435042654 Force two-norm initial, final = 0.0807359 1.56186e-07 Force max component initial, final = 0.059972 7.95164e-08 Final line search alpha, max atom move = 1 7.95164e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4896 | 0.4896 | 0.4896 | 0.0 | 86.16 Neigh | 0.0034895 | 0.0034895 | 0.0034895 | 0.0 | 0.61 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 4.65 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.10 Other | | 0.04807 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 69401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69401 -330.42924 -330.42924 17.064269 -26.863867 29.832039 48.224634 -330.42924 0 69500 -330.42927 -330.42927 -3.1082163 -5.2612608 -2.6735025 -1.3898855 -330.42927 0 69600 -330.42927 -330.42927 -1.0658727 -0.13501361 -1.5885834 -1.474021 -330.42927 0 69700 -330.42927 -330.42927 -0.093340413 0.021614946 -0.18232307 -0.11931312 -330.42927 0 69800 -330.42927 -330.42927 -0.0063252714 0.011588633 -0.017931967 -0.01263248 -330.42927 0 69900 -330.42927 -330.42927 3.8116567e-05 0.00055413442 -0.00071842661 0.00027864189 -330.42927 0 70000 -330.42927 -330.42927 4.7663315e-07 4.5347498e-06 -2.6964864e-06 -4.0836393e-07 -330.42927 0 70100 -330.42927 -330.42927 -1.2010685e-08 3.8866971e-08 -4.7948842e-08 -2.6950184e-08 -330.42927 0 70117 -330.42927 -330.42927 -1.0268366e-08 -1.1946355e-08 1.6991468e-09 -2.0557889e-08 -330.42927 0 Loop time of 0.60662 on 1 procs for 716 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 = -330.429243597 -330.42926821 -330.42926821 Force two-norm initial, final = 0.0794152 4.9215e-11 Force max component initial, final = 0.0597014 2.54499e-11 Final line search alpha, max atom move = 1 2.54499e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5117 | 0.5117 | 0.5117 | 0.0 | 84.35 Neigh | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 0.45 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 4.47 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.11 Other | | 0.0643 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 70117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70117 -330.42351 -330.42351 17.109043 -25.509193 29.00471 47.831612 -330.42351 0 70200 -330.42354 -330.42354 -1.0564073 -0.046205427 -3.4603261 0.33730964 -330.42354 0 70300 -330.42354 -330.42354 -0.18713366 -0.11547071 -0.3679351 -0.077995162 -330.42354 0 70400 -330.42354 -330.42354 -0.31016775 0.23051588 -0.43828595 -0.72273317 -330.42354 0 70500 -330.42354 -330.42354 0.00058483396 0.017150149 -0.0028992598 -0.012496387 -330.42354 0 70582 -330.42354 -330.42354 0.00067138694 -0.0026581805 0.0020123948 0.0026599465 -330.42354 0 Loop time of 0.39027 on 1 procs for 465 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 = -330.42351269 -330.423536789 -330.423536789 Force two-norm initial, final = 0.0778664 5.33066e-06 Force max component initial, final = 0.0592158 3.29297e-06 Final line search alpha, max atom move = 1 3.29297e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34459 | 0.34459 | 0.34459 | 0.0 | 88.30 Neigh | 0.0039089 | 0.0039089 | 0.0039089 | 0.0 | 1.00 Comm | 0.0098262 | 0.0098262 | 0.0098262 | 0.0 | 2.52 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.11 Other | | 0.03146 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 70582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70582 -330.41784 -330.41784 17.131716 -24.038223 28.150807 47.282563 -330.41784 0 70600 -330.41786 -330.41786 -0.60105573 -1.0344627 -0.8084413 0.0397368 -330.41786 0 70700 -330.41787 -330.41787 0.12558371 0.12780271 0.084038449 0.16490998 -330.41787 0 70793 -330.41787 -330.41787 -0.0030897265 -0.0043351724 -0.0038944084 -0.0010395986 -330.41787 0 Loop time of 0.263311 on 1 procs for 211 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.417843403 -330.41786685 -330.41786685 Force two-norm initial, final = 0.0761085 9.59881e-06 Force max component initial, final = 0.0585371 5.36734e-06 Final line search alpha, max atom move = 1 5.36734e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22292 | 0.22292 | 0.22292 | 0.0 | 84.66 Neigh | 0.0037789 | 0.0037789 | 0.0037789 | 0.0 | 1.44 Comm | 0.0048747 | 0.0048747 | 0.0048747 | 0.0 | 1.85 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.07 Other | | 0.03149 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 70793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70793 -330.41225 -330.41225 17.134196 -22.441614 27.263332 46.580872 -330.41225 0 70800 -330.41227 -330.41227 -5.7449692 -6.5975855 -8.509903 -2.1274191 -330.41227 0 70900 -330.41228 -330.41228 -0.010455782 0.029310319 -0.082934053 0.022256388 -330.41228 0 71000 -330.41228 -330.41228 -0.025490544 0.07864337 -0.085268265 -0.069846736 -330.41228 0 71100 -330.41228 -330.41228 0.014230949 0.008151963 0.0076987664 0.026842117 -330.41228 0 71152 -330.41228 -330.41228 0.002676535 -0.0014374435 -0.013782848 0.023249897 -330.41228 0 Loop time of 0.267563 on 1 procs for 359 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 = -330.412253726 -330.412276403 -330.412276403 Force two-norm initial, final = 0.0741399 3.47523e-05 Force max component initial, final = 0.0576693 2.8784e-05 Final line search alpha, max atom move = 1 2.8784e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23095 | 0.23095 | 0.23095 | 0.0 | 86.32 Neigh | 0.0041931 | 0.0041931 | 0.0041931 | 0.0 | 1.57 Comm | 0.0075696 | 0.0075696 | 0.0075696 | 0.0 | 2.83 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.13 Other | | 0.02442 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 71152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71152 -330.40676 -330.40676 17.135949 -20.712048 26.348138 45.771756 -330.40676 0 71200 -330.40678 -330.40678 -0.19843095 0.034227803 -0.30453714 -0.32498351 -330.40678 0 71300 -330.40678 -330.40678 0.0014810095 -0.0049330228 -0.0050069053 0.014382957 -330.40678 0 71400 -330.40678 -330.40678 0.0018002673 0.0018826737 0.0015417093 0.0019764189 -330.40678 0 71500 -330.40678 -330.40678 7.4115015e-05 0.00047673293 -0.0002958431 4.1455217e-05 -330.40678 0 71600 -330.40678 -330.40678 -1.8666786e-08 -4.4812804e-07 4.5263046e-07 -6.0502777e-08 -330.40678 0 71664 -330.40678 -330.40678 3.6965017e-09 3.2132935e-09 5.8640831e-09 2.0121286e-09 -330.40678 0 Loop time of 0.539884 on 1 procs for 512 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406761258 -330.406783044 -330.406783044 Force two-norm initial, final = 0.0720093 1.13485e-11 Force max component initial, final = 0.0566685 7.26014e-12 Final line search alpha, max atom move = 1 7.26014e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46423 | 0.46423 | 0.46423 | 0.0 | 85.99 Neigh | 0.0046475 | 0.0046475 | 0.0046475 | 0.0 | 0.86 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 2.14 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.10 Other | | 0.05885 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 71664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71664 -330.40138 -330.40138 17.122607 -18.856442 25.434681 44.789583 -330.40138 0 71700 -330.4014 -330.4014 0.96159306 0.94526616 0.96571001 0.97380302 -330.4014 0 71800 -330.4014 -330.4014 0.14650127 0.047419284 0.21091213 0.18117239 -330.4014 0 71900 -330.4014 -330.4014 -0.0029370132 0.00058702073 -0.0085964496 -0.00080161074 -330.4014 0 71928 -330.4014 -330.4014 0.0042680836 0.0060598024 0.0010256199 0.0057188285 -330.4014 0 Loop time of 0.224042 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401383143 -330.40140399 -330.40140399 Force two-norm initial, final = 0.0696811 1.25401e-05 Force max component initial, final = 0.0554534 7.50291e-06 Final line search alpha, max atom move = 1 7.50291e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19131 | 0.19131 | 0.19131 | 0.0 | 85.39 Neigh | 0.0043931 | 0.0043931 | 0.0043931 | 0.0 | 1.96 Comm | 0.0065024 | 0.0065024 | 0.0065024 | 0.0 | 2.90 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.12 Other | | 0.02152 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 71928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71928 -330.39614 -330.39614 17.113244 -16.872726 24.489422 43.723037 -330.39614 0 72000 -330.39616 -330.39616 2.2871842 4.6599026 2.3180869 -0.11643691 -330.39616 0 72100 -330.39616 -330.39616 0.18208616 -0.071169198 0.13189383 0.48553386 -330.39616 0 72200 -330.39616 -330.39616 0.065946196 0.21232525 0.067853396 -0.082340061 -330.39616 0 72300 -330.39616 -330.39616 -0.0453104 -0.0082423488 -0.06830395 -0.059384902 -330.39616 0 72312 -330.39616 -330.39616 0.0095767564 0.0077887951 -0.002290052 0.023231526 -330.39616 0 Loop time of 0.416374 on 1 procs for 384 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396136278 -330.396156081 -330.396156081 Force two-norm initial, final = 0.0672316 3.11596e-05 Force max component initial, final = 0.0541338 2.87627e-05 Final line search alpha, max atom move = 1 2.87627e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35285 | 0.35285 | 0.35285 | 0.0 | 84.74 Neigh | 0.0075014 | 0.0075014 | 0.0075014 | 0.0 | 1.80 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 6.24 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.09 Other | | 0.02961 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 72312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72312 -330.39104 -330.39104 17.100467 -14.781626 23.521289 42.561739 -330.39104 0 72400 -330.39106 -330.39106 0.17008925 -0.12908281 -0.8319625 1.4713131 -330.39106 0 72500 -330.39106 -330.39106 -0.0037465681 -0.0032666585 -0.0041633531 -0.0038096926 -330.39106 0 72600 -330.39106 -330.39106 -1.5896215e-06 2.1472719e-05 -1.9037033e-05 -7.2045509e-06 -330.39106 0 72645 -330.39106 -330.39106 1.138616e-08 1.9931657e-08 -7.5111415e-09 2.1737966e-08 -330.39106 0 Loop time of 0.25361 on 1 procs for 333 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391037042 -330.391055765 -330.391055765 Force two-norm initial, final = 0.0646764 1.74212e-10 Force max component initial, final = 0.0526969 3.6396e-11 Final line search alpha, max atom move = 1 3.6396e-11 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21716 | 0.21716 | 0.21716 | 0.0 | 85.63 Neigh | 0.0052631 | 0.0052631 | 0.0052631 | 0.0 | 2.08 Comm | 0.0072701 | 0.0072701 | 0.0072701 | 0.0 | 2.87 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.12 Other | | 0.02355 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 72645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72645 -330.3861 -330.3861 17.061128 -12.615495 22.540671 41.258209 -330.3861 0 72700 -330.38612 -330.38612 0.7010476 -0.69187897 -0.8421971 3.6372189 -330.38612 0 72800 -330.38612 -330.38612 0.24022508 0.16034543 0.33310815 0.22722167 -330.38612 0 72900 -330.38612 -330.38612 0.41673165 0.63545735 0.21380247 0.40093511 -330.38612 0 73000 -330.38612 -330.38612 0.0065574959 0.0026902473 0.020602546 -0.0036203056 -330.38612 0 73100 -330.38612 -330.38612 -0.00022603178 -0.001255299 6.9301242e-05 0.00050790246 -330.38612 0 73200 -330.38612 -330.38612 -3.8376597e-05 -9.70032e-05 -2.9184557e-05 1.1057967e-05 -330.38612 0 73300 -330.38612 -330.38612 -6.845504e-08 -3.7743601e-08 -4.8793702e-08 -1.1882782e-07 -330.38612 0 73319 -330.38612 -330.38612 3.6585242e-07 4.7899356e-07 2.80279e-07 3.382847e-07 -330.38612 0 Loop time of 0.579445 on 1 procs for 674 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 = -330.38610147 -330.38611907 -330.38611907 Force two-norm initial, final = 0.0619984 8.16454e-10 Force max component initial, final = 0.0510838 5.93087e-10 Final line search alpha, max atom move = 1 5.93087e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51766 | 0.51766 | 0.51766 | 0.0 | 89.34 Neigh | 0.003334 | 0.003334 | 0.003334 | 0.0 | 0.58 Comm | 0.013586 | 0.013586 | 0.013586 | 0.0 | 2.34 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.10 Other | | 0.04416 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 73319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73319 -330.38135 -330.38135 17.0082 -10.392376 21.538839 39.878136 -330.38135 0 73400 -330.38136 -330.38136 -0.75849596 -1.1584698 -1.0538522 -0.063165815 -330.38136 0 73500 -330.38136 -330.38136 0.016091905 0.24032548 0.0081762597 -0.20022602 -330.38136 0 73600 -330.38136 -330.38136 0.0025167343 0.06396091 0.077449619 -0.13386033 -330.38136 0 73700 -330.38136 -330.38136 -0.014476191 -0.025140317 0.043929551 -0.062217808 -330.38136 0 73800 -330.38136 -330.38136 -0.00062820845 -0.0012364364 -0.0019327579 0.001284569 -330.38136 0 73885 -330.38136 -330.38136 0.00020417843 0.00014675181 0.00024744176 0.00021834173 -330.38136 0 Loop time of 0.458641 on 1 procs for 566 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 = -330.381345153 -330.381361586 -330.381361586 Force two-norm initial, final = 0.0592761 4.4747e-07 Force max component initial, final = 0.0493759 3.06377e-07 Final line search alpha, max atom move = 1 3.06377e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39447 | 0.39447 | 0.39447 | 0.0 | 86.01 Neigh | 0.0045626 | 0.0045626 | 0.0045626 | 0.0 | 0.99 Comm | 0.01253 | 0.01253 | 0.01253 | 0.0 | 2.73 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.11 Other | | 0.0465 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 73885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73885 -330.37678 -330.37678 16.922016 -8.1521939 20.517871 38.40037 -330.37678 0 73900 -330.3768 -330.3768 -11.845325 -5.4662054 -15.799516 -14.270254 -330.3768 0 74000 -330.3768 -330.3768 0.1152624 0.1358431 0.034829631 0.17511446 -330.3768 0 74100 -330.3768 -330.3768 0.1051327 0.0035579254 0.15694868 0.1548915 -330.3768 0 74200 -330.3768 -330.3768 0.055806856 -0.043338362 0.10297762 0.10778131 -330.3768 0 74209 -330.3768 -330.3768 -0.021873777 -0.036321373 0.007673564 -0.03697352 -330.3768 0 Loop time of 0.317665 on 1 procs for 324 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 = -330.376783153 -330.376798393 -330.376798393 Force two-norm initial, final = 0.0565131 7.90984e-05 Force max component initial, final = 0.0475469 4.57798e-05 Final line search alpha, max atom move = 1 4.57798e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28534 | 0.28534 | 0.28534 | 0.0 | 89.83 Neigh | 0.0029635 | 0.0029635 | 0.0029635 | 0.0 | 0.93 Comm | 0.0067453 | 0.0067453 | 0.0067453 | 0.0 | 2.12 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.10 Other | | 0.02224 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 9 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 : 74209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74209 -330.37243 -330.37243 16.765857 -5.9730577 19.483359 36.78727 -330.37243 0 74300 -330.37244 -330.37244 0.69954312 -0.040261118 1.4502826 0.68860791 -330.37244 0 74400 -330.37244 -330.37244 0.11772871 0.29407198 0.19849317 -0.13937903 -330.37244 0 74500 -330.37244 -330.37244 0.028692589 0.054752172 -0.016108729 0.047434325 -330.37244 0 74599 -330.37244 -330.37244 0.000811259 0.0044775985 -0.0026787102 0.00063488875 -330.37244 0 Loop time of 0.28952 on 1 procs for 390 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372429927 -330.372443957 -330.372443957 Force two-norm initial, final = 0.0537013 9.77233e-06 Force max component initial, final = 0.0455503 5.54436e-06 Final line search alpha, max atom move = 1 5.54436e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25192 | 0.25192 | 0.25192 | 0.0 | 87.01 Neigh | 0.0026422 | 0.0026422 | 0.0026422 | 0.0 | 0.91 Comm | 0.0081832 | 0.0081832 | 0.0081832 | 0.0 | 2.83 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.13 Other | | 0.02635 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 74599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74599 -330.3683 -330.3683 16.584602 -3.7994473 18.407477 35.145777 -330.3683 0 74600 -330.3683 -330.3683 -11.479372 -22.651593 -9.4307755 -2.3557493 -330.3683 0 74700 -330.36831 -330.36831 -0.14579882 -0.18599528 -0.17577998 -0.075621193 -330.36831 0 74800 -330.36831 -330.36831 -0.099885026 -0.084119126 -0.051596639 -0.16393931 -330.36831 0 74900 -330.36831 -330.36831 -0.073714491 -0.060255454 -0.10236232 -0.058525695 -330.36831 0 75000 -330.36831 -330.36831 0.0039134658 0.00050708882 -0.011599999 0.022833308 -330.36831 0 75100 -330.36831 -330.36831 5.0975247e-06 4.9392085e-05 -3.2781014e-05 -1.3184973e-06 -330.36831 0 75200 -330.36831 -330.36831 1.2657532e-06 1.2412106e-06 9.1482452e-07 1.6412243e-06 -330.36831 0 75290 -330.36831 -330.36831 7.7403836e-10 1.3143312e-09 -2.1983132e-09 3.2060971e-09 -330.36831 0 Loop time of 0.546397 on 1 procs for 691 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 = -330.368299248 -330.368312041 -330.368312041 Force two-norm initial, final = 0.0509241 5.73557e-12 Force max component initial, final = 0.0435185 3.96986e-12 Final line search alpha, max atom move = 1 3.96986e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48008 | 0.48008 | 0.48008 | 0.0 | 87.86 Neigh | 0.0034938 | 0.0034938 | 0.0034938 | 0.0 | 0.64 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 2.67 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.12 Other | | 0.04742 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 75290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75290 -330.3644 -330.3644 16.293257 -1.8018172 17.319403 33.362185 -330.3644 0 75300 -330.36441 -330.36441 -1.1768882 -0.81572171 -1.2209688 -1.493974 -330.36441 0 75400 -330.36442 -330.36442 -0.12483041 0.31681577 -0.37746735 -0.31383966 -330.36442 0 75500 -330.36442 -330.36442 0.53961685 0.39253146 0.61822066 0.60809844 -330.36442 0 75600 -330.36442 -330.36442 0.0056219131 0.0062757629 0.019856462 -0.0092664857 -330.36442 0 75627 -330.36442 -330.36442 0.0018160437 0.0014641785 -0.0014322525 0.005416205 -330.36442 0 Loop time of 0.267365 on 1 procs for 337 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 = -330.364404048 -330.364415615 -330.364415615 Force two-norm initial, final = 0.0481107 1.22063e-05 Force max component initial, final = 0.0413107 6.70658e-06 Final line search alpha, max atom move = 1 6.70658e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23177 | 0.23177 | 0.23177 | 0.0 | 86.69 Neigh | 0.0026522 | 0.0026522 | 0.0026522 | 0.0 | 0.99 Comm | 0.0075161 | 0.0075161 | 0.0075161 | 0.0 | 2.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.12 Other | | 0.02504 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 75627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75627 -330.36076 -330.36076 15.900111 0.023441723 16.199912 31.476981 -330.36076 0 75700 -330.36077 -330.36077 0.086382508 0.10028561 0.11600075 0.042861154 -330.36077 0 75800 -330.36077 -330.36077 -0.024221712 -0.017210875 -0.0254957 -0.02995856 -330.36077 0 75900 -330.36077 -330.36077 0.0005248704 0.00048636779 -0.00020298063 0.001291224 -330.36077 0 76000 -330.36077 -330.36077 5.9757229e-07 -0.00012964755 -7.8849134e-05 0.0002102894 -330.36077 0 76100 -330.36077 -330.36077 -2.7348131e-09 4.4214593e-08 -2.6734543e-09 -4.9745578e-08 -330.36077 0 76120 -330.36077 -330.36077 -2.0265134e-08 -1.6904418e-08 -2.0069753e-08 -2.3821232e-08 -330.36077 0 Loop time of 0.404983 on 1 procs for 493 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 = -330.360756399 -330.360766727 -330.360766727 Force two-norm initial, final = 0.0452757 4.45543e-11 Force max component initial, final = 0.0389769 2.9497e-11 Final line search alpha, max atom move = 1 2.9497e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34242 | 0.34242 | 0.34242 | 0.0 | 84.55 Neigh | 0.0044167 | 0.0044167 | 0.0044167 | 0.0 | 1.09 Comm | 0.010599 | 0.010599 | 0.010599 | 0.0 | 2.62 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.012624 | 0.012624 | 0.012624 | 0.0 | 3.12 Other | | 0.03484 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 10 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 : 76120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76120 -330.35737 -330.35737 15.383107 1.623312 15.054615 29.471393 -330.35737 0 76200 -330.35738 -330.35738 -0.09952288 -0.4774184 -0.69966307 0.87851283 -330.35738 0 76300 -330.35738 -330.35738 -0.11698109 -0.31792661 0.12931727 -0.16233392 -330.35738 0 76400 -330.35738 -330.35738 -0.031101137 0.052150125 -0.0866959 -0.058757637 -330.35738 0 76459 -330.35738 -330.35738 -0.030206401 -0.056906508 0.0064573206 -0.040170015 -330.35738 0 Loop time of 0.245075 on 1 procs for 339 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35736728 -330.357376391 -330.357376391 Force two-norm initial, final = 0.0423887 9.54638e-05 Force max component initial, final = 0.0364941 7.04679e-05 Final line search alpha, max atom move = 1 7.04679e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2133 | 0.2133 | 0.2133 | 0.0 | 87.03 Neigh | 0.0029285 | 0.0029285 | 0.0029285 | 0.0 | 1.19 Comm | 0.0068693 | 0.0068693 | 0.0068693 | 0.0 | 2.80 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.11 Other | | 0.02165 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76459 -330.35425 -330.35425 14.703921 2.9070188 13.883571 27.321174 -330.35425 0 76500 -330.35425 -330.35425 1.1234625 0.027057207 2.8163028 0.52702754 -330.35425 0 76600 -330.35425 -330.35425 0.049397506 0.070643754 0.005666673 0.071882092 -330.35425 0 76700 -330.35425 -330.35425 0.12241624 -0.014189419 0.12341871 0.25801944 -330.35425 0 76800 -330.35425 -330.35425 0.027714714 0.01232792 0.069431592 0.0013846313 -330.35425 0 76895 -330.35425 -330.35425 -0.00015977878 -0.00033504262 -2.7581433e-05 -0.00011671229 -330.35425 0 Loop time of 0.34552 on 1 procs for 436 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 = -330.354246584 -330.354254493 -330.354254493 Force two-norm initial, final = 0.0393925 1.27541e-06 Force max component initial, final = 0.033832 4.14892e-07 Final line search alpha, max atom move = 1 4.14892e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30463 | 0.30463 | 0.30463 | 0.0 | 88.16 Neigh | 0.0027812 | 0.0027812 | 0.0027812 | 0.0 | 0.80 Comm | 0.0089445 | 0.0089445 | 0.0089445 | 0.0 | 2.59 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.11 Other | | 0.02872 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 76895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76895 -330.3514 -330.3514 13.939539 4.0101169 12.66854 25.139961 -330.3514 0 76900 -330.35141 -330.35141 -25.597796 -23.466606 -24.445109 -28.881673 -330.35141 0 77000 -330.35141 -330.35141 0.21667714 0.39510166 0.0035743128 0.25135544 -330.35141 0 77100 -330.35141 -330.35141 0.012429678 0.014598462 0.011900499 0.010790072 -330.35141 0 77200 -330.35141 -330.35141 0.010157181 0.00069530037 0.018403504 0.011372739 -330.35141 0 77300 -330.35141 -330.35141 4.5579515e-07 1.0161562e-06 7.7665202e-07 -4.2542276e-07 -330.35141 0 77387 -330.35141 -330.35141 -1.3925227e-07 -9.5883506e-08 -7.6210548e-08 -2.4566275e-07 -330.35141 0 Loop time of 0.48981 on 1 procs for 492 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 = -330.351402988 -330.351409726 -330.351409726 Force two-norm initial, final = 0.0363869 3.41135e-10 Force max component initial, final = 0.0311314 3.0421e-10 Final line search alpha, max atom move = 1 3.0421e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40548 | 0.40548 | 0.40548 | 0.0 | 82.78 Neigh | 0.0054276 | 0.0054276 | 0.0054276 | 0.0 | 1.11 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 5.56 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.10 Other | | 0.05111 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 77387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77387 -330.34884 -330.34884 12.994326 4.7428009 11.428394 22.811782 -330.34884 0 77400 -330.34885 -330.34885 0.04466737 0.53864599 -0.2994848 -0.10515908 -330.34885 0 77500 -330.34885 -330.34885 0.021143145 0.27356685 0.10289852 -0.31303593 -330.34885 0 77600 -330.34885 -330.34885 0.37477227 0.37202886 0.33219584 0.4200921 -330.34885 0 77700 -330.34885 -330.34885 -0.042828522 -0.11216587 -0.10552302 0.089203327 -330.34885 0 77797 -330.34885 -330.34885 -0.00013939612 0.0020575591 0.0014169572 -0.0038927047 -330.34885 0 Loop time of 0.308173 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348843953 -330.348849568 -330.348849568 Force two-norm initial, final = 0.0332091 8.59524e-06 Force max component initial, final = 0.0282488 4.82049e-06 Final line search alpha, max atom move = 1 4.82049e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26611 | 0.26611 | 0.26611 | 0.0 | 86.35 Neigh | 0.005033 | 0.005033 | 0.005033 | 0.0 | 1.63 Comm | 0.0087333 | 0.0087333 | 0.0087333 | 0.0 | 2.83 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.12 Other | | 0.02787 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 77797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77797 -330.34658 -330.34658 11.895512 5.1518184 10.158885 20.375832 -330.34658 0 77800 -330.34658 -330.34658 15.036557 15.979428 12.927691 16.202552 -330.34658 0 77900 -330.34658 -330.34658 -0.025850509 -0.028439562 -0.025636467 -0.023475497 -330.34658 0 78000 -330.34658 -330.34658 -6.9589916e-05 0.0002649344 0.00078544629 -0.0012591504 -330.34658 0 78100 -330.34658 -330.34658 -3.3785711e-05 -3.6574444e-05 -3.2563879e-05 -3.221881e-05 -330.34658 0 78200 -330.34658 -330.34658 -4.8144039e-07 -4.811895e-07 -4.5869268e-07 -5.0443897e-07 -330.34658 0 78300 -330.34658 -330.34658 -1.1550876e-09 -2.5109068e-08 4.8601403e-08 -2.6957598e-08 -330.34658 0 78346 -330.34658 -330.34658 -1.8825336e-09 -2.8709069e-09 -1.8141852e-09 -9.6250871e-10 -330.34658 0 Loop time of 0.450402 on 1 procs for 549 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 = -330.346575739 -330.346580293 -330.346580293 Force two-norm initial, final = 0.0298736 4.5885e-12 Force max component initial, final = 0.0252325 3.55524e-12 Final line search alpha, max atom move = 1 3.55524e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38937 | 0.38937 | 0.38937 | 0.0 | 86.45 Neigh | 0.0046203 | 0.0046203 | 0.0046203 | 0.0 | 1.03 Comm | 0.013092 | 0.013092 | 0.013092 | 0.0 | 2.91 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.12 Other | | 0.04268 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 78346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78346 -330.3446 -330.3446 10.647203 5.2331173 8.8571726 17.851319 -330.3446 0 78400 -330.34461 -330.34461 -1.5096345 0.34862764 -2.1612442 -2.716287 -330.34461 0 78500 -330.34461 -330.34461 -0.1581676 -0.37822766 -0.0056416669 -0.090633473 -330.34461 0 78600 -330.34461 -330.34461 -0.028564558 -0.029735691 -0.060610834 0.0046528512 -330.34461 0 78700 -330.34461 -330.34461 -6.3596462e-05 -6.2627551e-05 -6.3526503e-05 -6.4635333e-05 -330.34461 0 78800 -330.34461 -330.34461 -9.6229511e-07 -5.7953489e-07 -1.2400568e-06 -1.0672936e-06 -330.34461 0 78899 -330.34461 -330.34461 -5.9224007e-10 9.1668141e-12 -2.0782613e-09 2.923743e-10 -330.34461 0 Loop time of 0.405296 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344603453 -330.344607027 -330.344607027 Force two-norm initial, final = 0.0263734 2.97954e-12 Force max component initial, final = 0.0221065 2.57369e-12 Final line search alpha, max atom move = 1 2.57369e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35273 | 0.35273 | 0.35273 | 0.0 | 87.03 Neigh | 0.0032911 | 0.0032911 | 0.0032911 | 0.0 | 0.81 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 2.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.11 Other | | 0.03728 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 78899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78899 -330.34293 -330.34293 9.2576822 5.007725 7.5297362 15.235585 -330.34293 0 78900 -330.34293 -330.34293 -2.5357716 -5.2074271 -3.5585614 1.1586737 -330.34293 0 79000 -330.34293 -330.34293 0.031644573 -0.011582029 0.1036125 0.00290325 -330.34293 0 79100 -330.34293 -330.34293 0.010370517 0.016505656 0.0088634541 0.0057424409 -330.34293 0 79200 -330.34293 -330.34293 0.0013083154 0.0011736813 0.0016209805 0.0011302844 -330.34293 0 79300 -330.34293 -330.34293 2.7701142e-05 0.00055869555 -0.00055793813 8.2346006e-05 -330.34293 0 79400 -330.34293 -330.34293 2.4502867e-07 7.9984489e-09 2.8440591e-07 4.4268164e-07 -330.34293 0 79428 -330.34293 -330.34293 1.3672003e-08 2.8782767e-08 3.4909634e-08 -2.2676391e-08 -330.34293 0 Loop time of 0.395098 on 1 procs for 529 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 = -330.342931148 -330.34293384 -330.34293384 Force two-norm initial, final = 0.0226918 6.31868e-11 Force max component initial, final = 0.0188675 4.3232e-11 Final line search alpha, max atom move = 1 4.3232e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34442 | 0.34442 | 0.34442 | 0.0 | 87.17 Neigh | 0.0029874 | 0.0029874 | 0.0029874 | 0.0 | 0.76 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 2.82 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.12 Other | | 0.03597 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79428 -330.34156 -330.34156 7.7410636 4.500284 6.1784672 12.544439 -330.34156 0 79500 -330.34156 -330.34156 0.38520063 0.3998746 -0.22695214 0.98267942 -330.34156 0 79600 -330.34156 -330.34156 0.21455079 -0.26374926 0.45338352 0.45401812 -330.34156 0 79700 -330.34156 -330.34156 0.10723195 -0.011079305 0.32596344 0.006811707 -330.34156 0 79800 -330.34156 -330.34156 0.00042589294 0.0085116207 0.010340061 -0.017574003 -330.34156 0 79900 -330.34156 -330.34156 -0.00025047487 -0.00026996682 -0.00024391076 -0.00023754703 -330.34156 0 79966 -330.34156 -330.34156 -1.2678978e-07 -6.6632576e-06 8.1616817e-06 -1.8787934e-06 -330.34156 0 Loop time of 0.414586 on 1 procs for 538 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 = -330.341561931 -330.341563857 -330.341563857 Force two-norm initial, final = 0.0188388 1.35292e-08 Force max component initial, final = 0.015535 1.01075e-08 Final line search alpha, max atom move = 1 1.01075e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3614 | 0.3614 | 0.3614 | 0.0 | 87.17 Neigh | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.52 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 2.84 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.03868 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79966 -330.3405 -330.3405 6.1152753 3.7476119 4.8070823 9.7911318 -330.3405 0 80000 -330.3405 -330.3405 0.12249498 -0.45502706 0.69673578 0.12577623 -330.3405 0 80100 -330.3405 -330.3405 -0.019835918 -0.006575699 -0.042010973 -0.010921083 -330.3405 0 80200 -330.3405 -330.3405 -0.00046486506 0.0017302416 -0.0004944762 -0.0026303606 -330.3405 0 80300 -330.3405 -330.3405 -0.0059221855 -0.0076799696 -0.0051227164 -0.0049638705 -330.3405 0 80352 -330.3405 -330.3405 -9.6483817e-07 -0.00017401482 0.00017567382 -4.5535165e-06 -330.3405 0 Loop time of 0.381226 on 1 procs for 386 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 = -330.340498096 -330.340499389 -330.340499389 Force two-norm initial, final = 0.0148349 3.72222e-07 Force max component initial, final = 0.0121254 2.17557e-07 Final line search alpha, max atom move = 1 2.17557e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33237 | 0.33237 | 0.33237 | 0.0 | 87.18 Neigh | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.37 Comm | 0.0080993 | 0.0080993 | 0.0080993 | 0.0 | 2.12 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.08 Other | | 0.03897 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 80352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80352 -330.33974 -330.33974 4.4012609 2.7954472 3.4198678 6.9884677 -330.33974 0 80400 -330.33974 -330.33974 -0.0084571706 0.19532494 -0.18278447 -0.037911987 -330.33974 0 80472 -330.33974 -330.33974 -0.058488045 -0.08439292 -0.011927556 -0.079143661 -330.33974 0 Loop time of 0.181345 on 1 procs for 120 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339741253 -330.339742059 -330.339742059 Force two-norm initial, final = 0.0107168 0.000152934 Force max component initial, final = 0.0086546 0.000104513 Final line search alpha, max atom move = 1 0.000104513 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16772 | 0.16772 | 0.16772 | 0.0 | 92.48 Neigh | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.72 Comm | 0.0028188 | 0.0028188 | 0.0028188 | 0.0 | 1.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.06 Other | | 0.009366 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 80472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80472 -330.33929 -330.33929 2.5633082 1.611419 2.0093025 4.069203 -330.33929 0 80500 -330.33929 -330.33929 0.025858104 -0.075698621 0.044854379 0.10841855 -330.33929 0 80600 -330.33929 -330.33929 0.13923706 0.15320974 0.14601752 0.11848392 -330.33929 0 80700 -330.33929 -330.33929 0.019113351 0.15674664 -0.098703993 -0.00070259101 -330.33929 0 80800 -330.33929 -330.33929 0.0009216125 -0.0016952771 0.0027215444 0.0017385702 -330.33929 0 80900 -330.33929 -330.33929 0.00020704292 0.00015033583 0.00019870104 0.0002720919 -330.33929 0 81000 -330.33929 -330.33929 -2.7711152e-06 -1.7354783e-06 -1.9502742e-06 -4.6275931e-06 -330.33929 0 81056 -330.33929 -330.33929 -2.5128003e-08 -1.524396e-08 -3.2959772e-08 -2.7180278e-08 -330.33929 0 Loop time of 0.469584 on 1 procs for 584 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339292429 -330.339292921 -330.339292921 Force two-norm initial, final = 0.00645085 7.71881e-11 Force max component initial, final = 0.00503937 4.08181e-11 Final line search alpha, max atom move = 1 4.08181e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40743 | 0.40743 | 0.40743 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012182 | 0.012182 | 0.012182 | 0.0 | 2.59 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.11 Other | | 0.04933 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81056 -330.33915 -330.33915 0.80197582 0.50524629 0.61592863 1.2847525 -330.33915 0 81100 -330.33915 -330.33915 -0.019617239 -0.012182002 0.056859095 -0.10352881 -330.33915 0 81200 -330.33915 -330.33915 -0.0059157343 0.049432554 -0.045755125 -0.021424632 -330.33915 0 81297 -330.33915 -330.33915 0.013853466 0.010013873 0.0065547006 0.024991823 -330.33915 0 Loop time of 0.176661 on 1 procs for 241 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339152227 -330.339152546 -330.339152546 Force two-norm initial, final = 0.00273524 4.39349e-05 Force max component initial, final = 0.00159106 3.09504e-05 Final line search alpha, max atom move = 1 3.09504e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15505 | 0.15505 | 0.15505 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049996 | 0.0049996 | 0.0049996 | 0.0 | 2.83 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.02 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.13 Other | | 0.01635 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81297 -330.33932 -330.33932 -1.0144099 -0.70235611 -0.78352285 -1.5573509 -330.33932 0 81300 -330.33932 -330.33932 3.7092908 2.6793341 3.3891396 5.0593989 -330.33932 0 81400 -330.33932 -330.33932 -0.0094592544 -0.13640579 -0.1357292 0.24375723 -330.33932 0 81500 -330.33932 -330.33932 -0.027812371 -0.044743489 -0.040991039 0.0022974141 -330.33932 0 81600 -330.33932 -330.33932 -0.034448181 -0.031390455 -0.031532747 -0.040421341 -330.33932 0 81700 -330.33932 -330.33932 -1.3699829e-07 9.9023768e-06 7.2473238e-06 -1.7560695e-05 -330.33932 0 81800 -330.33932 -330.33932 -4.1773967e-09 -6.9805925e-09 -5.2255466e-10 -5.029043e-09 -330.33932 0 81805 -330.33932 -330.33932 -5.5435433e-09 -1.8390749e-08 -7.2019343e-09 8.9620537e-09 -330.33932 0 Loop time of 0.363816 on 1 procs for 508 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 = -330.339320766 -330.339321097 -330.339321097 Force two-norm initial, final = 0.00308995 3.66348e-11 Force max component initial, final = 0.00192866 2.27755e-11 Final line search alpha, max atom move = 1 2.27755e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32015 | 0.32015 | 0.32015 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010173 | 0.010173 | 0.010173 | 0.0 | 2.80 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.12 Other | | 0.03298 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81805 -330.3398 -330.3398 -2.8401963 -1.893921 -2.1916232 -4.4350447 -330.3398 0 81900 -330.3398 -330.3398 0.38143539 0.33972271 0.39332365 0.4112598 -330.3398 0 82000 -330.3398 -330.3398 -0.0023851015 -0.002106394 -0.0037252101 -0.0013237005 -330.3398 0 82100 -330.3398 -330.3398 -1.8392952e-05 -0.00011299398 0.00020358223 -0.00014576711 -330.3398 0 82200 -330.3398 -330.3398 -4.1142736e-05 -4.0453958e-05 -4.0568165e-05 -4.2406086e-05 -330.3398 0 82234 -330.3398 -330.3398 1.0722e-07 1.4945219e-07 1.651432e-07 7.0645959e-09 -330.3398 0 Loop time of 0.487168 on 1 procs for 429 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 = -330.339797828 -330.339798339 -330.339798339 Force two-norm initial, final = 0.00702687 2.80426e-10 Force max component initial, final = 0.00549245 2.04516e-10 Final line search alpha, max atom move = 1 2.04516e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44876 | 0.44876 | 0.44876 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088041 | 0.0088041 | 0.0088041 | 0.0 | 1.81 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.08 Other | | 0.02917 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82234 -330.34058 -330.34058 -4.6063002 -2.978789 -3.5833924 -7.2567191 -330.34058 0 82300 -330.34058 -330.34058 0.14506087 -0.44763021 0.48630674 0.39650607 -330.34058 0 82400 -330.34058 -330.34058 0.10348362 -0.0019261344 0.080915304 0.23146169 -330.34058 0 82500 -330.34058 -330.34058 0.074811622 0.10803873 0.028629153 0.087766979 -330.34058 0 82600 -330.34058 -330.34058 0.021535575 0.021838424 0.021622172 0.021146128 -330.34058 0 82645 -330.34058 -330.34058 -4.8100829e-05 -0.00029893518 0.00028454059 -0.0001299079 -330.34058 0 Loop time of 0.516837 on 1 procs for 411 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 = -330.34058276 -330.340583616 -330.340583616 Force two-norm initial, final = 0.0111663 5.40762e-07 Force max component initial, final = 0.00898684 3.70205e-07 Final line search alpha, max atom move = 1 3.70205e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39844 | 0.39844 | 0.39844 | 0.0 | 77.09 Neigh | 0.0018833 | 0.0018833 | 0.0018833 | 0.0 | 0.36 Comm | 0.0089896 | 0.0089896 | 0.0089896 | 0.0 | 1.74 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.07 Other | | 0.1071 | | | 20.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 82645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82645 -330.34167 -330.34167 -6.2983329 -3.9066982 -4.9598196 -10.028481 -330.34167 0 82700 -330.34168 -330.34168 -0.5096089 -0.30937128 -0.79683577 -0.42261965 -330.34168 0 82800 -330.34168 -330.34168 0.10087239 0.11996091 0.23702145 -0.054365205 -330.34168 0 82900 -330.34168 -330.34168 -0.0019642634 -0.039363304 -0.060298717 0.093769231 -330.34168 0 82984 -330.34168 -330.34168 0.016004785 0.036537948 -0.013024121 0.024500528 -330.34168 0 Loop time of 0.397839 on 1 procs for 339 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 = -330.34167443 -330.341675787 -330.341675787 Force two-norm initial, final = 0.0152382 6.04806e-05 Force max component initial, final = 0.0124194 4.52488e-05 Final line search alpha, max atom move = 1 4.52488e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34835 | 0.34835 | 0.34835 | 0.0 | 87.56 Neigh | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.41 Comm | 0.0073104 | 0.0073104 | 0.0073104 | 0.0 | 1.84 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.09 Other | | 0.04011 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 82984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82984 -330.34307 -330.34307 -7.8786124 -4.5909425 -6.3304423 -12.714452 -330.34307 0 83000 -330.34307 -330.34307 -1.2637903 1.2196282 -3.3887168 -1.6222823 -330.34307 0 83100 -330.34307 -330.34307 0.00096397869 -0.62973984 0.27295559 0.35967619 -330.34307 0 83200 -330.34307 -330.34307 -0.060605235 -0.14924727 0.08345494 -0.11602337 -330.34307 0 83300 -330.34307 -330.34307 -0.048393558 0.029850098 0.0045931897 -0.17962396 -330.34307 0 83400 -330.34307 -330.34307 -1.8871215e-05 -0.00035065811 -9.1535514e-05 0.00038557998 -330.34307 0 83477 -330.34307 -330.34307 0.00010919344 9.508291e-05 0.00020362933 2.8868063e-05 -330.34307 0 Loop time of 0.43525 on 1 procs for 493 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343071117 -330.343073122 -330.343073122 Force two-norm initial, final = 0.019145 3.41977e-07 Force max component initial, final = 0.0157456 2.52173e-07 Final line search alpha, max atom move = 1 2.52173e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38669 | 0.38669 | 0.38669 | 0.0 | 88.84 Neigh | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.31 Comm | 0.010676 | 0.010676 | 0.010676 | 0.0 | 2.45 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.11 Other | | 0.03597 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 83477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83477 -330.34477 -330.34477 -9.3758448 -5.0981542 -7.6515472 -15.377833 -330.34477 0 83500 -330.34477 -330.34477 -0.22364315 -0.57793584 0.16302127 -0.25601486 -330.34477 0 83600 -330.34477 -330.34477 0.09947002 -0.052498656 0.34724444 0.0036642733 -330.34477 0 83700 -330.34477 -330.34477 0.045719885 -0.058028859 0.27167331 -0.0764848 -330.34477 0 83800 -330.34477 -330.34477 0.032245228 0.0049846742 0.10392191 -0.012170897 -330.34477 0 83835 -330.34477 -330.34477 0.002347072 0.044857105 -0.006693348 -0.031122541 -330.34477 0 Loop time of 0.268144 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344770404 -330.344773179 -330.344773179 Force two-norm initial, final = 0.0229498 7.18853e-05 Force max component initial, final = 0.0190438 5.55504e-05 Final line search alpha, max atom move = 1 5.55504e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23401 | 0.23401 | 0.23401 | 0.0 | 87.27 Neigh | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.62 Comm | 0.0076463 | 0.0076463 | 0.0076463 | 0.0 | 2.85 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.11 Other | | 0.02444 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 83835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83835 -330.34677 -330.34677 -10.722543 -5.2384681 -8.9656528 -17.963509 -330.34677 0 83900 -330.34677 -330.34677 -0.24932279 0.35008466 -0.14881083 -0.9492422 -330.34677 0 84000 -330.34677 -330.34677 0.11501758 0.14018372 0.062567705 0.14230132 -330.34677 0 84100 -330.34677 -330.34677 -0.0079080392 -0.077326819 0.050177251 0.0034254509 -330.34677 0 84200 -330.34677 -330.34677 -0.012523229 -0.0235557 0.018725921 -0.032739907 -330.34677 0 84300 -330.34677 -330.34677 1.5395997e-06 -3.4389126e-06 -2.2363804e-06 1.0294092e-05 -330.34677 0 84340 -330.34677 -330.34677 5.0298563e-06 4.9060565e-07 1.1098703e-05 3.50026e-06 -330.34677 0 Loop time of 0.53045 on 1 procs for 505 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 = -330.346769002 -330.34677268 -330.34677268 Force two-norm initial, final = 0.0265629 1.4605e-08 Force max component initial, final = 0.0222457 1.37443e-08 Final line search alpha, max atom move = 1 1.37443e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46625 | 0.46625 | 0.46625 | 0.0 | 87.90 Neigh | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Comm | 0.010901 | 0.010901 | 0.010901 | 0.0 | 2.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.08 Other | | 0.05211 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 84340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84340 -330.34906 -330.34906 -11.929517 -5.1580247 -10.237141 -20.393386 -330.34906 0 84400 -330.34907 -330.34907 -0.037866082 -0.077436894 -0.62692819 0.59076684 -330.34907 0 84500 -330.34907 -330.34907 -0.0059934948 -0.10097425 -0.0051631798 0.088156943 -330.34907 0 84600 -330.34907 -330.34907 -0.0034976911 -0.0027212199 -0.0044143235 -0.00335753 -330.34907 0 84700 -330.34907 -330.34907 6.6322953e-05 0.00096965362 0.00078711323 -0.001557798 -330.34907 0 84800 -330.34907 -330.34907 -1.3772031e-07 -1.7802277e-07 -9.8650998e-08 -1.3648717e-07 -330.34907 0 84894 -330.34907 -330.34907 -3.7301268e-09 -5.3834267e-09 -3.1078073e-09 -2.6991462e-09 -330.34907 0 Loop time of 0.421991 on 1 procs for 554 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349062744 -330.349067381 -330.349067381 Force two-norm initial, final = 0.0299446 9.69264e-12 Force max component initial, final = 0.0252545 6.66661e-12 Final line search alpha, max atom move = 1 6.66661e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36878 | 0.36878 | 0.36878 | 0.0 | 87.39 Neigh | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.31 Comm | 0.011885 | 0.011885 | 0.011885 | 0.0 | 2.82 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.12 Other | | 0.03942 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 84894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84894 -330.35165 -330.35165 -12.981519 -4.7097349 -11.483476 -22.751345 -330.35165 0 84900 -330.35165 -330.35165 -9.4601833 -11.412346 -2.9391718 -14.029032 -330.35165 0 85000 -330.35165 -330.35165 -0.058471708 -0.29446946 -0.12176117 0.2408155 -330.35165 0 85100 -330.35165 -330.35165 -0.23097898 -0.11921589 -0.17786749 -0.39585356 -330.35165 0 85200 -330.35165 -330.35165 -0.032585941 -0.020994308 -0.012176523 -0.064586993 -330.35165 0 85300 -330.35165 -330.35165 -0.00045673807 -0.0010149318 0.00067344509 -0.0010287275 -330.35165 0 85390 -330.35165 -330.35165 -1.6745425e-05 -4.452361e-05 -1.9051907e-05 1.3339242e-05 -330.35165 0 Loop time of 0.356947 on 1 procs for 496 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351646274 -330.351651964 -330.351651964 Force two-norm initial, final = 0.0331716 7.78585e-08 Force max component initial, final = 0.0281742 5.51354e-08 Final line search alpha, max atom move = 1 5.51354e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31117 | 0.31117 | 0.31117 | 0.0 | 87.18 Neigh | 0.0030503 | 0.0030503 | 0.0030503 | 0.0 | 0.85 Comm | 0.009954 | 0.009954 | 0.009954 | 0.0 | 2.79 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.13 Other | | 0.03221 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 85390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85390 -330.35451 -330.35451 -13.877699 -3.9367472 -12.69712 -24.999229 -330.35451 0 85400 -330.35452 -330.35452 2.5245929 0.7177301 3.6699714 3.1860772 -330.35452 0 85500 -330.35452 -330.35452 0.10711433 0.19290338 0.020422424 0.1080172 -330.35452 0 85600 -330.35452 -330.35452 0.023304175 -0.0081166114 0.045700775 0.032328362 -330.35452 0 85606 -330.35452 -330.35452 0.022010331 0.048754379 -0.017468484 0.034745099 -330.35452 0 Loop time of 0.17039 on 1 procs for 216 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 = -330.35451315 -330.354519949 -330.354519949 Force two-norm initial, final = 0.0362391 7.94813e-05 Force max component initial, final = 0.0309575 6.03736e-05 Final line search alpha, max atom move = 1 6.03736e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1457 | 0.1457 | 0.1457 | 0.0 | 85.51 Neigh | 0.003721 | 0.003721 | 0.003721 | 0.0 | 2.18 Comm | 0.0049086 | 0.0049086 | 0.0049086 | 0.0 | 2.88 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.11 Other | | 0.01582 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 85606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85606 -330.35766 -330.35766 -14.599534 -2.8033204 -13.895168 -27.100114 -330.35766 0 85700 -330.35766 -330.35766 -0.42633721 -0.67537552 -0.32225069 -0.28138543 -330.35766 0 85800 -330.35766 -330.35766 -0.17450198 -0.11454118 -0.50765122 0.098686459 -330.35766 0 85900 -330.35766 -330.35766 -0.25126978 -0.2811975 -0.27767921 -0.19493264 -330.35766 0 86000 -330.35766 -330.35766 -0.00036697321 0.0046879806 -0.0001457296 -0.0056431706 -330.35766 0 86004 -330.35766 -330.35766 -0.029090006 -0.040921027 -0.022306823 -0.024042167 -330.35766 0 Loop time of 0.413432 on 1 procs for 398 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357655708 -330.357663647 -330.357663647 Force two-norm initial, final = 0.0391437 6.51789e-05 Force max component initial, final = 0.0335587 5.06726e-05 Final line search alpha, max atom move = 1 5.06726e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36334 | 0.36334 | 0.36334 | 0.0 | 87.88 Neigh | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 0.48 Comm | 0.0083411 | 0.0083411 | 0.0083411 | 0.0 | 2.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.09 Other | | 0.03932 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86004 -330.36107 -330.36107 -15.248906 -1.5192382 -15.047739 -29.179741 -330.36107 0 86100 -330.36107 -330.36107 0.018923388 0.11682929 0.1756105 -0.23566963 -330.36107 0 86200 -330.36107 -330.36107 -0.00058331863 -0.0039478807 0.0059251375 -0.0037272127 -330.36107 0 86300 -330.36107 -330.36107 0.00039174062 0.0008331514 0.00032602894 1.6041498e-05 -330.36107 0 86400 -330.36107 -330.36107 -0.00011137965 -0.00011383092 -0.00010789602 -0.00011241201 -330.36107 0 86478 -330.36107 -330.36107 -5.0255898e-08 1.0854271e-07 -3.6241867e-07 1.0310826e-07 -330.36107 0 Loop time of 0.371561 on 1 procs for 474 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 = -330.361065018 -330.361074148 -330.361074148 Force two-norm initial, final = 0.0420527 4.88962e-10 Force max component initial, final = 0.0361334 4.48778e-10 Final line search alpha, max atom move = 1 4.48778e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32371 | 0.32371 | 0.32371 | 0.0 | 87.12 Neigh | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.44 Comm | 0.01051 | 0.01051 | 0.01051 | 0.0 | 2.83 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.13 Other | | 0.03515 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86478 -330.36473 -330.36473 -15.684016 0.15270599 -16.142201 -31.062554 -330.36473 0 86500 -330.36474 -330.36474 1.6353477 1.0469289 0.47388753 3.3852265 -330.36474 0 86600 -330.36474 -330.36474 0.18104933 0.24353416 0.10845042 0.19116341 -330.36474 0 86682 -330.36474 -330.36474 -0.00054943244 0.00029985959 -0.0015343795 -0.00041377741 -330.36474 0 Loop time of 0.145678 on 1 procs for 204 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 = -330.364731035 -330.364741359 -330.364741359 Force two-norm initial, final = 0.0447817 2.15946e-06 Force max component initial, final = 0.0384643 1.89998e-06 Final line search alpha, max atom move = 1 1.89998e-06 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12768 | 0.12768 | 0.12768 | 0.0 | 87.64 Neigh | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.45 Comm | 0.0040538 | 0.0040538 | 0.0040538 | 0.0 | 2.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.12 Other | | 0.01309 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 86682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86682 -330.36864 -330.36864 -16.029708 2.0001305 -17.23068 -32.858574 -330.36864 0 86700 -330.36865 -330.36865 3.3814978 1.383018 3.6771055 5.0843698 -330.36865 0 86800 -330.36865 -330.36865 0.15985095 0.22375671 -0.2997567 0.55555284 -330.36865 0 86900 -330.36865 -330.36865 0.026894233 0.013352341 0.051798575 0.015531782 -330.36865 0 87000 -330.36865 -330.36865 0.0049978071 0.01255302 -0.0056095273 0.0080499287 -330.36865 0 87100 -330.36865 -330.36865 1.6798023e-05 -0.00088606169 -0.00022480865 0.0011612644 -330.36865 0 87200 -330.36865 -330.36865 -1.8178273e-07 3.9876889e-07 -4.5009318e-07 -4.9402391e-07 -330.36865 0 87300 -330.36865 -330.36865 5.9255893e-08 8.308117e-08 5.0112621e-08 4.457389e-08 -330.36865 0 87322 -330.36865 -330.36865 2.8365673e-09 2.5200939e-08 -1.0631035e-08 -6.0602015e-09 -330.36865 0 Loop time of 0.458587 on 1 procs for 640 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36864254 -330.368654065 -330.368654065 Force two-norm initial, final = 0.04751 3.60301e-11 Force max component initial, final = 0.0406877 3.12048e-11 Final line search alpha, max atom move = 1 3.12048e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40159 | 0.40159 | 0.40159 | 0.0 | 87.57 Neigh | 0.00196 | 0.00196 | 0.00196 | 0.0 | 0.43 Comm | 0.012854 | 0.012854 | 0.012854 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.11 Other | | 0.04153 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 87322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87322 -330.37279 -330.37279 -16.270579 4.0199428 -18.288125 -34.543554 -330.37279 0 87400 -330.3728 -330.3728 0.3475152 0.83132392 -0.77250143 0.98372311 -330.3728 0 87500 -330.3728 -330.3728 -0.072637028 0.0061391864 -0.056083354 -0.16796692 -330.3728 0 87600 -330.3728 -330.3728 -0.0056165126 -0.014899371 0.016631605 -0.018581771 -330.3728 0 87700 -330.3728 -330.3728 0.0018180299 0.0021159984 0.0022103094 0.001127782 -330.3728 0 87800 -330.3728 -330.3728 8.4682344e-07 7.1820359e-07 7.4268639e-07 1.0795803e-06 -330.3728 0 87874 -330.3728 -330.3728 -1.0640527e-08 3.0726305e-08 -2.5550249e-08 -3.7097639e-08 -330.3728 0 Loop time of 0.447188 on 1 procs for 552 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 = -330.372787311 -330.372800032 -330.372800032 Force two-norm initial, final = 0.0502119 6.97409e-11 Force max component initial, final = 0.0427735 4.59363e-11 Final line search alpha, max atom move = 1 4.59363e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39373 | 0.39373 | 0.39373 | 0.0 | 88.05 Neigh | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.29 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 2.65 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.03971 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87874 -330.37715 -330.37715 -16.426616 6.1653115 -19.32148 -36.12368 -330.37715 0 87900 -330.37716 -330.37716 -0.65768206 -0.65326428 -1.1467182 -0.17306366 -330.37716 0 88000 -330.37717 -330.37717 0.49898394 0.36277313 0.91915557 0.21502311 -330.37717 0 88100 -330.37717 -330.37717 0.52989438 1.0719293 -0.040104926 0.55785878 -330.37717 0 88200 -330.37717 -330.37717 0.19855661 0.012024219 0.30794245 0.27570316 -330.37717 0 88300 -330.37717 -330.37717 -0.13951038 -0.071784791 -0.19026037 -0.15648598 -330.37717 0 88400 -330.37717 -330.37717 -0.0012564323 0.010205105 -0.029734379 0.015759978 -330.37717 0 88480 -330.37717 -330.37717 -0.0035051477 -0.0028101847 -0.0038069007 -0.0038983577 -330.37717 0 Loop time of 0.492203 on 1 procs for 606 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 = -330.377152215 -330.377166121 -330.377166121 Force two-norm initial, final = 0.0529033 9.85633e-06 Force max component initial, final = 0.0447293 4.82709e-06 Final line search alpha, max atom move = 1 4.82709e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43077 | 0.43077 | 0.43077 | 0.0 | 87.52 Neigh | 0.0036592 | 0.0036592 | 0.0036592 | 0.0 | 0.74 Comm | 0.013299 | 0.013299 | 0.013299 | 0.0 | 2.70 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.12 Other | | 0.04381 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 88480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88480 -330.38172 -330.38172 -16.519392 8.3830381 -20.335707 -37.605506 -330.38172 0 88500 -330.38174 -330.38174 5.5956098 15.764231 3.0394319 -2.0168337 -330.38174 0 88600 -330.38174 -330.38174 0.012357316 0.063095481 -0.042712968 0.016689436 -330.38174 0 88700 -330.38174 -330.38174 0.0001411945 0.00041762141 2.7401558e-05 -2.143947e-05 -330.38174 0 88750 -330.38174 -330.38174 0.00061397651 0.00056952897 0.0010808958 0.00019150471 -330.38174 0 Loop time of 0.209207 on 1 procs for 270 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381723337 -330.381738416 -330.381738416 Force two-norm initial, final = 0.0555882 1.70718e-06 Force max component initial, final = 0.0465634 1.33836e-06 Final line search alpha, max atom move = 1 1.33836e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17753 | 0.17753 | 0.17753 | 0.0 | 84.86 Neigh | 0.0062702 | 0.0062702 | 0.0062702 | 0.0 | 3.00 Comm | 0.0060871 | 0.0060871 | 0.0060871 | 0.0 | 2.91 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.11 Other | | 0.01904 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 88750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88750 -330.38649 -330.38649 -16.559419 10.624978 -21.320654 -38.982581 -330.38649 0 88800 -330.3865 -330.3865 0.32375142 -0.18643293 0.20455868 0.95312852 -330.3865 0 88900 -330.3865 -330.3865 -0.10287481 -0.36312889 0.071587423 -0.017082967 -330.3865 0 89000 -330.3865 -330.3865 -0.017054981 0.0017397126 0.018822688 -0.071727342 -330.3865 0 89100 -330.3865 -330.3865 -0.0049866039 0.042105226 -0.045889909 -0.011175129 -330.3865 0 89200 -330.3865 -330.3865 -5.9125762e-05 -0.00073495543 -0.00084591876 0.0014034969 -330.3865 0 89300 -330.3865 -330.3865 -4.2432289e-05 -3.2588744e-05 -5.4757914e-05 -3.9950208e-05 -330.3865 0 89400 -330.3865 -330.3865 -3.3293891e-06 -3.6028949e-06 -3.1428372e-06 -3.2424352e-06 -330.3865 0 89499 -330.3865 -330.3865 1.6788555e-08 1.567409e-08 1.135267e-08 2.3338906e-08 -330.3865 0 Loop time of 0.851314 on 1 procs for 749 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 = -330.386486084 -330.386502308 -330.386502308 Force two-norm initial, final = 0.0582418 4.9546e-11 Force max component initial, final = 0.0482678 2.88982e-11 Final line search alpha, max atom move = 1 2.88982e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76277 | 0.76277 | 0.76277 | 0.0 | 89.60 Neigh | 0.0042222 | 0.0042222 | 0.0042222 | 0.0 | 0.50 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 1.90 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.06733 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 89499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89499 -330.39143 -330.39143 -16.572488 12.842096 -22.292441 -40.26712 -330.39143 0 89500 -330.39143 -330.39143 14.812493 29.657378 10.210805 4.5692954 -330.39143 0 89600 -330.39144 -330.39144 0.62059895 1.3945194 0.64201962 -0.17474216 -330.39144 0 89700 -330.39144 -330.39144 0.21247473 0.35750543 -0.12188743 0.40180619 -330.39144 0 89800 -330.39144 -330.39144 0.24088512 -0.061483326 0.18443265 0.59970602 -330.39144 0 89900 -330.39144 -330.39144 0.017782949 0.012295746 0.0069975723 0.034055529 -330.39144 0 90000 -330.39144 -330.39144 -4.365434e-05 0.00018863489 -0.00040780694 8.8209031e-05 -330.39144 0 90100 -330.39144 -330.39144 -2.7959942e-05 -2.7250976e-05 -2.9830569e-05 -2.6798281e-05 -330.39144 0 90200 -330.39144 -330.39144 1.4306146e-07 3.2829231e-06 -2.2695945e-06 -5.8414423e-07 -330.39144 0 90298 -330.39144 -330.39144 1.7810913e-09 2.5295187e-09 1.594522e-10 2.654303e-09 -330.39144 0 Loop time of 0.658626 on 1 procs for 799 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 = -330.39142525 -330.391442594 -330.391442594 Force two-norm initial, final = 0.0608628 8.25034e-12 Force max component initial, final = 0.0498575 3.28651e-12 Final line search alpha, max atom move = 1 3.28651e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58076 | 0.58076 | 0.58076 | 0.0 | 88.18 Neigh | 0.0022371 | 0.0022371 | 0.0022371 | 0.0 | 0.34 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 2.61 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.11 Other | | 0.05756 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 90298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90298 -330.39653 -330.39653 -16.564397 15.006572 -23.24512 -41.454643 -330.39653 0 90300 -330.39653 -330.39653 -3.9461047 -6.0812327 -6.4348257 0.6777442 -330.39653 0 90400 -330.39654 -330.39654 -0.33561294 -0.32044072 -0.085118131 -0.60127998 -330.39654 0 90500 -330.39654 -330.39654 0.00022879254 0.00037105385 -0.00011462639 0.00042995015 -330.39654 0 90600 -330.39654 -330.39654 -2.3514015e-05 -4.8499607e-06 4.756324e-06 -7.0448408e-05 -330.39654 0 90700 -330.39654 -330.39654 -5.2033545e-06 -4.8979809e-06 -4.9968037e-06 -5.7152789e-06 -330.39654 0 90719 -330.39654 -330.39654 6.1565301e-10 9.5009689e-08 6.9663866e-08 -1.628266e-07 -330.39654 0 Loop time of 0.309946 on 1 procs for 421 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396525148 -330.396543573 -330.396543573 Force two-norm initial, final = 0.0634236 2.61076e-10 Force max component initial, final = 0.051327 2.01606e-10 Final line search alpha, max atom move = 1 2.01606e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26695 | 0.26695 | 0.26695 | 0.0 | 86.13 Neigh | 0.0052729 | 0.0052729 | 0.0052729 | 0.0 | 1.70 Comm | 0.0089893 | 0.0089893 | 0.0089893 | 0.0 | 2.90 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.12 Other | | 0.02825 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 90719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90719 -330.40177 -330.40177 -16.54777 17.081116 -24.180483 -42.543942 -330.40177 0 90800 -330.40179 -330.40179 0.57779722 1.2708098 -0.29180698 0.7543888 -330.40179 0 90900 -330.40179 -330.40179 0.44493109 0.42884203 0.24323705 0.6627142 -330.40179 0 91000 -330.40179 -330.40179 0.1085003 0.051404327 0.083852811 0.19024375 -330.40179 0 91100 -330.40179 -330.40179 -0.035920018 0.12300472 -0.30937186 0.078607081 -330.40179 0 91192 -330.40179 -330.40179 0.002755438 -0.0029453887 0.0031798736 0.0080318292 -330.40179 0 Loop time of 0.412202 on 1 procs for 473 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 = -330.401769659 -330.401789119 -330.401789119 Force two-norm initial, final = 0.0658982 1.2052e-05 Force max component initial, final = 0.0526748 9.94457e-06 Final line search alpha, max atom move = 1 9.94457e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35726 | 0.35726 | 0.35726 | 0.0 | 86.67 Neigh | 0.0052817 | 0.0052817 | 0.0052817 | 0.0 | 1.28 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 3.61 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.11 Other | | 0.03425 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91192 -330.40714 -330.40714 -16.526132 19.038429 -25.09497 -43.521854 -330.40714 0 91200 -330.40716 -330.40716 -16.17912 -13.739688 -12.006969 -22.790702 -330.40716 0 91300 -330.40716 -330.40716 0.13379608 0.073419807 0.091085119 0.2368833 -330.40716 0 91400 -330.40716 -330.40716 0.020336871 -0.0084847156 0.0549181 0.014577228 -330.40716 0 91496 -330.40716 -330.40716 0.015595 0.0039891262 0.030564157 0.012231717 -330.40716 0 Loop time of 0.236694 on 1 procs for 304 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407142243 -330.407162692 -330.407162692 Force two-norm initial, final = 0.0682478 4.2514e-05 Force max component initial, final = 0.0538847 3.78416e-05 Final line search alpha, max atom move = 1 3.78416e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1986 | 0.1986 | 0.1986 | 0.0 | 83.91 Neigh | 0.0096645 | 0.0096645 | 0.0096645 | 0.0 | 4.08 Comm | 0.0070019 | 0.0070019 | 0.0070019 | 0.0 | 2.96 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.12 Other | | 0.0211 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 91496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91496 -330.41263 -330.41263 -16.494833 20.881434 -25.968266 -44.397666 -330.41263 0 91500 -330.41263 -330.41263 -27.67352 -46.537786 -5.3370926 -31.145683 -330.41263 0 91600 -330.41265 -330.41265 2.3613365 1.261344 4.1442406 1.6784249 -330.41265 0 91700 -330.41265 -330.41265 0.15418211 0.70442207 -0.041199791 -0.20067595 -330.41265 0 91800 -330.41265 -330.41265 0.038598516 -0.13079491 -0.0063168812 0.25290734 -330.41265 0 91900 -330.41265 -330.41265 -0.001412076 -0.021249911 -0.0028320345 0.019845717 -330.41265 0 91977 -330.41265 -330.41265 -2.8832103e-05 -0.00011948169 -0.00020143065 0.00023441603 -330.41265 0 Loop time of 0.458681 on 1 procs for 481 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 = -330.412626036 -330.412647372 -330.412647372 Force two-norm initial, final = 0.0704604 4.35274e-07 Force max component initial, final = 0.0549682 2.90232e-07 Final line search alpha, max atom move = 1 2.90232e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39293 | 0.39293 | 0.39293 | 0.0 | 85.67 Neigh | 0.0079868 | 0.0079868 | 0.0079868 | 0.0 | 1.74 Comm | 0.010659 | 0.010659 | 0.010659 | 0.0 | 2.32 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.10 Other | | 0.04654 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91977 -330.4182 -330.4182 -16.488536 22.584788 -26.879675 -45.170722 -330.4182 0 92000 -330.41822 -330.41822 -6.6497572 -6.8110537 -4.6589889 -8.479229 -330.41822 0 92100 -330.41823 -330.41823 -1.5470573 -1.0921129 -2.4191288 -1.1299303 -330.41823 0 92200 -330.41823 -330.41823 0.1020356 -0.034902107 0.00086867888 0.34014022 -330.41823 0 92300 -330.41823 -330.41823 -0.081478126 -0.2677471 0.049254846 -0.025942121 -330.41823 0 92400 -330.41823 -330.41823 -0.005625874 -0.0080145951 -0.006004401 -0.002858626 -330.41823 0 92500 -330.41823 -330.41823 0.00018227933 0.00018644802 0.0001989855 0.00016140448 -330.41823 0 92600 -330.41823 -330.41823 -8.5202876e-09 1.6386928e-07 -7.076705e-07 5.1824035e-07 -330.41823 0 92680 -330.41823 -330.41823 -1.6670922e-09 1.0277688e-09 5.5830173e-10 -6.5873473e-09 -330.41823 0 Loop time of 0.520037 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418203705 -330.418225872 -330.418225872 Force two-norm initial, final = 0.0725561 1.58586e-11 Force max component initial, final = 0.0559244 8.15572e-12 Final line search alpha, max atom move = 1 8.15572e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45051 | 0.45051 | 0.45051 | 0.0 | 86.63 Neigh | 0.006355 | 0.006355 | 0.006355 | 0.0 | 1.22 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 2.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.13 Other | | 0.04755 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92680 -330.42386 -330.42386 -16.460716 24.163525 -27.739228 -45.806444 -330.42386 0 92700 -330.42388 -330.42388 1.046499 -0.63560366 10.941026 -7.165925 -330.42388 0 92800 -330.42388 -330.42388 -0.88733776 -1.0408198 -0.89606354 -0.72512992 -330.42388 0 92900 -330.42388 -330.42388 -0.008788586 -0.22795387 0.41860016 -0.21701204 -330.42388 0 93000 -330.42388 -330.42388 0.075640746 0.32551927 0.18254919 -0.28114623 -330.42388 0 93100 -330.42388 -330.42388 0.00034324071 -0.0018826274 -0.0066356864 0.0095480359 -330.42388 0 93200 -330.42388 -330.42388 -3.9884221e-07 -4.5785935e-06 -1.6960983e-05 2.034305e-05 -330.42388 0 93300 -330.42388 -330.42388 -1.2759637e-08 -2.1411431e-08 -5.2831844e-08 3.5964364e-08 -330.42388 0 93400 -330.42388 -330.42388 -2.1390248e-10 4.7050214e-09 5.0334626e-09 -1.0380191e-08 -330.42388 0 93432 -330.42388 -330.42388 1.2101755e-08 4.7732318e-09 1.2825445e-08 1.8706588e-08 -330.42388 0 Loop time of 0.653038 on 1 procs for 752 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423857643 -330.423880532 -330.423880532 Force two-norm initial, final = 0.0744525 2.89443e-11 Force max component initial, final = 0.0567106 2.31601e-11 Final line search alpha, max atom move = 1 2.31601e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55729 | 0.55729 | 0.55729 | 0.0 | 85.34 Neigh | 0.0092871 | 0.0092871 | 0.0092871 | 0.0 | 1.42 Comm | 0.032186 | 0.032186 | 0.032186 | 0.0 | 4.93 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.11 Other | | 0.05343 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93432 -330.42957 -330.42957 -16.42044 25.617542 -28.575516 -46.303344 -330.42957 0 93500 -330.42959 -330.42959 -2.0482475 -2.4870605 -0.077886657 -3.5797952 -330.42959 0 93600 -330.42959 -330.42959 -0.10095476 -0.1185443 -0.10431324 -0.080006737 -330.42959 0 93700 -330.42959 -330.42959 -0.01021805 -0.009609416 -0.03104506 0.010000327 -330.42959 0 93800 -330.42959 -330.42959 -0.054790631 -0.058989532 -0.051080565 -0.054301795 -330.42959 0 93900 -330.42959 -330.42959 4.9356692e-08 -2.9186442e-07 3.7707286e-07 6.2861636e-08 -330.42959 0 93981 -330.42959 -330.42959 -1.3649378e-08 7.9578124e-09 -5.6665892e-09 -4.3239357e-08 -330.42959 0 Loop time of 0.803534 on 1 procs for 549 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429569796 -330.42959329 -330.42959329 Force two-norm initial, final = 0.0761577 6.62037e-11 Force max component initial, final = 0.0573248 5.35325e-11 Final line search alpha, max atom move = 1 5.35325e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67612 | 0.67612 | 0.67612 | 0.0 | 84.14 Neigh | 0.030105 | 0.030105 | 0.030105 | 0.0 | 3.75 Comm | 0.028264 | 0.028264 | 0.028264 | 0.0 | 3.52 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.06843 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93981 -330.43532 -330.43532 -16.363654 26.951907 -29.387271 -46.655596 -330.43532 0 94000 -330.43534 -330.43534 16.181768 10.061361 8.5397658 29.944178 -330.43534 0 94100 -330.43535 -330.43535 0.36703363 0.74411421 0.18722892 0.16975777 -330.43535 0 94200 -330.43535 -330.43535 0.51446925 0.81737139 0.93308116 -0.20704479 -330.43535 0 94300 -330.43535 -330.43535 0.078515352 0.012806852 0.17397917 0.048760035 -330.43535 0 94400 -330.43535 -330.43535 -0.077291968 -0.050913203 -0.10279908 -0.07816362 -330.43535 0 94410 -330.43535 -330.43535 -9.7432906e-05 -0.0062503362 0.0052473656 0.00071067181 -330.43535 0 Loop time of 0.342434 on 1 procs for 429 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.435321675 -330.435345642 -330.435345642 Force two-norm initial, final = 0.0776646 2.41297e-05 Force max component initial, final = 0.05776 7.73752e-06 Final line search alpha, max atom move = 1 7.73752e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29153 | 0.29153 | 0.29153 | 0.0 | 85.13 Neigh | 0.008111 | 0.008111 | 0.008111 | 0.0 | 2.37 Comm | 0.01005 | 0.01005 | 0.01005 | 0.0 | 2.93 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.12 Other | | 0.03225 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 22 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 : 94410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94410 -330.44109 -330.44109 -16.283973 28.168199 -30.167131 -46.852987 -330.44109 0 94500 -330.44112 -330.44112 -0.5116899 1.3034093 -1.7722261 -1.0662529 -330.44112 0 94600 -330.44112 -330.44112 0.14566437 0.079491696 0.17245384 0.18504758 -330.44112 0 94700 -330.44112 -330.44112 -0.0031715275 0.040633643 0.021409556 -0.071557781 -330.44112 0 94800 -330.44112 -330.44112 -0.00039259777 0.001255005 -0.0025068954 7.4097058e-05 -330.44112 0 94900 -330.44112 -330.44112 -2.0551575e-07 -7.2270128e-07 -5.7951387e-07 6.856679e-07 -330.44112 0 95000 -330.44112 -330.44112 3.0834693e-08 4.6730941e-08 -4.7792167e-09 5.0552355e-08 -330.44112 0 95031 -330.44112 -330.44112 -5.7654677e-09 6.1001532e-09 -1.2623243e-09 -2.2134232e-08 -330.44112 0 Loop time of 0.480056 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 = -330.441094341 -330.441118598 -330.441118598 Force two-norm initial, final = 0.0789554 4.08047e-11 Force max component initial, final = 0.0580034 2.74024e-11 Final line search alpha, max atom move = 1 2.74024e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41286 | 0.41286 | 0.41286 | 0.0 | 86.00 Neigh | 0.0081844 | 0.0081844 | 0.0081844 | 0.0 | 1.70 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 2.91 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.11 Other | | 0.0444 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95031 -330.44687 -330.44687 -16.174815 29.293398 -30.929237 -46.888605 -330.44687 0 95100 -330.44689 -330.44689 -1.4669106 -1.1888762 -3.0349182 -0.17693747 -330.44689 0 95200 -330.44689 -330.44689 0.5907875 0.72805927 -0.22260802 1.2669113 -330.44689 0 95300 -330.44689 -330.44689 -0.10665313 0.20310418 -0.29746235 -0.22560122 -330.44689 0 95400 -330.44689 -330.44689 0.02121161 0.018219364 0.022700016 0.02271545 -330.44689 0 95500 -330.44689 -330.44689 0.00075843747 0.0010107647 0.00044759101 0.00081695669 -330.44689 0 95600 -330.44689 -330.44689 4.1963406e-09 -1.8845199e-07 1.8530545e-07 1.5735565e-08 -330.44689 0 95700 -330.44689 -330.44689 -8.7593628e-09 3.4636121e-08 -4.4927081e-09 -5.6421501e-08 -330.44689 0 95774 -330.44689 -330.44689 1.3817642e-08 6.4075839e-09 9.5057494e-09 2.5539594e-08 -330.44689 0 Loop time of 0.770979 on 1 procs for 743 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446868158 -330.446892629 -330.446892629 Force two-norm initial, final = 0.0800526 3.48725e-11 Force max component initial, final = 0.0580465 3.16178e-11 Final line search alpha, max atom move = 1 3.16178e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66634 | 0.66634 | 0.66634 | 0.0 | 86.43 Neigh | 0.0084367 | 0.0084367 | 0.0084367 | 0.0 | 1.09 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 2.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.09 Other | | 0.07953 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95774 -330.45262 -330.45262 -16.030451 30.31833 -31.656651 -46.753033 -330.45262 0 95800 -330.45264 -330.45264 -0.29069329 6.9062126 -5.6027907 -2.1755018 -330.45264 0 95900 -330.45265 -330.45265 0.17398095 0.39208053 -0.19290845 0.32277077 -330.45265 0 96000 -330.45265 -330.45265 0.1346249 0.1059851 -0.029572761 0.32746236 -330.45265 0 96100 -330.45265 -330.45265 0.046614971 0.060585845 -0.0084777463 0.087736816 -330.45265 0 96200 -330.45265 -330.45265 -6.5299547e-05 -5.0160072e-05 -4.6840203e-06 -0.00014105455 -330.45265 0 96212 -330.45265 -330.45265 3.9918249e-06 -6.6571047e-06 -1.5396582e-05 3.4029161e-05 -330.45265 0 Loop time of 0.33826 on 1 procs for 438 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452623139 -330.452647615 -330.452647615 Force two-norm initial, final = 0.0809268 2.13774e-07 Force max component initial, final = 0.0578777 4.85917e-08 Final line search alpha, max atom move = 1 4.85917e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28771 | 0.28771 | 0.28771 | 0.0 | 85.05 Neigh | 0.0095155 | 0.0095155 | 0.0095155 | 0.0 | 2.81 Comm | 0.009881 | 0.009881 | 0.009881 | 0.0 | 2.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.11 Other | | 0.03068 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 96212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96212 -330.45834 -330.45834 -15.845361 31.259056 -32.354461 -46.440677 -330.45834 0 96300 -330.45836 -330.45836 0.061760892 0.017859383 0.10300995 0.064413342 -330.45836 0 96400 -330.45836 -330.45836 -0.043003911 -0.0032554517 -0.02112826 -0.10462802 -330.45836 0 96500 -330.45836 -330.45836 -0.0029704445 0.0031531971 -0.003414851 -0.0086496796 -330.45836 0 96600 -330.45836 -330.45836 -7.3963691e-06 -0.00038481174 -0.00018315232 0.00054577494 -330.45836 0 96649 -330.45836 -330.45836 1.4133424e-06 1.3097845e-06 1.8890354e-06 1.0412072e-06 -330.45836 0 Loop time of 0.3565 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458338472 -330.458362781 -330.458362781 Force two-norm initial, final = 0.081589 3.61959e-09 Force max component initial, final = 0.0574901 2.33851e-09 Final line search alpha, max atom move = 1 2.33851e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30394 | 0.30394 | 0.30394 | 0.0 | 85.26 Neigh | 0.0080922 | 0.0080922 | 0.0080922 | 0.0 | 2.27 Comm | 0.01037 | 0.01037 | 0.01037 | 0.0 | 2.91 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.14 Other | | 0.03352 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 96649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96649 -330.46399 -330.46399 -15.616867 32.123438 -33.023783 -45.950257 -330.46399 0 96700 -330.46402 -330.46402 -0.089416276 -0.0015022903 0.00055563388 -0.26730217 -330.46402 0 96800 -330.46402 -330.46402 -0.012794397 -0.014259173 0.30029169 -0.32441571 -330.46402 0 96900 -330.46402 -330.46402 -0.13108649 -0.12968711 -0.29063737 0.027064994 -330.46402 0 97000 -330.46402 -330.46402 0.023033779 0.012995868 0.050831127 0.0052743425 -330.46402 0 97100 -330.46402 -330.46402 0.00019316331 0.0001897166 0.00020231071 0.00018746262 -330.46402 0 97200 -330.46402 -330.46402 -1.1003254e-07 -1.0783291e-06 6.9747814e-07 5.0753376e-08 -330.46402 0 97300 -330.46402 -330.46402 -1.3895268e-09 -1.0571476e-08 1.0268217e-08 -3.8653207e-09 -330.46402 0 97318 -330.46402 -330.46402 2.1217415e-10 -1.5549927e-09 2.9192997e-09 -7.2778456e-10 -330.46402 0 Loop time of 0.704513 on 1 procs for 669 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 = -330.463992689 -330.464016653 -330.464016653 Force two-norm initial, final = 0.0820467 5.71859e-12 Force max component initial, final = 0.0568821 3.61386e-12 Final line search alpha, max atom move = 1 3.61386e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59585 | 0.59585 | 0.59585 | 0.0 | 84.58 Neigh | 0.006968 | 0.006968 | 0.006968 | 0.0 | 0.99 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 2.15 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.08577 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97318 -330.46956 -330.46956 -15.342809 32.918778 -33.665722 -45.281485 -330.46956 0 97400 -330.46959 -330.46959 0.63582975 -1.0131668 0.83119005 2.089466 -330.46959 0 97500 -330.46959 -330.46959 -0.0032947131 0.0065305705 -0.0037147878 -0.012699922 -330.46959 0 97600 -330.46959 -330.46959 -3.9920708e-06 5.4423619e-06 -2.2954766e-05 5.5361921e-06 -330.46959 0 97700 -330.46959 -330.46959 -2.6184932e-08 4.3771872e-07 3.309411e-07 -8.4721461e-07 -330.46959 0 97800 -330.46959 -330.46959 -2.2075077e-08 3.0599988e-08 -7.0947824e-08 -2.5877396e-08 -330.46959 0 97817 -330.46959 -330.46959 -1.1569465e-09 1.076311e-09 -2.7189593e-09 -1.8281911e-09 -330.46959 0 Loop time of 0.789604 on 1 procs for 499 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 = -330.469563565 -330.469587014 -330.469587014 Force two-norm initial, final = 0.082309 6.92813e-12 Force max component initial, final = 0.0560533 3.36581e-12 Final line search alpha, max atom move = 1 3.36581e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63272 | 0.63272 | 0.63272 | 0.0 | 80.13 Neigh | 0.032516 | 0.032516 | 0.032516 | 0.0 | 4.12 Comm | 0.043162 | 0.043162 | 0.043162 | 0.0 | 5.47 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.06 Other | | 0.08067 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 97817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97817 -330.47503 -330.47503 -15.025752 33.650013 -34.284081 -44.443187 -330.47503 0 97900 -330.47505 -330.47505 -0.023343162 0.080002889 -0.16263592 0.012603546 -330.47505 0 98000 -330.47505 -330.47505 -0.0070937634 -0.067742129 0.031804545 0.014656294 -330.47505 0 98100 -330.47505 -330.47505 0.00032694515 0.00074344755 -0.00059837116 0.00083575906 -330.47505 0 98200 -330.47505 -330.47505 1.3934164e-05 1.4679973e-05 1.3341641e-05 1.3780878e-05 -330.47505 0 98300 -330.47505 -330.47505 -1.5954685e-08 -7.4631128e-08 9.9098494e-09 1.6857224e-08 -330.47505 0 98315 -330.47505 -330.47505 4.4098399e-09 -5.732448e-09 3.0329545e-09 1.5929013e-08 -330.47505 0 Loop time of 0.773323 on 1 procs for 498 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 = -330.475028098 -330.475050873 -330.475050873 Force two-norm initial, final = 0.0823943 2.45833e-11 Force max component initial, final = 0.0550148 1.97184e-11 Final line search alpha, max atom move = 1 1.97184e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67961 | 0.67961 | 0.67961 | 0.0 | 87.88 Neigh | 0.0043242 | 0.0043242 | 0.0043242 | 0.0 | 0.56 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 3.02 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.06 Other | | 0.06549 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 98315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98315 -330.48036 -330.48036 -14.668698 34.319552 -34.8822 -43.443447 -330.48036 0 98400 -330.48038 -330.48038 -0.4809308 2.0815617 -4.0231271 0.49877305 -330.48038 0 98500 -330.48038 -330.48038 -0.21881762 -0.38415208 -0.14897162 -0.12332915 -330.48038 0 98600 -330.48038 -330.48038 -0.17617986 -0.1704444 0.066555585 -0.42465077 -330.48038 0 98700 -330.48038 -330.48038 0.00026046103 0.0044776799 -0.0054781982 0.0017819014 -330.48038 0 98800 -330.48038 -330.48038 -1.7918281e-05 -1.5201996e-05 -2.0342647e-05 -1.8210199e-05 -330.48038 0 98900 -330.48038 -330.48038 1.9089068e-08 4.2546713e-09 4.8180262e-08 4.8322709e-09 -330.48038 0 98963 -330.48038 -330.48038 -5.0920948e-09 -1.6663581e-08 1.5058015e-10 1.236717e-09 -330.48038 0 Loop time of 0.991552 on 1 procs for 648 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480362494 -330.480384451 -330.480384451 Force two-norm initial, final = 0.0823192 2.61441e-11 Force max component initial, final = 0.0537764 2.06256e-11 Final line search alpha, max atom move = 1 2.06256e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84172 | 0.84172 | 0.84172 | 0.0 | 84.89 Neigh | 0.0060792 | 0.0060792 | 0.0060792 | 0.0 | 0.61 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 3.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.1122 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98963 -330.48554 -330.48554 -14.260049 34.933017 -35.452512 -42.260651 -330.48554 0 99000 -330.48556 -330.48556 -3.4319371 -5.4327606 0.032694137 -4.8957448 -330.48556 0 99100 -330.48556 -330.48556 0.55401329 -0.73076804 0.27746313 2.1153448 -330.48556 0 99200 -330.48556 -330.48556 0.74936678 0.97076634 0.87851452 0.39881948 -330.48556 0 99300 -330.48556 -330.48556 -0.25629939 -0.20245765 -0.47301901 -0.093421525 -330.48556 0 99400 -330.48556 -330.48556 0.0002722159 0.0017217588 -0.00029796359 -0.00060714748 -330.48556 0 99500 -330.48556 -330.48556 0.00046450137 0.00045667032 0.00033972842 0.00059710538 -330.48556 0 99556 -330.48556 -330.48556 1.6119175e-07 4.2778686e-06 5.0322182e-06 -8.8265115e-06 -330.48556 0 Loop time of 0.650503 on 1 procs for 593 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485542183 -330.485563174 -330.485563174 Force two-norm initial, final = 0.0820702 1.832e-08 Force max component initial, final = 0.0523115 1.09259e-08 Final line search alpha, max atom move = 1 1.09259e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54702 | 0.54702 | 0.54702 | 0.0 | 84.09 Neigh | 0.005631 | 0.005631 | 0.005631 | 0.0 | 0.87 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 2.08 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.09 Other | | 0.08366 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 99556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99556 -330.49054 -330.49054 -13.790024 35.493759 -35.987656 -40.876175 -330.49054 0 99600 -330.49056 -330.49056 -0.17252487 -0.4111153 -0.69551799 0.58905867 -330.49056 0 99700 -330.49056 -330.49056 -0.3731452 0.03979427 -0.47753297 -0.6816969 -330.49056 0 99800 -330.49056 -330.49056 -0.041387934 -0.063268188 -0.0076513803 -0.053244234 -330.49056 0 99900 -330.49056 -330.49056 -0.06806763 -0.057653754 -0.041204949 -0.10534419 -330.49056 0 99955 -330.49056 -330.49056 0.043434142 0.04292186 0.047767661 0.039612904 -330.49056 0 Loop time of 0.307653 on 1 procs for 399 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 = -330.490541834 -330.490561711 -330.490561711 Force two-norm initial, final = 0.0816379 9.36298e-05 Force max component initial, final = 0.050597 5.91286e-05 Final line search alpha, max atom move = 1 5.91286e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26393 | 0.26393 | 0.26393 | 0.0 | 85.79 Neigh | 0.0053327 | 0.0053327 | 0.0053327 | 0.0 | 1.73 Comm | 0.0089626 | 0.0089626 | 0.0089626 | 0.0 | 2.91 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.12 Other | | 0.029 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 99955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99955 -330.49534 -330.49534 -13.215177 36.046016 -36.440833 -39.250715 -330.49534 0 100000 -330.49535 -330.49535 -0.67358334 0.20714393 1.8238198 -4.0517137 -330.49535 0 100100 -330.49535 -330.49535 1.0710071 1.4880125 1.3034346 0.42157425 -330.49535 0 100200 -330.49535 -330.49535 -0.11850811 -0.19098186 0.05342647 -0.21796893 -330.49535 0 100300 -330.49535 -330.49535 -0.028843417 0.0037573516 0.075920643 -0.16620825 -330.49535 0 100400 -330.49535 -330.49535 1.8205418e-06 1.9400704e-05 2.0941659e-05 -3.4880737e-05 -330.49535 0 100500 -330.49535 -330.49535 4.7320398e-07 4.7209892e-07 4.5621297e-07 4.9130005e-07 -330.49535 0 Loop time of 0.428278 on 1 procs for 545 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 = -330.495335394 -330.495354017 -330.495354017 Force two-norm initial, final = 0.0810025 1.09422e-09 Force max component initial, final = 0.0485843 6.0814e-10 Final line search alpha, max atom move = 1 6.0814e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37122 | 0.37122 | 0.37122 | 0.0 | 86.68 Neigh | 0.0056815 | 0.0056815 | 0.0056815 | 0.0 | 1.33 Comm | 0.012427 | 0.012427 | 0.012427 | 0.0 | 2.90 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.11 Other | | 0.03836 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 100500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100500 -330.4999 -330.4999 -12.65967 36.461534 -36.949232 -37.491311 -330.4999 0 100600 -330.49991 -330.49991 -0.080299595 -1.1061994 -0.39289627 1.2581969 -330.49991 0 100700 -330.49991 -330.49991 0.64414155 0.57530566 0.63746796 0.71965104 -330.49991 0 100800 -330.49991 -330.49991 -0.56038639 -0.35067589 -0.6052613 -0.72522197 -330.49991 0 100900 -330.49991 -330.49991 -0.029301362 -0.018737055 -0.061198604 -0.0079684282 -330.49991 0 101000 -330.49991 -330.49991 -0.0031374282 -0.015661761 -0.02253043 0.028779906 -330.49991 0 101100 -330.49991 -330.49991 -0.0013587695 -0.0018107374 -0.0009731748 -0.0012923962 -330.49991 0 101200 -330.49991 -330.49991 -0.0003069699 -0.00039901054 -0.00018681259 -0.00033508658 -330.49991 0 101277 -330.49991 -330.49991 6.2252002e-08 1.1538303e-08 9.9106031e-08 7.6111673e-08 -330.49991 0 Loop time of 0.615692 on 1 procs for 777 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.499896125 -330.499913399 -330.499913399 Force two-norm initial, final = 0.0802639 2.29962e-10 Force max component initial, final = 0.0464059 1.22674e-10 Final line search alpha, max atom move = 1 1.22674e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53229 | 0.53229 | 0.53229 | 0.0 | 86.45 Neigh | 0.0072031 | 0.0072031 | 0.0072031 | 0.0 | 1.17 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.86 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.13 Other | | 0.05766 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101277 -330.5042 -330.5042 -11.978112 36.870931 -37.35686 -35.448407 -330.5042 0 101300 -330.50421 -330.50421 -1.7129048 -2.1476231 2.557401 -5.5484922 -330.50421 0 101400 -330.50421 -330.50421 -0.094646597 -0.093399189 -0.11555776 -0.074982838 -330.50421 0 101500 -330.50421 -330.50421 0.048070047 0.086364683 0.018757553 0.039087904 -330.50421 0 Loop time of 0.17112 on 1 procs for 223 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 = -330.5041968 -330.504212601 -330.504212601 Force two-norm initial, final = 0.0793079 0.000138571 Force max component initial, final = 0.0462389 0.000106891 Final line search alpha, max atom move = 1 0.000106891 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14621 | 0.14621 | 0.14621 | 0.0 | 85.44 Neigh | 0.0039227 | 0.0039227 | 0.0039227 | 0.0 | 2.29 Comm | 0.0049794 | 0.0049794 | 0.0049794 | 0.0 | 2.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.12 Other | | 0.01576 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 101500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101500 -330.50821 -330.50821 -11.159096 37.317751 -37.685878 -33.109162 -330.50821 0 101600 -330.50822 -330.50822 -0.32105442 0.39473699 -1.3640784 0.0061781377 -330.50822 0 101700 -330.50822 -330.50822 0.26717303 0.28566243 -0.12350819 0.63936485 -330.50822 0 101800 -330.50822 -330.50822 -0.061190054 0.07017125 -0.098490123 -0.15525129 -330.50822 0 101835 -330.50822 -330.50822 0.018378269 0.018484491 0.0013087438 0.035341572 -330.50822 0 Loop time of 0.409665 on 1 procs for 335 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.508209637 -330.508223953 -330.508223953 Force two-norm initial, final = 0.0781966 6.4619e-05 Force max component initial, final = 0.0466456 4.37446e-05 Final line search alpha, max atom move = 1 4.37446e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32595 | 0.32595 | 0.32595 | 0.0 | 79.57 Neigh | 0.005403 | 0.005403 | 0.005403 | 0.0 | 1.32 Comm | 0.0071738 | 0.0071738 | 0.0071738 | 0.0 | 1.75 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.07 Other | | 0.07077 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 101835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101835 -330.51191 -330.51191 -10.330871 37.559565 -37.991931 -30.560247 -330.51191 0 101900 -330.51192 -330.51192 -0.91718642 -1.1191514 -1.1108652 -0.52154267 -330.51192 0 102000 -330.51192 -330.51192 0.01534427 -0.16886206 0.25576383 -0.040868959 -330.51192 0 102100 -330.51192 -330.51192 -0.048349874 0.15082678 -0.3443888 0.048512399 -330.51192 0 102200 -330.51192 -330.51192 0.10501365 -0.12129296 -0.15026561 0.58659952 -330.51192 0 102300 -330.51192 -330.51192 0.03868108 -0.0080433653 0.021729322 0.10235728 -330.51192 0 102383 -330.51192 -330.51192 -5.1001947e-05 -0.00014756755 0.00014160763 -0.00014704592 -330.51192 0 Loop time of 0.918677 on 1 procs for 548 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 = -330.511906894 -330.511919491 -330.511919491 Force two-norm initial, final = 0.0768889 8.1695e-07 Force max component initial, final = 0.0470238 1.82637e-07 Final line search alpha, max atom move = 1 1.82637e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80784 | 0.80784 | 0.80784 | 0.0 | 87.93 Neigh | 0.004282 | 0.004282 | 0.004282 | 0.0 | 0.47 Comm | 0.013434 | 0.013434 | 0.013434 | 0.0 | 1.46 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.06 Other | | 0.09252 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 102383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102383 -330.51526 -330.51526 -9.4031844 37.797115 -38.217855 -27.788813 -330.51526 0 102400 -330.51527 -330.51527 0.4500627 -1.323364 0.78831253 1.8852396 -330.51527 0 102500 -330.51527 -330.51527 0.075294526 0.43099272 -0.59666569 0.39155655 -330.51527 0 102600 -330.51527 -330.51527 -0.090575605 -0.30724474 -0.067711919 0.10322985 -330.51527 0 102700 -330.51527 -330.51527 0.13198752 0.20494477 0.14065367 0.050364109 -330.51527 0 102756 -330.51527 -330.51527 0.0049976168 0.002852988 0.0033824308 0.0087574316 -330.51527 0 Loop time of 0.65297 on 1 procs for 373 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 = -330.515260151 -330.515271129 -330.515271129 Force two-norm initial, final = 0.0754968 3.12181e-05 Force max component initial, final = 0.047303 1.08394e-05 Final line search alpha, max atom move = 1 1.08394e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55206 | 0.55206 | 0.55206 | 0.0 | 84.55 Neigh | 0.002923 | 0.002923 | 0.002923 | 0.0 | 0.45 Comm | 0.0095561 | 0.0095561 | 0.0095561 | 0.0 | 1.46 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.06 Other | | 0.08794 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 102756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102756 -330.51824 -330.51824 -8.3659038 38.000407 -38.374692 -24.723426 -330.51824 0 102800 -330.51825 -330.51825 -0.91543926 0.28632022 -1.9229634 -1.1096746 -330.51825 0 102900 -330.51825 -330.51825 -0.27052027 -0.96892045 0.7128469 -0.55548725 -330.51825 0 103000 -330.51825 -330.51825 0.39315588 0.54050026 0.072748451 0.56621894 -330.51825 0 103100 -330.51825 -330.51825 -0.073620853 -0.014729809 0.00073742676 -0.20687018 -330.51825 0 103200 -330.51825 -330.51825 1.4783689e-05 1.9350434e-05 1.0200566e-05 1.4800068e-05 -330.51825 0 103300 -330.51825 -330.51825 8.3806245e-08 6.9367199e-08 -8.3437432e-08 2.6548897e-07 -330.51825 0 103400 -330.51825 -330.51825 -3.8569067e-09 2.0286822e-09 -4.7903369e-09 -8.8090656e-09 -330.51825 0 103418 -330.51825 -330.51825 4.4597693e-10 6.909101e-09 3.8168376e-09 -9.3880079e-09 -330.51825 0 Loop time of 0.633736 on 1 procs for 662 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 = -330.518241468 -330.518250838 -330.518250838 Force two-norm initial, final = 0.0740107 1.90671e-11 Force max component initial, final = 0.0474966 1.16198e-11 Final line search alpha, max atom move = 1 1.16198e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5473 | 0.5473 | 0.5473 | 0.0 | 86.36 Neigh | 0.0022802 | 0.0022802 | 0.0022802 | 0.0 | 0.36 Comm | 0.015297 | 0.015297 | 0.015297 | 0.0 | 2.41 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.10 Other | | 0.06807 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 6 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 : 103418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103418 -330.52082 -330.52082 -7.2536981 38.140161 -38.471537 -21.429718 -330.52082 0 103500 -330.52083 -330.52083 -0.065983711 0.031927043 -0.017141954 -0.21273622 -330.52083 0 103600 -330.52083 -330.52083 0.0036196716 -0.009162664 0.017188018 0.0028336606 -330.52083 0 103700 -330.52083 -330.52083 0.0004248207 0.0039410876 -0.0030967416 0.00043011614 -330.52083 0 103800 -330.52083 -330.52083 2.4540154e-07 -1.8934453e-07 6.7971883e-07 2.4583031e-07 -330.52083 0 103900 -330.52083 -330.52083 -2.4521485e-08 -3.8377081e-08 -8.5631238e-08 5.0443864e-08 -330.52083 0 103959 -330.52083 -330.52083 5.1660046e-09 1.1073727e-08 4.0717126e-10 4.0171153e-09 -330.52083 0 Loop time of 0.540444 on 1 procs for 541 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 = -330.520822988 -330.520830819 -330.520830819 Force two-norm initial, final = 0.0724961 1.55666e-11 Force max component initial, final = 0.0476161 1.3705e-11 Final line search alpha, max atom move = 1 1.3705e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45999 | 0.45999 | 0.45999 | 0.0 | 85.11 Neigh | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.12 Comm | 0.024806 | 0.024806 | 0.024806 | 0.0 | 4.59 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.10 Other | | 0.05439 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103959 -330.52298 -330.52298 -6.0563997 38.220826 -38.498429 -17.891596 -330.52298 0 104000 -330.52298 -330.52298 -0.16596427 0.11146304 -0.36686374 -0.24249211 -330.52298 0 104100 -330.52298 -330.52298 -0.086187486 -0.28415958 -0.08014328 0.1057404 -330.52298 0 104200 -330.52298 -330.52298 -0.006482639 -0.0064541118 -0.033325083 0.020331278 -330.52298 0 104300 -330.52298 -330.52298 -0.0084459399 0.0005800373 -0.0120428 -0.013875057 -330.52298 0 104400 -330.52298 -330.52298 -2.7740603e-05 -9.0395554e-05 2.5530322e-05 -1.8356575e-05 -330.52298 0 104500 -330.52298 -330.52298 -1.4392268e-07 3.6149676e-07 -3.9695065e-07 -3.9631415e-07 -330.52298 0 104525 -330.52298 -330.52298 4.1982275e-08 1.4936316e-07 -8.9634621e-10 -2.2519992e-08 -330.52298 0 Loop time of 0.609001 on 1 procs for 566 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 = -330.5229773 -330.522983725 -330.522983725 Force two-norm initial, final = 0.0709928 1.87424e-10 Force max component initial, final = 0.0476491 1.84853e-10 Final line search alpha, max atom move = 1 1.84853e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54809 | 0.54809 | 0.54809 | 0.0 | 90.00 Neigh | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.15 Comm | 0.013338 | 0.013338 | 0.013338 | 0.0 | 2.19 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.04603 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104525 -330.52468 -330.52468 -4.781343 38.237389 -38.457115 -14.124303 -330.52468 0 104600 -330.52468 -330.52468 -0.3281249 -0.64579169 -1.0281188 0.68953581 -330.52468 0 104700 -330.52468 -330.52468 -0.02037737 0.020079264 -0.17061149 0.089400119 -330.52468 0 104800 -330.52468 -330.52468 -0.00017007841 0.024846829 -0.072465107 0.047108042 -330.52468 0 104842 -330.52468 -330.52468 0.028148497 0.0095413685 0.042380302 0.032523821 -330.52468 0 Loop time of 0.450419 on 1 procs for 317 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 = -330.524677661 -330.524682865 -330.524682865 Force two-norm initial, final = 0.0695642 7.23471e-05 Force max component initial, final = 0.0475976 5.24556e-05 Final line search alpha, max atom move = 1 5.24556e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39669 | 0.39669 | 0.39669 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067852 | 0.0067852 | 0.0067852 | 0.0 | 1.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.06 Other | | 0.04658 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104842 -330.5259 -330.5259 -3.4046223 38.196238 -38.30459 -10.105516 -330.5259 0 104900 -330.5259 -330.5259 0.31756809 -0.58575167 0.10460112 1.4338548 -330.5259 0 105000 -330.5259 -330.5259 -0.089802158 -0.19112821 -0.19894583 0.12066757 -330.5259 0 105100 -330.5259 -330.5259 -0.13739869 -0.047716934 -0.27845361 -0.086025516 -330.5259 0 105200 -330.5259 -330.5259 0.0041540865 0.0039311488 0.0069126328 0.001618478 -330.5259 0 105300 -330.5259 -330.5259 -0.00017817335 -0.0002116668 -1.8700983e-05 -0.00030415227 -330.5259 0 105366 -330.5259 -330.5259 4.042916e-08 -2.4535262e-07 -6.8544917e-07 1.0520893e-06 -330.5259 0 Loop time of 0.398524 on 1 procs for 524 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 = -330.525898198 -330.525902426 -330.525902426 Force two-norm initial, final = 0.0682415 1.59272e-09 Force max component initial, final = 0.0474086 1.30215e-09 Final line search alpha, max atom move = 1 1.30215e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34786 | 0.34786 | 0.34786 | 0.0 | 87.29 Neigh | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.26 Comm | 0.011247 | 0.011247 | 0.011247 | 0.0 | 2.82 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.13 Other | | 0.03777 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105366 -330.52661 -330.52661 -2.0155779 38.067464 -38.169201 -5.9449966 -330.52661 0 105400 -330.52662 -330.52662 0.10163881 -0.1273707 0.39843988 0.033847249 -330.52662 0 105500 -330.52662 -330.52662 0.038993964 0.33675095 0.3775885 -0.59735756 -330.52662 0 105600 -330.52662 -330.52662 -0.12483555 -0.088056735 -0.097753923 -0.18869598 -330.52662 0 105700 -330.52662 -330.52662 0.0052608418 0.0023320108 0.015765365 -0.0023148508 -330.52662 0 105757 -330.52662 -330.52662 0.0015445756 0.0017626401 0.00067484087 0.0021962458 -330.52662 0 Loop time of 0.296901 on 1 procs for 391 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526614153 -330.526617698 -330.526617698 Force two-norm initial, final = 0.0672057 6.63543e-06 Force max component initial, final = 0.0472409 2.71824e-06 Final line search alpha, max atom move = 1 2.71824e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25844 | 0.25844 | 0.25844 | 0.0 | 87.04 Neigh | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.60 Comm | 0.0084553 | 0.0084553 | 0.0084553 | 0.0 | 2.85 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.12 Other | | 0.0278 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 105757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105757 -330.5268 -330.5268 -0.5331079 37.877754 -37.921933 -1.5551449 -330.5268 0 105800 -330.52681 -330.52681 -0.049701012 -0.081968216 0.001105511 -0.06824033 -330.52681 0 105900 -330.52681 -330.52681 -0.005996966 -0.0031755908 -0.012000795 -0.0028145126 -330.52681 0 106000 -330.52681 -330.52681 -5.185486e-05 -4.667093e-05 -2.3484061e-05 -8.5409589e-05 -330.52681 0 106100 -330.52681 -330.52681 -7.545333e-07 -6.0320451e-06 5.3213746e-06 -1.5529294e-06 -330.52681 0 106200 -330.52681 -330.52681 -7.4718919e-09 -1.0821872e-08 1.2434555e-09 -1.283726e-08 -330.52681 0 106248 -330.52681 -330.52681 -4.9381429e-10 -4.4683297e-09 1.2413195e-09 1.7455674e-09 -330.52681 0 Loop time of 0.523989 on 1 procs for 491 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 = -330.526802076 -330.526805297 -330.526805297 Force two-norm initial, final = 0.0664241 9.72425e-12 Force max component initial, final = 0.0469348 5.53001e-12 Final line search alpha, max atom move = 1 5.53001e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46203 | 0.46203 | 0.46203 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023709 | 0.023709 | 0.023709 | 0.0 | 4.52 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.09 Other | | 0.0377 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:50 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (5.00921 2.89207 136.959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67894 5.78413 7.08409 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13984 -329.13984 3401.7195 -525.29402 -525.29402 11255.747 -329.13984 0 100 -330.08841 -330.08841 -38.482061 43.735045 -122.16006 -37.021166 -330.08841 0 200 -330.0936 -330.0936 -32.940606 -33.704213 -37.239451 -27.878153 -330.0936 0 300 -330.09744 -330.09744 0.52612468 10.488879 7.6229486 -16.533454 -330.09744 0 400 -330.09769 -330.09769 -3.2212854 -7.703661 -12.173179 10.212984 -330.09769 0 500 -330.41301 -330.41301 265.65248 828.63847 -39.984616 8.3035711 -330.41301 0 600 -330.49793 -330.49793 -236.27143 -93.619117 -428.72655 -186.46863 -330.49793 0 700 -330.5252 -330.5252 -43.526285 91.950976 -8.5835762 -213.94625 -330.5252 0 800 -330.54385 -330.54385 -61.495765 21.963946 -152.98844 -53.462797 -330.54385 0 900 -330.55416 -330.55416 4.9867412 9.1333678 33.672504 -27.845648 -330.55416 0 1000 -330.55811 -330.55811 35.085763 22.202234 5.4220685 77.632986 -330.55811 0 1100 -330.55947 -330.55947 -5.2878944 32.743741 -83.340054 34.732629 -330.55947 0 1200 -330.56074 -330.56074 -12.167181 -41.59982 5.9754491 -0.87717084 -330.56074 0 1300 -330.56487 -330.56487 45.620382 71.16004 28.992701 36.708405 -330.56487 0 1400 -330.56512 -330.56512 -7.9376458 -7.6406578 -13.490614 -2.6816652 -330.56512 0 1500 -330.56569 -330.56569 -21.192539 -21.409389 -100.64287 58.474643 -330.56569 0 1600 -330.56606 -330.56606 0.90377414 7.2297749 -9.2555947 4.7371422 -330.56606 0 1700 -330.56609 -330.56609 1.5727676 3.4176606 4.8486514 -3.5480093 -330.56609 0 1800 -330.56619 -330.56619 4.8661479 8.5126207 -4.8832931 10.969116 -330.56619 0 1900 -330.56619 -330.56619 5.5889064 -0.9663976 10.033906 7.6992108 -330.56619 0 2000 -330.5662 -330.5662 -0.7580481 4.2463711 -2.7233945 -3.7971209 -330.5662 0 2100 -330.5662 -330.5662 -7.9160198 -4.8481456 -8.8867224 -10.013191 -330.5662 0 2200 -330.5662 -330.5662 0.69892378 -0.68367479 2.4587588 0.32168728 -330.5662 0 2300 -330.5662 -330.5662 -0.45271695 -0.87892787 -0.29897488 -0.1802481 -330.5662 0 2400 -330.5662 -330.5662 0.030325558 0.074302402 -0.017578184 0.034252456 -330.5662 0 2500 -330.5662 -330.5662 -0.071168735 0.038592917 -0.17485875 -0.077240373 -330.5662 0 2600 -330.5662 -330.5662 0.003648718 -0.052770982 0.17743572 -0.11371859 -330.5662 0 2682 -330.5662 -330.5662 0.022740211 0.055308177 0.019201793 -0.0062893351 -330.5662 0 Loop time of 2.93493 on 1 procs for 2682 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.139841529 -330.566199692 -330.566199692 Force two-norm initial, final = 15.1216 7.3643e-05 Force max component initial, final = 13.939 6.86479e-05 Final line search alpha, max atom move = 1 6.86479e-05 Iterations, force evaluations = 2682 5362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9777 | 1.9777 | 1.9777 | 0.0 | 67.38 Neigh | 0.61062 | 0.61062 | 0.61062 | 0.0 | 20.81 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 4.11 Output | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2256 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1265 Dangerous builds = 787 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2682 -329.0025 -329.0025 3663.9789 1425.8263 -2429.8818 11995.992 -329.0025 0 2700 -329.96939 -329.96939 1429.6304 513.77085 1941.5596 1833.5607 -329.96939 0 2800 -330.32502 -330.32502 -1698.9472 -681.29129 -1698.0605 -2717.4898 -330.32502 0 2900 -330.41787 -330.41787 -9.0732195 -11.715172 44.576302 -60.080789 -330.41787 0 3000 -330.52851 -330.52851 89.392068 54.71586 251.65269 -38.192344 -330.52851 0 3100 -330.55339 -330.55339 -72.393207 44.138652 -41.75277 -219.5655 -330.55339 0 3200 -330.55705 -330.55705 74.764831 103.76975 -22.885185 143.40992 -330.55705 0 3300 -330.55872 -330.55872 -39.570829 -54.281144 -21.318612 -43.11273 -330.55872 0 3400 -330.55917 -330.55917 -5.9073289 -14.696639 -3.8546399 0.82929245 -330.55917 0 3500 -330.5594 -330.5594 -21.728767 -29.522799 -3.2344217 -32.42908 -330.5594 0 3600 -330.55962 -330.55962 -5.8132451 4.4471858 -12.99565 -8.8912713 -330.55962 0 3700 -330.55985 -330.55985 -3.5819546 -4.6172674 -2.1149268 -4.0136696 -330.55985 0 3800 -330.55986 -330.55986 -1.2026979 -0.1710665 -1.0595889 -2.3774382 -330.55986 0 3900 -330.55988 -330.55988 -0.19040575 1.6605116 1.5328218 -3.7645506 -330.55988 0 4000 -330.5599 -330.5599 -3.2123572 -4.4874222 -0.57158371 -4.5780658 -330.5599 0 4100 -330.5599 -330.5599 0.59822314 0.66136538 1.2077478 -0.074443723 -330.5599 0 4200 -330.5599 -330.5599 0.60173939 0.77354857 0.27013412 0.76153547 -330.5599 0 4300 -330.55991 -330.55991 0.42061718 0.39304067 0.51908422 0.34972666 -330.55991 0 4400 -330.55991 -330.55991 0.43229148 0.26143048 0.68879941 0.34664454 -330.55991 0 4500 -330.55991 -330.55991 -0.15579002 -0.019319195 -0.2215007 -0.22655017 -330.55991 0 4600 -330.55991 -330.55991 -0.30126693 -0.045476288 -0.38678026 -0.47154423 -330.55991 0 4700 -330.55991 -330.55991 -0.437363 -0.47287647 -0.28339889 -0.55581364 -330.55991 0 4800 -330.55991 -330.55991 0.062392171 0.30006948 0.0078084967 -0.12070146 -330.55991 0 4900 -330.55991 -330.55991 -0.10113975 -0.13882028 -0.10720466 -0.057394323 -330.55991 0 5000 -330.55991 -330.55991 0.017477024 0.022836458 0.013528308 0.016066306 -330.55991 0 5100 -330.55991 -330.55991 0.022687502 0.030688402 0.015995 0.021379105 -330.55991 0 5200 -330.55991 -330.55991 -0.00072548931 -0.0011791017 -0.00025709073 -0.0007402755 -330.55991 0 5300 -330.55991 -330.55991 4.5919919e-07 -3.3934751e-05 3.0160378e-05 5.1519709e-06 -330.55991 0 5395 -330.55991 -330.55991 -5.3077155e-05 -0.0001594645 2.999018e-05 -2.9757144e-05 -330.55991 0 Loop time of 3.21812 on 1 procs for 2713 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 = -329.002498241 -330.559906997 -330.559906997 Force two-norm initial, final = 16.4344 2.05219e-07 Force max component initial, final = 14.8528 1.9694e-07 Final line search alpha, max atom move = 1 1.9694e-07 Iterations, force evaluations = 2713 5423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4667 | 2.4667 | 2.4667 | 0.0 | 76.65 Neigh | 0.35149 | 0.35149 | 0.35149 | 0.0 | 10.92 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 3.20 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2964 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 668 Dangerous builds = 387 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5395 -330.32804 -330.32804 649.2052 -1178.0805 1401.9215 1723.7745 -330.32804 0 5400 -330.3477 -330.3477 -824.47238 -1895.6553 -1096.051 518.28917 -330.3477 0 5500 -330.35472 -330.35472 4.2148834 2.7548632 2.6054743 7.2843126 -330.35472 0 5600 -330.35477 -330.35477 -3.3613524 -4.3539106 -6.1583094 0.4281629 -330.35477 0 5700 -330.35477 -330.35477 -1.5537346 0.43396153 -2.0004914 -3.0946739 -330.35477 0 5800 -330.35477 -330.35477 -0.020856049 -0.0021294067 0.00096635049 -0.061405092 -330.35477 0 5900 -330.35477 -330.35477 -0.49936664 -0.67700945 -0.76840211 -0.052688367 -330.35477 0 6000 -330.35477 -330.35477 -0.13738792 -0.18487933 -0.23615724 0.008872816 -330.35477 0 6100 -330.35477 -330.35477 -0.33039699 -0.33493987 -0.29954292 -0.35670818 -330.35477 0 6200 -330.35477 -330.35477 -5.7405247e-05 -0.005617081 0.0043159703 0.001128895 -330.35477 0 6300 -330.35477 -330.35477 -1.5953786e-06 -3.7244694e-05 -3.6750174e-05 6.9208732e-05 -330.35477 0 6400 -330.35477 -330.35477 -3.7625925e-07 -5.9790847e-07 -1.819972e-06 1.2891028e-06 -330.35477 0 6500 -330.35477 -330.35477 -5.9591654e-10 4.8716581e-09 -2.9495949e-09 -3.7098129e-09 -330.35477 0 6513 -330.35477 -330.35477 5.2393594e-09 -2.552746e-09 3.980426e-09 1.4290398e-08 -330.35477 0 Loop time of 1.30379 on 1 procs for 1118 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328036843 -330.354773406 -330.354773406 Force two-norm initial, final = 3.19486 3.09506e-11 Force max component initial, final = 2.13433 1.7686e-11 Final line search alpha, max atom move = 1 1.7686e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 82.69 Neigh | 0.063855 | 0.063855 | 0.063855 | 0.0 | 4.90 Comm | 0.037573 | 0.037573 | 0.037573 | 0.0 | 2.88 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.08 Other | | 0.1229 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6513 -330.35469 -330.35469 -2.799559 -1.3554359 -2.0441163 -4.9991247 -330.35469 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6513 -330.35469 -330.35469 -2.799559 -1.3554359 -2.0441163 -4.9991247 -330.35469 0 6600 -330.35469 -330.35469 0.018385925 -0.10285822 0.066200524 0.091815474 -330.35469 0 6700 -330.35469 -330.35469 -0.066643354 -0.11240335 0.0066706494 -0.094197363 -330.35469 0 6800 -330.35469 -330.35469 -0.00013651846 -4.3689299e-05 -0.00068530629 0.00031944022 -330.35469 0 6900 -330.35469 -330.35469 -2.4096289e-08 -3.7447566e-06 -3.5335897e-06 7.2060574e-06 -330.35469 0 6976 -330.35469 -330.35469 -5.1437896e-08 -2.4689548e-07 -1.519052e-07 2.4448699e-07 -330.35469 0 Loop time of 0.43608 on 1 procs for 463 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 = -330.354685626 -330.354685819 -330.354685819 Force two-norm initial, final = 0.00702361 4.7127e-10 Force max component initial, final = 0.00619227 3.05822e-10 Final line search alpha, max atom move = 1 3.05822e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37668 | 0.37668 | 0.37668 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097899 | 0.0097899 | 0.0097899 | 0.0 | 2.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.10 Other | | 0.04909 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6976 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6976 -330.35468 -330.35468 -3.2502786 -1.6419757 -2.395455 -5.7134051 -330.35468 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6976 -330.35468 -330.35468 -3.2502786 -1.6419757 -2.395455 -5.7134051 -330.35468 0 7000 -330.35468 -330.35468 -1.0231662 -0.59820622 -1.1649916 -1.3063006 -330.35468 0 7100 -330.35468 -330.35468 0.0067866842 -0.076484667 0.025268928 0.071575792 -330.35468 0 7200 -330.35468 -330.35468 0.081120574 0.10574844 0.10278887 0.034824409 -330.35468 0 7300 -330.35468 -330.35468 -0.0018823753 0.044446519 -0.033188848 -0.016904797 -330.35468 0 7400 -330.35468 -330.35468 -8.7454519e-05 -2.0730134e-05 -5.9928518e-05 -0.00018170491 -330.35468 0 7500 -330.35468 -330.35468 -1.1660996e-08 -9.7153966e-08 -4.331836e-08 1.0548934e-07 -330.35468 0 7600 -330.35468 -330.35468 3.9343447e-09 5.4683249e-09 3.7354215e-09 2.5992878e-09 -330.35468 0 7614 -330.35468 -330.35468 3.5582057e-09 7.4559475e-09 5.9314748e-09 -2.7128051e-09 -330.35468 0 Loop time of 0.602526 on 1 procs for 638 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 = -330.354675416 -330.354675664 -330.354675664 Force two-norm initial, final = 0.00808271 1.2497e-11 Force max component initial, final = 0.00707701 9.23542e-12 Final line search alpha, max atom move = 1 9.23542e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5294 | 0.5294 | 0.5294 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 2.28 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.09 Other | | 0.05869 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7614 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7614 -330.35474 -330.35474 -3.6971311 -1.917934 -2.7458949 -6.4275645 -330.35474 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7614 -330.35474 -330.35474 -3.6971311 -1.917934 -2.7458949 -6.4275645 -330.35474 0 7700 -330.35474 -330.35474 0.0093473673 0.057499542 -0.053806643 0.024349202 -330.35474 0 7773 -330.35474 -330.35474 -0.014864217 -0.038150175 -0.0034637547 -0.0029787204 -330.35474 0 Loop time of 0.118555 on 1 procs for 159 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354742579 -330.354742892 -330.354742892 Force two-norm initial, final = 0.00914241 5.34791e-05 Force max component initial, final = 0.00796159 4.72551e-05 Final line search alpha, max atom move = 1 4.72551e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10268 | 0.10268 | 0.10268 | 0.0 | 86.61 Neigh | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.83 Comm | 0.0033755 | 0.0033755 | 0.0033755 | 0.0 | 2.85 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.13 Other | | 0.01135 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7773 -330.3547 -330.3547 1.8904434 0.95320384 1.4147438 3.3033824 -330.3547 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7773 -330.3547 -330.3547 1.8904434 0.95320384 1.4147438 3.3033824 -330.3547 0 7800 -330.3547 -330.3547 -0.058973439 -0.033016156 -0.052945203 -0.090958959 -330.3547 0 7900 -330.3547 -330.3547 -0.0030051167 -0.0062236418 -0.0042664387 0.0014747304 -330.3547 0 8000 -330.3547 -330.3547 -3.1610361e-05 1.3937662e-05 -6.0288181e-05 -4.8480565e-05 -330.3547 0 8091 -330.3547 -330.3547 2.1381053e-06 9.497165e-06 2.1336194e-06 -5.2164686e-06 -330.3547 0 Loop time of 0.254643 on 1 procs for 318 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 = -330.354699527 -330.35469961 -330.35469961 Force two-norm initial, final = 0.00469031 1.37813e-08 Force max component initial, final = 0.00409176 1.17638e-08 Final line search alpha, max atom move = 1 1.17638e-08 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22253 | 0.22253 | 0.22253 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071871 | 0.0071871 | 0.0071871 | 0.0 | 2.82 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.12 Other | | 0.02457 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8091 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8091 -330.35468 -330.35468 1.7946978 0.92517622 1.3305082 3.128409 -330.35468 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8091 -330.35468 -330.35468 1.7946978 0.92517622 1.3305082 3.128409 -330.35468 0 8100 -330.35468 -330.35468 -0.23935955 -0.4110345 0.063045734 -0.37008988 -330.35468 0 8200 -330.35468 -330.35468 -0.00470082 -0.0098835362 -0.0037899777 -0.0004289461 -330.35468 0 8300 -330.35468 -330.35468 -0.00038305819 -0.00072508467 2.4374611e-05 -0.00044846451 -330.35468 0 8400 -330.35468 -330.35468 -0.00036125404 0.00097182401 -0.0011005087 -0.00095507746 -330.35468 0 8500 -330.35468 -330.35468 -1.9327272e-05 -2.5606782e-05 -2.3891869e-05 -8.4831635e-06 -330.35468 0 8556 -330.35468 -330.35468 -2.9686331e-08 6.6719022e-07 -7.9756337e-07 4.1314159e-08 -330.35468 0 Loop time of 0.478445 on 1 procs for 465 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 = -330.35467559 -330.354675664 -330.354675664 Force two-norm initial, final = 0.00444393 1.3896e-09 Force max component initial, final = 0.00387504 9.87913e-10 Final line search alpha, max atom move = 1 9.87913e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40506 | 0.40506 | 0.40506 | 0.0 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010339 | 0.010339 | 0.010339 | 0.0 | 2.16 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.0625 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8556 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8556 -330.35467 -330.35467 1.6827471 0.85611756 1.2428078 2.9493159 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8556 -330.35467 -330.35467 1.6827471 0.85611756 1.2428078 2.9493159 -330.35467 0 8600 -330.35467 -330.35467 0.32128253 0.48662693 0.1999521 0.27726856 -330.35467 0 8700 -330.35467 -330.35467 3.8325176e-06 -2.2605591e-05 1.8506055e-05 1.5597089e-05 -330.35467 0 8800 -330.35467 -330.35467 6.4533042e-06 -5.1012641e-06 4.9166445e-07 2.3969512e-05 -330.35467 0 8900 -330.35467 -330.35467 -6.6877848e-08 -3.7281917e-08 -7.5071569e-08 -8.8280059e-08 -330.35467 0 8967 -330.35467 -330.35467 -3.7990344e-09 -3.1302914e-09 -4.784037e-09 -3.4827748e-09 -330.35467 0 Loop time of 0.302963 on 1 procs for 411 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 = -330.354670999 -330.354671065 -330.354671065 Force two-norm initial, final = 0.0041783 1.0226e-11 Force max component initial, final = 0.00365321 5.92582e-12 Final line search alpha, max atom move = 1 5.92582e-12 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26566 | 0.26566 | 0.26566 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008568 | 0.008568 | 0.008568 | 0.0 | 2.83 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.12 Other | | 0.02832 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8967 -330.35469 -330.35469 1.5697239 0.78476397 1.1548115 2.7695964 -330.35469 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8967 -330.35469 -330.35469 1.5697239 0.78476397 1.1548115 2.7695964 -330.35469 0 9000 -330.35469 -330.35469 -0.42301341 -0.62011753 -0.32254195 -0.32638075 -330.35469 0 9100 -330.35469 -330.35469 -0.00043614254 0.0020971265 -0.002384069 -0.0010214851 -330.35469 0 9200 -330.35469 -330.35469 -3.2767516e-05 -0.00013817477 0.00010107768 -6.1205465e-05 -330.35469 0 9300 -330.35469 -330.35469 -4.1894788e-07 1.2152468e-07 -9.5224287e-07 -4.2612545e-07 -330.35469 0 9400 -330.35469 -330.35469 -7.8440461e-08 5.0299347e-08 -1.42138e-07 -1.4348272e-07 -330.35469 0 9420 -330.35469 -330.35469 4.3561868e-08 4.6168885e-08 3.0174884e-08 5.4341836e-08 -330.35469 0 Loop time of 0.397908 on 1 procs for 453 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35468576 -330.354685819 -330.354685819 Force two-norm initial, final = 0.0039116 9.61421e-11 Force max component initial, final = 0.0034306 6.73114e-11 Final line search alpha, max atom move = 1 6.73114e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34987 | 0.34987 | 0.34987 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089171 | 0.0089171 | 0.0089171 | 0.0 | 2.24 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.10 Other | | 0.03864 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9420 -330.35468 -330.35468 -0.77021972 -0.38316989 -0.56608755 -1.3614017 -330.35468 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9420 -330.35468 -330.35468 -0.77021972 -0.38316989 -0.56608755 -1.3614017 -330.35468 0 9500 -330.35468 -330.35468 -0.0042126235 0.0067035189 -0.022237903 0.0028965137 -330.35468 0 9600 -330.35468 -330.35468 -0.0033720841 -0.0033367368 -0.002122521 -0.0046569945 -330.35468 0 9700 -330.35468 -330.35468 -2.1876696e-05 -9.0397817e-05 -3.089266e-05 5.5660387e-05 -330.35468 0 9800 -330.35468 -330.35468 3.7831519e-09 2.6941509e-08 -1.6227692e-07 1.4668486e-07 -330.35468 0 9813 -330.35468 -330.35468 5.6718914e-08 9.2350007e-08 7.8566837e-08 -7.6010301e-10 -330.35468 0 Loop time of 0.408045 on 1 procs for 393 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 = -330.354676008 -330.354676022 -330.354676022 Force two-norm initial, final = 0.00192119 1.81809e-10 Force max component initial, final = 0.00168632 1.14391e-10 Final line search alpha, max atom move = 1 1.14391e-10 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36201 | 0.36201 | 0.36201 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081413 | 0.0081413 | 0.0081413 | 0.0 | 2.00 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.08 Other | | 0.03749 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9813 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9813 -330.35467 -330.35467 -0.7989911 -0.40184285 -0.58821749 -1.406913 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9813 -330.35467 -330.35467 -0.7989911 -0.40184285 -0.58821749 -1.406913 -330.35467 0 9900 -330.35467 -330.35467 0.0034900131 -0.0029914109 0.008056826 0.0054046242 -330.35467 0 10000 -330.35467 -330.35467 0.00084421966 0.0012053724 0.00088290807 0.00044437849 -330.35467 0 10100 -330.35467 -330.35467 2.1692535e-05 -3.0715349e-05 5.4703556e-05 4.1089397e-05 -330.35467 0 10200 -330.35467 -330.35467 -1.8949601e-09 -1.3235028e-08 4.6132291e-09 2.9369191e-09 -330.35467 0 10291 -330.35467 -330.35467 2.1663035e-09 5.3810101e-09 7.269599e-10 3.9094051e-10 -330.35467 0 Loop time of 0.343167 on 1 procs for 478 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35467105 -330.354671065 -330.354671065 Force two-norm initial, final = 0.00198878 1.18129e-11 Force max component initial, final = 0.0017427 6.66527e-12 Final line search alpha, max atom move = 1 6.66527e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30077 | 0.30077 | 0.30077 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096219 | 0.0096219 | 0.0096219 | 0.0 | 2.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.11 Other | | 0.03232 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10291 -330.35467 -330.35467 -0.82759149 -0.4202406 -0.61023053 -1.4523034 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10291 -330.35467 -330.35467 -0.82759149 -0.4202406 -0.61023053 -1.4523034 -330.35467 0 10300 -330.35467 -330.35467 0.44434764 0.29047738 0.96394239 0.078623152 -330.35467 0 10400 -330.35467 -330.35467 0.027844505 0.044037526 0.010272408 0.02922358 -330.35467 0 10500 -330.35467 -330.35467 2.8980314e-05 -0.00018269521 0.00039587641 -0.00012624026 -330.35467 0 10600 -330.35467 -330.35467 8.8084703e-06 1.3029568e-05 2.0105635e-07 1.3194786e-05 -330.35467 0 10700 -330.35467 -330.35467 -6.1387883e-08 -7.7425028e-08 -5.5198333e-08 -5.1540288e-08 -330.35467 0 10775 -330.35467 -330.35467 3.4797106e-09 4.8707641e-09 4.6034463e-09 9.6492142e-10 -330.35467 0 Loop time of 0.353764 on 1 procs for 484 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 = -330.35467093 -330.354670946 -330.354670946 Force two-norm initial, final = 0.00205614 1.92669e-11 Force max component initial, final = 0.00179892 6.03324e-12 Final line search alpha, max atom move = 1 6.03324e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31025 | 0.31025 | 0.31025 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099366 | 0.0099366 | 0.0099366 | 0.0 | 2.81 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.13 Other | | 0.03304 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10775 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10775 -330.35468 -330.35468 -0.85459179 -0.43619631 -0.63200511 -1.495574 -330.35468 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10775 -330.35468 -330.35468 -0.85459179 -0.43619631 -0.63200511 -1.495574 -330.35468 0 10800 -330.35468 -330.35468 0.013300195 0.15069133 -0.12807197 0.017281227 -330.35468 0 10900 -330.35468 -330.35468 0.0055210049 0.015607225 0.00036032513 0.00059546471 -330.35468 0 10901 -330.35468 -330.35468 -0.00061111622 -0.0021738507 -0.0035287627 0.0038692647 -330.35468 0 Loop time of 0.10169 on 1 procs for 126 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354675647 -330.354675664 -330.354675664 Force two-norm initial, final = 0.00212034 1.00077e-05 Force max component initial, final = 0.00185251 4.79272e-06 Final line search alpha, max atom move = 1 4.79272e-06 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08869 | 0.08869 | 0.08869 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 2.84 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.12 Other | | 0.009948 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10901 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10901 -330.35467 -330.35467 0.430213 0.21798813 0.31527306 0.75737781 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10901 -330.35467 -330.35467 0.430213 0.21798813 0.31527306 0.75737781 -330.35467 0 10984 -330.35467 -330.35467 -0.00011825074 -0.00071272745 -0.0014701876 0.0018281628 -330.35467 0 Loop time of 0.0665102 on 1 procs for 83 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354672696 -330.3546727 -330.3546727 Force two-norm initial, final = 0.00107043 3.10704e-06 Force max component initial, final = 0.000938136 2.26448e-06 Final line search alpha, max atom move = 1 2.26448e-06 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058173 | 0.058173 | 0.058173 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018516 | 0.0018516 | 0.0018516 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.12 Other | | 0.006403 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10984 -330.35467 -330.35467 0.423807 0.21525543 0.31188188 0.7442837 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10984 -330.35467 -330.35467 0.423807 0.21525543 0.31188188 0.7442837 -330.35467 0 11000 -330.35467 -330.35467 0.012439754 -0.0094257403 -0.027911572 0.074656573 -330.35467 0 11100 -330.35467 -330.35467 0.0061788853 0.00743403 0.0054700905 0.0056325355 -330.35467 0 11200 -330.35467 -330.35467 6.0211972e-06 3.2472925e-05 7.9546234e-07 -1.5204796e-05 -330.35467 0 11300 -330.35467 -330.35467 2.4529045e-07 2.7850594e-07 2.4224227e-07 2.1512315e-07 -330.35467 0 11400 -330.35467 -330.35467 7.1513988e-09 3.03691e-10 1.0226424e-08 1.0924081e-08 -330.35467 0 11440 -330.35467 -330.35467 3.7517704e-10 2.1242013e-09 -5.5267931e-10 -4.4599084e-10 -330.35467 0 Loop time of 0.380539 on 1 procs for 456 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 = -330.354670942 -330.354670946 -330.354670946 Force two-norm initial, final = 0.00105334 4.48331e-12 Force max component initial, final = 0.000921918 2.63117e-12 Final line search alpha, max atom move = 1 2.63117e-12 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32792 | 0.32792 | 0.32792 | 0.0 | 86.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 5.67 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.10 Other | | 0.03055 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11440 -330.35467 -330.35467 0.41724997 0.21209342 0.30791526 0.73174121 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11440 -330.35467 -330.35467 0.41724997 0.21209342 0.30791526 0.73174121 -330.35467 0 11500 -330.35467 -330.35467 0.00036434975 0.00034292924 7.0633024e-05 0.000679487 -330.35467 0 11600 -330.35467 -330.35467 1.5494229e-05 -4.1934843e-05 6.7554022e-05 2.0863506e-05 -330.35467 0 11700 -330.35467 -330.35467 1.4338456e-06 1.637678e-06 2.0385903e-06 6.2526835e-07 -330.35467 0 11741 -330.35467 -330.35467 -1.2382441e-08 3.7126188e-08 -1.8364873e-08 -5.5908639e-08 -330.35467 0 Loop time of 0.494951 on 1 procs for 301 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670396 -330.3546704 -330.3546704 Force two-norm initial, final = 0.00103633 9.08656e-11 Force max component initial, final = 0.000906382 6.92521e-11 Final line search alpha, max atom move = 1 6.92521e-11 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4648 | 0.4648 | 0.4648 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068703 | 0.0068703 | 0.0068703 | 0.0 | 1.39 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.06 Other | | 0.02291 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11741 -330.35467 -330.35467 0.41047371 0.20806383 0.30245358 0.7209037 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11741 -330.35467 -330.35467 0.41047371 0.20806383 0.30245358 0.7209037 -330.35467 0 11800 -330.35467 -330.35467 -0.0014291281 -0.016168054 0.016694385 -0.0048137152 -330.35467 0 11900 -330.35467 -330.35467 -4.2750877e-06 1.2019676e-05 -1.9996685e-05 -4.848254e-06 -330.35467 0 12000 -330.35467 -330.35467 -9.8099364e-07 -3.7155598e-07 -2.0165159e-06 -5.5490901e-07 -330.35467 0 12100 -330.35467 -330.35467 4.2228796e-08 -3.3747554e-08 1.0400492e-07 5.6429023e-08 -330.35467 0 12136 -330.35467 -330.35467 -3.8459252e-09 -1.5130636e-08 -1.7136188e-09 5.3064795e-09 -330.35467 0 Loop time of 0.412759 on 1 procs for 395 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354671061 -330.354671065 -330.354671065 Force two-norm initial, final = 0.00102025 2.23801e-11 Force max component initial, final = 0.000892958 1.87418e-11 Final line search alpha, max atom move = 1 1.87418e-11 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3699 | 0.3699 | 0.3699 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095305 | 0.0095305 | 0.0095305 | 0.0 | 2.31 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.10 Other | | 0.03285 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12136 -330.35467 -330.35467 -0.20434729 -0.10349697 -0.15052597 -0.35901891 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12136 -330.35467 -330.35467 -0.20434729 -0.10349697 -0.15052597 -0.35901891 -330.35467 0 12200 -330.35467 -330.35467 -0.00048539297 -0.00076683012 -0.00054334115 -0.00014600765 -330.35467 0 12300 -330.35467 -330.35467 -7.5858902e-06 -7.5481774e-05 -5.8766488e-05 0.00011149059 -330.35467 0 12400 -330.35467 -330.35467 -3.042454e-07 -4.3213116e-07 -4.1837092e-07 -6.2234124e-08 -330.35467 0 12411 -330.35467 -330.35467 5.1540417e-08 1.2136315e-07 -6.5987816e-08 9.9245916e-08 -330.35467 0 Loop time of 0.2117 on 1 procs for 275 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 = -330.35467058 -330.354670581 -330.354670581 Force two-norm initial, final = 0.000508009 6.611e-10 Force max component initial, final = 0.000444704 1.58001e-10 Final line search alpha, max atom move = 1 1.58001e-10 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18518 | 0.18518 | 0.18518 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059865 | 0.0059865 | 0.0059865 | 0.0 | 2.83 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.12 Other | | 0.02022 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12411 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12411 -330.35467 -330.35467 -0.20609485 -0.10458875 -0.15189341 -0.36180238 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12411 -330.35467 -330.35467 -0.20609485 -0.10458875 -0.15189341 -0.36180238 -330.35467 0 12438 -330.35467 -330.35467 0.002831101 0.010943727 0.0050918272 -0.0075422511 -330.35467 0 Loop time of 0.023478 on 1 procs for 27 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 = -330.354670399 -330.3546704 -330.3546704 Force two-norm initial, final = 0.000512137 1.96181e-05 Force max component initial, final = 0.000448152 1.35556e-05 Final line search alpha, max atom move = 1 1.35556e-05 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020482 | 0.020482 | 0.020482 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9564e-05 | 2.9564e-05 | 2.9564e-05 | 0.0 | 0.13 Other | | 0.002301 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12438 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12438 -330.35467 -330.35467 -0.20495732 -0.094652317 -0.14816752 -0.37205213 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12438 -330.35467 -330.35467 -0.20495732 -0.094652317 -0.14816752 -0.37205213 -330.35467 0 12478 -330.35467 -330.35467 -0.0026874867 -0.0026503178 -0.0046794307 -0.00073271162 -330.35467 0 Loop time of 0.035646 on 1 procs for 40 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670521 -330.354670522 -330.354670522 Force two-norm initial, final = 0.000518762 1.2124e-05 Force max component initial, final = 0.000460848 5.79625e-06 Final line search alpha, max atom move = 1 5.79625e-06 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030995 | 0.030995 | 0.030995 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.13 Other | | 0.003594 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12478 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12478 -330.35467 -330.35467 0.10141703 0.050261845 0.072125726 0.18186351 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12478 -330.35467 -330.35467 0.10141703 0.050261845 0.072125726 0.18186351 -330.35467 0 12500 -330.35467 -330.35467 -0.026662501 -0.035845223 -0.041805926 -0.0023363544 -330.35467 0 12600 -330.35467 -330.35467 -6.0003644e-05 -8.2801525e-05 -3.4137579e-05 -6.3071829e-05 -330.35467 0 12700 -330.35467 -330.35467 -7.1192591e-08 -5.5789464e-08 -6.136851e-08 -9.64198e-08 -330.35467 0 12768 -330.35467 -330.35467 -7.7370636e-09 -8.0753426e-09 -6.6452638e-09 -8.4905844e-09 -330.35467 0 Loop time of 0.452815 on 1 procs for 290 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 = -330.354670423 -330.354670423 -330.354670423 Force two-norm initial, final = 0.000255072 1.98243e-11 Force max component initial, final = 0.000225268 1.0517e-11 Final line search alpha, max atom move = 1 1.0517e-11 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4028 | 0.4028 | 0.4028 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074759 | 0.0074759 | 0.0074759 | 0.0 | 1.65 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.07 Other | | 0.04214 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12768 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12768 -330.35467 -330.35467 0.10369291 0.052678947 0.076463268 0.18193651 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12768 -330.35467 -330.35467 0.10369291 0.052678947 0.076463268 0.18193651 -330.35467 0 12791 -330.35467 -330.35467 2.4517461e-05 -0.00013406756 0.00049422268 -0.00028660273 -330.35467 0 Loop time of 0.0494101 on 1 procs for 23 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3546704 -330.3546704 -330.3546704 Force two-norm initial, final = 0.000257602 4.51965e-06 Force max component initial, final = 0.000225358 1.61842e-06 Final line search alpha, max atom move = 1 1.61842e-06 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046871 | 0.046871 | 0.046871 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.06 Other | | 0.001951 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12791 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12791 -330.35467 -330.35467 0.10329216 0.052290166 0.076615922 0.18097039 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12791 -330.35467 -330.35467 0.10329216 0.052290166 0.076615922 0.18097039 -330.35467 0 12800 -330.35467 -330.35467 0.0017001677 -0.0034986446 0.0063446366 0.0022545111 -330.35467 0 12884 -330.35467 -330.35467 0.00028587062 0.00054245938 0.00048570298 -0.00017055051 -330.35467 0 Loop time of 0.132777 on 1 procs for 93 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670453 -330.354670453 -330.354670453 Force two-norm initial, final = 0.000256697 1.35655e-06 Force max component initial, final = 0.000224162 6.71926e-07 Final line search alpha, max atom move = 1 6.71926e-07 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12429 | 0.12429 | 0.12429 | 0.0 | 93.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 1.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.07 Other | | 0.006449 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12884 -330.35467 -330.35467 -0.051292948 -0.025637385 -0.03753134 -0.090710118 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12884 -330.35467 -330.35467 -0.051292948 -0.025637385 -0.03753134 -0.090710118 -330.35467 0 12900 -330.35467 -330.35467 -0.0001067211 0.00015049243 0.0031083064 -0.0035789621 -330.35467 0 13000 -330.35467 -330.35467 -7.8053348e-06 -3.6271001e-06 -1.2669819e-05 -7.1190849e-06 -330.35467 0 13063 -330.35467 -330.35467 1.4416973e-07 1.4601843e-07 7.955084e-08 2.0693991e-07 -330.35467 0 Loop time of 0.194708 on 1 procs for 179 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 = -330.354670417 -330.354670417 -330.354670417 Force two-norm initial, final = 0.000128022 3.48294e-10 Force max component initial, final = 0.000112359 2.56329e-10 Final line search alpha, max atom move = 1 2.56329e-10 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16409 | 0.16409 | 0.16409 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039976 | 0.0039976 | 0.0039976 | 0.0 | 2.05 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.013379 | 0.013379 | 0.013379 | 0.0 | 6.87 Other | | 0.0132 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13063 -330.35467 -330.35467 -0.051686668 -0.02624599 -0.038102252 -0.090711761 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13063 -330.35467 -330.35467 -0.051686668 -0.02624599 -0.038102252 -0.090711761 -330.35467 0 13100 -330.35467 -330.35467 0.003791254 -0.0020443018 0.0058895951 0.0075284686 -330.35467 0 13200 -330.35467 -330.35467 2.3928182e-08 -2.568208e-09 -1.1846038e-07 1.9281313e-07 -330.35467 0 13298 -330.35467 -330.35467 2.1184613e-09 2.605119e-09 3.378435e-09 3.7182974e-10 -330.35467 0 Loop time of 0.185998 on 1 procs for 235 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3546704 -330.3546704 -330.3546704 Force two-norm initial, final = 0.000128421 5.58442e-12 Force max component initial, final = 0.000112362 4.18475e-12 Final line search alpha, max atom move = 1 4.18475e-12 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16258 | 0.16258 | 0.16258 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052485 | 0.0052485 | 0.0052485 | 0.0 | 2.82 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.13 Other | | 0.01787 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13298 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13298 -330.35467 -330.35467 -0.051794259 -0.02631153 -0.038187633 -0.090883613 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13298 -330.35467 -330.35467 -0.051794259 -0.02631153 -0.038187633 -0.090883613 -330.35467 0 13300 -330.35467 -330.35467 -0.0010664996 -0.006057604 -0.0050672243 0.0079253295 -330.35467 0 13400 -330.35467 -330.35467 -9.3495453e-06 -8.0558566e-06 -9.8968328e-06 -1.0095947e-05 -330.35467 0 13500 -330.35467 -330.35467 -8.68337e-09 -4.5553231e-08 -8.1317702e-09 2.7634891e-08 -330.35467 0 13583 -330.35467 -330.35467 -6.4377798e-09 3.3040922e-09 -2.190498e-08 -7.1245127e-10 -330.35467 0 Loop time of 0.204024 on 1 procs for 285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670402 -330.354670402 -330.354670402 Force two-norm initial, final = 0.000128676 2.79243e-11 Force max component initial, final = 0.000112574 2.71329e-11 Final line search alpha, max atom move = 1 2.71329e-11 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17903 | 0.17903 | 0.17903 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058715 | 0.0058715 | 0.0058715 | 0.0 | 2.88 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.12 Other | | 0.01883 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (5.00921 2.89207 136.959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67894 5.78413 7.08409 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13984 -329.13984 3401.7195 -525.29402 -525.29402 11255.747 -329.13984 0 100 -330.08841 -330.08841 -38.482061 43.735045 -122.16006 -37.021166 -330.08841 0 200 -330.0936 -330.0936 -32.940606 -33.704213 -37.239451 -27.878153 -330.0936 0 300 -330.09744 -330.09744 0.52612468 10.488879 7.6229486 -16.533454 -330.09744 0 400 -330.09769 -330.09769 -3.2212854 -7.703661 -12.173179 10.212984 -330.09769 0 500 -330.41301 -330.41301 265.65248 828.63847 -39.984616 8.3035711 -330.41301 0 600 -330.49793 -330.49793 -236.27143 -93.619117 -428.72655 -186.46863 -330.49793 0 700 -330.5252 -330.5252 -43.526285 91.950976 -8.5835762 -213.94625 -330.5252 0 800 -330.54385 -330.54385 -61.495765 21.963946 -152.98844 -53.462797 -330.54385 0 900 -330.55416 -330.55416 4.9867412 9.1333678 33.672504 -27.845648 -330.55416 0 1000 -330.55811 -330.55811 35.085763 22.202234 5.4220685 77.632986 -330.55811 0 1100 -330.55947 -330.55947 -5.2878944 32.743741 -83.340054 34.732629 -330.55947 0 1200 -330.56074 -330.56074 -12.167181 -41.59982 5.9754491 -0.87717084 -330.56074 0 1300 -330.56487 -330.56487 45.620382 71.16004 28.992701 36.708405 -330.56487 0 1400 -330.56512 -330.56512 -7.9376458 -7.6406578 -13.490614 -2.6816652 -330.56512 0 1500 -330.56569 -330.56569 -21.192539 -21.409389 -100.64287 58.474643 -330.56569 0 1600 -330.56606 -330.56606 0.90377414 7.2297749 -9.2555947 4.7371422 -330.56606 0 1700 -330.56609 -330.56609 1.5727676 3.4176606 4.8486514 -3.5480093 -330.56609 0 1800 -330.56619 -330.56619 4.8661479 8.5126207 -4.8832931 10.969116 -330.56619 0 1900 -330.56619 -330.56619 5.5889064 -0.9663976 10.033906 7.6992108 -330.56619 0 2000 -330.5662 -330.5662 -0.7580481 4.2463711 -2.7233945 -3.7971209 -330.5662 0 2100 -330.5662 -330.5662 -7.9160198 -4.8481456 -8.8867224 -10.013191 -330.5662 0 2200 -330.5662 -330.5662 0.69892378 -0.68367479 2.4587588 0.32168728 -330.5662 0 2300 -330.5662 -330.5662 -0.45271695 -0.87892787 -0.29897488 -0.1802481 -330.5662 0 2400 -330.5662 -330.5662 0.030325558 0.074302402 -0.017578184 0.034252456 -330.5662 0 2500 -330.5662 -330.5662 -0.071168735 0.038592917 -0.17485875 -0.077240373 -330.5662 0 2600 -330.5662 -330.5662 0.003648718 -0.052770982 0.17743572 -0.11371859 -330.5662 0 2682 -330.5662 -330.5662 0.022740211 0.055308177 0.019201793 -0.0062893351 -330.5662 0 Loop time of 3.06452 on 1 procs for 2682 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 = -329.139841529 -330.566199692 -330.566199692 Force two-norm initial, final = 15.1216 7.3643e-05 Force max component initial, final = 13.939 6.86479e-05 Final line search alpha, max atom move = 1 6.86479e-05 Iterations, force evaluations = 2682 5362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0513 | 2.0513 | 2.0513 | 0.0 | 66.94 Neigh | 0.70381 | 0.70381 | 0.70381 | 0.0 | 22.97 Comm | 0.094887 | 0.094887 | 0.094887 | 0.0 | 3.10 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.214 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1265 Dangerous builds = 787 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2682 -329.0025 -329.0025 3663.9789 1425.8263 -2429.8818 11995.992 -329.0025 0 2700 -329.96939 -329.96939 1429.6304 513.77085 1941.5596 1833.5607 -329.96939 0 2800 -330.32502 -330.32502 -1698.9472 -681.29129 -1698.0605 -2717.4898 -330.32502 0 2900 -330.41787 -330.41787 -9.0732195 -11.715172 44.576302 -60.080789 -330.41787 0 3000 -330.52851 -330.52851 89.392068 54.71586 251.65269 -38.192344 -330.52851 0 3100 -330.55339 -330.55339 -72.393207 44.138652 -41.75277 -219.5655 -330.55339 0 3200 -330.55705 -330.55705 74.764831 103.76975 -22.885185 143.40992 -330.55705 0 3300 -330.55872 -330.55872 -39.570829 -54.281144 -21.318612 -43.11273 -330.55872 0 3400 -330.55917 -330.55917 -5.9073289 -14.696639 -3.8546399 0.82929245 -330.55917 0 3500 -330.5594 -330.5594 -21.728767 -29.522799 -3.2344217 -32.42908 -330.5594 0 3600 -330.55962 -330.55962 -5.8132451 4.4471858 -12.99565 -8.8912713 -330.55962 0 3700 -330.55985 -330.55985 -3.5819546 -4.6172674 -2.1149268 -4.0136696 -330.55985 0 3800 -330.55986 -330.55986 -1.2026979 -0.1710665 -1.0595889 -2.3774382 -330.55986 0 3900 -330.55988 -330.55988 -0.19040575 1.6605116 1.5328218 -3.7645506 -330.55988 0 4000 -330.5599 -330.5599 -3.2123572 -4.4874222 -0.57158371 -4.5780658 -330.5599 0 4100 -330.5599 -330.5599 0.59822314 0.66136538 1.2077478 -0.074443723 -330.5599 0 4200 -330.5599 -330.5599 0.60173939 0.77354857 0.27013412 0.76153547 -330.5599 0 4300 -330.55991 -330.55991 0.42061718 0.39304067 0.51908422 0.34972666 -330.55991 0 4400 -330.55991 -330.55991 0.43229148 0.26143048 0.68879941 0.34664454 -330.55991 0 4500 -330.55991 -330.55991 -0.15579002 -0.019319195 -0.2215007 -0.22655017 -330.55991 0 4600 -330.55991 -330.55991 -0.30126693 -0.045476288 -0.38678026 -0.47154423 -330.55991 0 4700 -330.55991 -330.55991 -0.437363 -0.47287647 -0.28339889 -0.55581364 -330.55991 0 4800 -330.55991 -330.55991 0.062392171 0.30006948 0.0078084967 -0.12070146 -330.55991 0 4900 -330.55991 -330.55991 -0.10113975 -0.13882028 -0.10720466 -0.057394323 -330.55991 0 5000 -330.55991 -330.55991 0.017477024 0.022836458 0.013528308 0.016066306 -330.55991 0 5100 -330.55991 -330.55991 0.022687502 0.030688402 0.015995 0.021379105 -330.55991 0 5200 -330.55991 -330.55991 -0.00072548931 -0.0011791017 -0.00025709073 -0.0007402755 -330.55991 0 5300 -330.55991 -330.55991 4.5919919e-07 -3.3934751e-05 3.0160378e-05 5.1519709e-06 -330.55991 0 5395 -330.55991 -330.55991 -5.3077155e-05 -0.0001594645 2.999018e-05 -2.9757144e-05 -330.55991 0 Loop time of 2.28885 on 1 procs for 2713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.002498241 -330.559906997 -330.559906997 Force two-norm initial, final = 16.4344 2.05219e-07 Force max component initial, final = 14.8528 1.9694e-07 Final line search alpha, max atom move = 1 1.9694e-07 Iterations, force evaluations = 2713 5423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7615 | 1.7615 | 1.7615 | 0.0 | 76.96 Neigh | 0.24966 | 0.24966 | 0.24966 | 0.0 | 10.91 Comm | 0.077908 | 0.077908 | 0.077908 | 0.0 | 3.40 Output | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1993 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 668 Dangerous builds = 387 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5395 -330.52493 -330.52493 -407.37656 -207.33322 -213.77097 -801.0255 -330.52493 0 5400 -330.52607 -330.52607 -155.00704 -439.99108 -321.58009 296.55006 -330.52607 0 5500 -330.52781 -330.52781 -4.2996823 -38.720702 3.3189465 22.502709 -330.52781 0 5600 -330.52785 -330.52785 0.021922965 0.01894859 -0.060619919 0.10744022 -330.52785 0 5700 -330.52785 -330.52785 0.030326923 0.038535644 0.02332709 0.029118034 -330.52785 0 5800 -330.52785 -330.52785 -3.4341157e-06 0.00068578724 -0.00024050214 -0.00045558745 -330.52785 0 5900 -330.52785 -330.52785 -9.4476457e-09 -4.9393388e-08 3.4282786e-08 -1.3232335e-08 -330.52785 0 5930 -330.52785 -330.52785 -8.2084159e-09 -7.1448236e-10 -8.1092815e-09 -1.5801484e-08 -330.52785 0 Loop time of 0.484904 on 1 procs for 535 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 = -330.524932671 -330.527847204 -330.527847204 Force two-norm initial, final = 1.06312 2.4251e-11 Force max component initial, final = 0.991808 1.95687e-11 Final line search alpha, max atom move = 1 1.95687e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39227 | 0.39227 | 0.39227 | 0.0 | 80.90 Neigh | 0.038782 | 0.038782 | 0.038782 | 0.0 | 8.00 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 3.00 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.10 Other | | 0.0387 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 99 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 : 5930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5930 -330.30214 -330.30214 951.42061 -1119.1807 1617.8339 2355.6087 -330.30214 0 6000 -330.33842 -330.33842 -9.4701026 -10.229465 -3.5712753 -14.609567 -330.33842 0 6100 -330.3393 -330.3393 18.510155 2.1604655 14.653195 38.716805 -330.3393 0 6200 -330.3393 -330.3393 -0.029338419 0.41521974 -0.52517177 0.021936771 -330.3393 0 6300 -330.3393 -330.3393 -0.01426134 0.096403997 -0.03127315 -0.10791487 -330.3393 0 6400 -330.3393 -330.3393 -0.00020274914 -0.0016617342 3.3476527e-05 0.0010200103 -330.3393 0 6500 -330.3393 -330.3393 -0.00022030829 -6.6720379e-05 -0.0003996987 -0.00019450579 -330.3393 0 6600 -330.3393 -330.3393 -1.526757e-06 -2.9353966e-06 -1.8958904e-06 2.5101597e-07 -330.3393 0 6635 -330.3393 -330.3393 6.4834308e-09 1.8511044e-08 2.200789e-09 -1.2615403e-09 -330.3393 0 Loop time of 0.614409 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302139293 -330.339298683 -330.339298683 Force two-norm initial, final = 3.88806 1.38692e-10 Force max component initial, final = 2.91544 2.51456e-11 Final line search alpha, max atom move = 1 2.51456e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48955 | 0.48955 | 0.48955 | 0.0 | 79.68 Neigh | 0.049211 | 0.049211 | 0.049211 | 0.0 | 8.01 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 3.18 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.05528 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 117 Dangerous builds = 82 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6635 -330.33918 -330.33918 0.67695176 0.43746242 0.51997883 1.073414 -330.33918 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6635 -330.33918 -330.33918 0.67695176 0.43746242 0.51997883 1.073414 -330.33918 0 6700 -330.33918 -330.33918 0.05166865 -0.0058354241 0.090267407 0.070573968 -330.33918 0 6760 -330.33918 -330.33918 -4.9348809e-05 0.0013679688 -0.0011650841 -0.00035093113 -330.33918 0 Loop time of 0.096806 on 1 procs for 125 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 = -330.339182058 -330.339182145 -330.339182145 Force two-norm initial, final = 0.0018877 5.82985e-06 Force max component initial, final = 0.00132934 1.69412e-06 Final line search alpha, max atom move = 1 1.69412e-06 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084653 | 0.084653 | 0.084653 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002815 | 0.002815 | 0.002815 | 0.0 | 2.91 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.12 Other | | 0.009209 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6760 -330.33914 -330.33914 0.21986637 0.13567652 0.16729375 0.35662883 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6760 -330.33914 -330.33914 0.21986637 0.13567652 0.16729375 0.35662883 -330.33914 0 6800 -330.33914 -330.33914 -0.0021260089 0.013492806 0.034884996 -0.054755829 -330.33914 0 6900 -330.33914 -330.33914 0.020812044 0.02183051 0.01586902 0.024736604 -330.33914 0 6916 -330.33914 -330.33914 -0.0016203211 -0.0047999864 0.0024977032 -0.00255868 -330.33914 0 Loop time of 0.11717 on 1 procs for 156 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 = -330.339142761 -330.339142838 -330.339142838 Force two-norm initial, final = 0.00110687 7.42483e-06 Force max component initial, final = 0.000456532 5.9444e-06 Final line search alpha, max atom move = 1 5.9444e-06 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10272 | 0.10272 | 0.10272 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032871 | 0.0032871 | 0.0032871 | 0.0 | 2.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.12 Other | | 0.01099 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6916 -330.33918 -330.33918 -0.24006295 -0.17639798 -0.18066237 -0.36312851 -330.33918 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6916 -330.33918 -330.33918 -0.24006295 -0.17639798 -0.18066237 -0.36312851 -330.33918 0 6941 -330.33918 -330.33918 -0.004734426 -0.0077570691 0.0016324541 -0.008078663 -330.33918 0 Loop time of 0.0164509 on 1 procs for 25 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 = -330.339180693 -330.339180767 -330.339180767 Force two-norm initial, final = 0.00112303 6.12815e-05 Force max component initial, final = 0.000461106 1.67228e-05 Final line search alpha, max atom move = 1 1.67228e-05 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014528 | 0.014528 | 0.014528 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.12 Other | | 0.001462 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6941 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6941 -330.33915 -330.33915 0.17210417 0.11596815 0.13763016 0.26271418 -330.33915 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6941 -330.33915 -330.33915 0.17210417 0.11596815 0.13763016 0.26271418 -330.33915 0 7000 -330.33915 -330.33915 -0.0010086 0.0095262406 0.0066342952 -0.019186336 -330.33915 0 7100 -330.33915 -330.33915 3.7326692e-06 7.5315605e-06 6.9303989e-06 -3.2639518e-06 -330.33915 0 7200 -330.33915 -330.33915 -6.5851874e-09 -1.3097862e-08 -1.0795117e-08 4.1374173e-09 -330.33915 0 7300 -330.33915 -330.33915 2.5077794e-09 2.7024367e-09 2.9207751e-09 1.9001264e-09 -330.33915 0 7301 -330.33915 -330.33915 -4.0819857e-11 -1.1024891e-09 2.5088636e-10 7.291432e-10 -330.33915 0 Loop time of 0.293559 on 1 procs for 360 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339152128 -330.339152149 -330.339152149 Force two-norm initial, final = 0.000663628 2.52872e-12 Force max component initial, final = 0.000325351 1.36535e-12 Final line search alpha, max atom move = 1 1.36535e-12 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25628 | 0.25628 | 0.25628 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083582 | 0.0083582 | 0.0083582 | 0.0 | 2.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.13 Other | | 0.02846 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7301 -330.33914 -330.33914 0.062373012 0.047546351 0.047912859 0.091659826 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using '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) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7301 -330.33914 -330.33914 0.062373012 0.047546351 0.047912859 0.091659826 -330.33914 0 7400 -330.33914 -330.33914 -0.00059478538 -8.7457981e-05 -0.00068270577 -0.0010141924 -330.33914 0 7425 -330.33914 -330.33914 0.00012665318 -0.00030384453 0.00050792436 0.00017587971 -330.33914 0 Loop time of 0.0932441 on 1 procs for 124 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 = -330.339142819 -330.339142838 -330.339142838 Force two-norm initial, final = 0.000506997 1.02348e-06 Force max component initial, final = 0.000219303 6.29024e-07 Final line search alpha, max atom move = 1 6.29024e-07 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081618 | 0.081618 | 0.081618 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00263 | 0.00263 | 0.00263 | 0.0 | 2.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.12 Other | | 0.008863 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7425 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7425 -330.33915 -330.33915 -0.052224776 -0.029567996 -0.039287459 -0.087818873 -330.33915 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7425 -330.33915 -330.33915 -0.052224776 -0.029567996 -0.039287459 -0.087818873 -330.33915 0 7500 -330.33915 -330.33915 0.010027542 0.015846706 -0.0047026544 0.018938576 -330.33915 0 7600 -330.33915 -330.33915 0.0055154255 0.0064796516 0.0038966867 0.0061699383 -330.33915 0 7700 -330.33915 -330.33915 5.7370352e-05 0.00023093517 -0.00025714222 0.0001983181 -330.33915 0 7800 -330.33915 -330.33915 2.0032091e-08 1.3831091e-07 2.4086391e-07 -3.1907855e-07 -330.33915 0 7845 -330.33915 -330.33915 -1.5980995e-08 -1.4224719e-09 -5.3176791e-09 -4.1202835e-08 -330.33915 0 Loop time of 0.316626 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339152817 -330.339152836 -330.339152836 Force two-norm initial, final = 0.000502053 8.52972e-11 Force max component initial, final = 0.000216537 5.10264e-11 Final line search alpha, max atom move = 1 5.10264e-11 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27715 | 0.27715 | 0.27715 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089798 | 0.0089798 | 0.0089798 | 0.0 | 2.84 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.12 Other | | 0.03002 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7845 -330.33915 -330.33915 0.040606625 0.024176402 0.030963095 0.066680378 -330.33915 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7845 -330.33915 -330.33915 0.040606625 0.024176402 0.030963095 0.066680378 -330.33915 0 7900 -330.33915 -330.33915 0.021767652 0.011343108 0.0065923554 0.047367492 -330.33915 0 8000 -330.33915 -330.33915 -1.9657516e-05 -1.6533962e-05 -1.5630529e-05 -2.6808057e-05 -330.33915 0 8100 -330.33915 -330.33915 -5.1192784e-08 -5.7384247e-08 -5.7859147e-08 -3.833496e-08 -330.33915 0 8101 -330.33915 -330.33915 3.6409721e-08 1.7277943e-08 1.1536245e-08 8.0414974e-08 -330.33915 0 Loop time of 0.191246 on 1 procs for 256 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 = -330.339145418 -330.339145423 -330.339145423 Force two-norm initial, final = 0.000262065 1.33896e-10 Force max component initial, final = 0.000111259 9.95876e-11 Final line search alpha, max atom move = 1 9.95876e-11 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1675 | 0.1675 | 0.1675 | 0.0 | 87.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055599 | 0.0055599 | 0.0055599 | 0.0 | 2.91 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.12 Other | | 0.01789 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8101 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -330.33914 -330.33914 0.011931314 0.0049995171 0.0090177194 0.021776706 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8101 -330.33914 -330.33914 0.011931314 0.0049995171 0.0090177194 0.021776706 -330.33914 0 8163 -330.33914 -330.33914 8.343851e-05 0.0024507944 -0.0016454249 -0.00055505389 -330.33914 0 Loop time of 0.0538092 on 1 procs for 62 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 = -330.339142833 -330.339142838 -330.339142838 Force two-norm initial, final = 0.000244671 6.58426e-06 Force max component initial, final = 0.000105461 3.03511e-06 Final line search alpha, max atom move = 1 3.03511e-06 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04685 | 0.04685 | 0.04685 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 2.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.12 Other | | 0.005345 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8163 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8163 -330.33915 -330.33915 -0.016717023 -0.011859472 -0.014505522 -0.023786077 -330.33915 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8163 -330.33915 -330.33915 -0.016717023 -0.011859472 -0.014505522 -0.023786077 -330.33915 0 8200 -330.33915 -330.33915 -0.0040395514 0.0019338295 -0.021387363 0.0073348795 -330.33915 0 8300 -330.33915 -330.33915 0.00066377167 0.0015109851 0.0010179379 -0.00053760798 -330.33915 0 8400 -330.33915 -330.33915 1.024937e-08 6.7571172e-08 -1.514704e-07 1.1464733e-07 -330.33915 0 8496 -330.33915 -330.33915 -5.6689919e-09 -4.7729927e-09 -3.6157789e-09 -8.618204e-09 -330.33915 0 Loop time of 0.242016 on 1 procs for 333 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 = -330.339145075 -330.33914508 -330.33914508 Force two-norm initial, final = 0.000245085 2.0889e-11 Force max component initial, final = 0.000106356 1.0673e-11 Final line search alpha, max atom move = 1 1.0673e-11 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21258 | 0.21258 | 0.21258 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067244 | 0.0067244 | 0.0067244 | 0.0 | 2.78 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.12 Other | | 0.02236 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8496 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8496 -330.33914 -330.33914 0.012016354 0.0095587805 0.0091901567 0.017300124 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8496 -330.33914 -330.33914 0.012016354 0.0095587805 0.0091901567 0.017300124 -330.33914 0 8500 -330.33914 -330.33914 -0.018040963 0.034002242 -0.069984488 -0.018140645 -330.33914 0 8600 -330.33914 -330.33914 -0.0010631453 -0.0010898072 -0.00095079979 -0.0011488288 -330.33914 0 8700 -330.33914 -330.33914 -1.5528788e-06 4.4043603e-06 -9.5141403e-06 4.5114354e-07 -330.33914 0 8736 -330.33914 -330.33914 -3.953253e-08 2.5333492e-07 -1.883729e-07 -1.835596e-07 -330.33914 0 Loop time of 0.167712 on 1 procs for 240 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 = -330.339143354 -330.339143355 -330.339143355 Force two-norm initial, final = 0.000124583 5.00199e-10 Force max component initial, final = 5.4109e-05 3.13735e-10 Final line search alpha, max atom move = 1 3.13735e-10 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14759 | 0.14759 | 0.14759 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047259 | 0.0047259 | 0.0047259 | 0.0 | 2.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.12 Other | | 0.01515 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8736 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8736 -330.33914 -330.33914 0.0048334145 0.0047321417 0.0037166539 0.006051448 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8736 -330.33914 -330.33914 0.0048334145 0.0047321417 0.0037166539 0.006051448 -330.33914 0 8800 -330.33914 -330.33914 -0.00068773439 -0.0015127957 -0.0038701694 0.0033197619 -330.33914 0 8900 -330.33914 -330.33914 -1.4419826e-06 -7.8451975e-06 5.0104041e-06 -1.4911544e-06 -330.33914 0 9000 -330.33914 -330.33914 2.9129163e-08 6.684084e-08 -2.2432955e-08 4.2979603e-08 -330.33914 0 9070 -330.33914 -330.33914 -9.8392248e-09 -7.722046e-09 -1.2600471e-08 -9.1951579e-09 -330.33914 0 Loop time of 0.248604 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142837 -330.339142838 -330.339142838 Force two-norm initial, final = 0.000121877 2.36977e-11 Force max component initial, final = 5.26528e-05 1.56047e-11 Final line search alpha, max atom move = 1 1.56047e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21788 | 0.21788 | 0.21788 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070066 | 0.0070066 | 0.0070066 | 0.0 | 2.82 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.12 Other | | 0.02337 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9070 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9070 -330.33914 -330.33914 -0.0023473615 -9.2628926e-05 -0.0017508073 -0.0051986483 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9070 -330.33914 -330.33914 -0.0023473615 -9.2628926e-05 -0.0017508073 -0.0051986483 -330.33914 0 9100 -330.33914 -330.33914 0.014702536 -4.8746316e-05 0.0084060167 0.035750339 -330.33914 0 9200 -330.33914 -330.33914 5.0609773e-06 -1.2596797e-07 1.4578205e-06 1.3851079e-05 -330.33914 0 9256 -330.33914 -330.33914 5.4362723e-09 -2.876747e-08 9.5662402e-08 -5.0586115e-08 -330.33914 0 Loop time of 0.134659 on 1 procs for 186 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 = -330.339143526 -330.339143527 -330.339143527 Force two-norm initial, final = 0.00012156 3.11882e-10 Force max component initial, final = 5.19942e-05 1.1847e-10 Final line search alpha, max atom move = 1 1.1847e-10 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11832 | 0.11832 | 0.11832 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038688 | 0.0038688 | 0.0038688 | 0.0 | 2.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.03 Modify | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.13 Other | | 0.01226 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9256 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9256 -330.33914 -330.33914 0.0020761685 0.00064472175 0.0015650334 0.0040187503 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9256 -330.33914 -330.33914 0.0020761685 0.00064472175 0.0015650334 0.0040187503 -330.33914 0 9281 -330.33914 -330.33914 0.00011398623 0.00015454343 3.8680037e-05 0.00014873524 -330.33914 0 Loop time of 0.016422 on 1 procs for 25 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 = -330.339143031 -330.339143032 -330.339143032 Force two-norm initial, final = 6.09328e-05 2.78471e-06 Force max component initial, final = 2.61797e-05 6.71811e-07 Final line search alpha, max atom move = 1 6.71811e-07 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014528 | 0.014528 | 0.014528 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.11 Other | | 0.00142 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9281 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9281 -330.33914 -330.33914 0.00039772738 -0.00040208824 0.00023643583 0.0013588345 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9281 -330.33914 -330.33914 0.00039772738 -0.00040208824 0.00023643583 0.0013588345 -330.33914 0 9288 -330.33914 -330.33914 -0.002207544 -0.0028253907 -0.0036523458 -0.00014489542 -330.33914 0 Loop time of 0.00636888 on 1 procs for 7 steps with 116 atoms 125.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142837 -330.339142838 -330.339142838 Force two-norm initial, final = 6.05141e-05 1.19144e-05 Force max component initial, final = 2.57436e-05 4.52314e-06 Final line search alpha, max atom move = 1 4.52314e-06 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0055671 | 0.0055671 | 0.0055671 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.12 Other | | 0.0006127 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9288 -330.33914 -330.33914 -0.0037197901 -0.0045903302 -0.004820646 -0.0017483942 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9288 -330.33914 -330.33914 -0.0037197901 -0.0045903302 -0.004820646 -0.0017483942 -330.33914 0 9300 -330.33914 -330.33914 -0.0023013533 -0.025466674 -0.034687502 0.053250115 -330.33914 0 9331 -330.33914 -330.33914 0.0048358457 0.0073188906 0.0014712441 0.0057174025 -330.33914 0 Loop time of 0.029057 on 1 procs for 43 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142945 -330.339142946 -330.339142946 Force two-norm initial, final = 6.08883e-05 1.53996e-05 Force max component initial, final = 2.62234e-05 9.06387e-06 Final line search alpha, max atom move = 1 9.06387e-06 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025677 | 0.025677 | 0.025677 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 2.76 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.05 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.12 Other | | 0.002527 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9331 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9331 -330.33914 -330.33914 0.0058192807 0.0083530699 0.002227972 0.0068768001 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9331 -330.33914 -330.33914 0.0058192807 0.0083530699 0.002227972 0.0068768001 -330.33914 0 9400 -330.33914 -330.33914 -6.6386967e-05 -9.7828698e-06 -6.3487921e-05 -0.00012589011 -330.33914 0 9436 -330.33914 -330.33914 -1.4349977e-07 3.0777876e-06 -9.21215e-06 5.703863e-06 -330.33914 0 Loop time of 0.075511 on 1 procs for 105 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 = -330.339142854 -330.339142854 -330.339142854 Force two-norm initial, final = 3.75063e-05 1.55417e-08 Force max component initial, final = 1.43728e-05 1.14085e-08 Final line search alpha, max atom move = 1 1.14085e-08 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066295 | 0.066295 | 0.066295 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 2.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.11 Other | | 0.007008 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9436 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9436 -330.33914 -330.33914 0.0005325981 0.00073252879 0.0004060183 0.00045924722 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9436 -330.33914 -330.33914 0.0005325981 0.00073252879 0.0004060183 0.00045924722 -330.33914 0 9500 -330.33914 -330.33914 -1.6549654e-07 -6.406561e-05 -1.8728535e-05 8.2297655e-05 -330.33914 0 9600 -330.33914 -330.33914 5.670955e-08 7.968372e-08 5.8393517e-08 3.2051412e-08 -330.33914 0 9656 -330.33914 -330.33914 2.7064292e-08 2.1604997e-08 3.8598452e-08 2.0989427e-08 -330.33914 0 Loop time of 0.180112 on 1 procs for 220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142838 -330.339142838 -330.339142838 Force two-norm initial, final = 3.03681e-05 6.25084e-11 Force max component initial, final = 1.30267e-05 4.78011e-11 Final line search alpha, max atom move = 1 4.78011e-11 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15686 | 0.15686 | 0.15686 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051341 | 0.0051341 | 0.0051341 | 0.0 | 2.85 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.14 Other | | 0.01784 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9656 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9656 -330.33914 -330.33914 8.3221399e-05 0.00042692164 7.3627805e-05 -0.00025088525 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9656 -330.33914 -330.33914 8.3221399e-05 0.00042692164 7.3627805e-05 -0.00025088525 -330.33914 0 9700 -330.33914 -330.33914 0.00018068532 0.00018813222 0.00025556161 9.8362139e-05 -330.33914 0 9800 -330.33914 -330.33914 5.1091722e-08 6.1379985e-07 -2.5756715e-07 -2.0295753e-07 -330.33914 0 9849 -330.33914 -330.33914 -1.327195e-08 -2.4527582e-08 -1.0423177e-08 -4.8650922e-09 -330.33914 0 Loop time of 0.235435 on 1 procs for 193 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 = -330.339142897 -330.339142897 -330.339142897 Force two-norm initial, final = 3.0347e-05 3.62288e-11 Force max component initial, final = 1.29353e-05 3.03755e-11 Final line search alpha, max atom move = 1 3.03755e-11 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20152 | 0.20152 | 0.20152 | 0.0 | 85.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041478 | 0.0041478 | 0.0041478 | 0.0 | 1.76 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.08 Other | | 0.02954 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9849 -330.33914 -330.33914 1.4647077e-05 -0.00017631981 6.3454439e-06 0.0002139156 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9849 -330.33914 -330.33914 1.4647077e-05 -0.00017631981 6.3454439e-06 0.0002139156 -330.33914 0 9872 -330.33914 -330.33914 -0.0061233806 -0.0071676328 -0.0053030406 -0.0058994683 -330.33914 0 Loop time of 0.017843 on 1 procs for 23 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 = -330.339142858 -330.339142858 -330.339142858 Force two-norm initial, final = 1.51742e-05 1.32499e-05 Force max component initial, final = 6.45631e-06 8.87655e-06 Final line search alpha, max atom move = 1 8.87655e-06 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0161 | 0.0161 | 0.0161 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1458e-05 | 2.1458e-05 | 2.1458e-05 | 0.0 | 0.12 Other | | 0.00131 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9872 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9872 -330.33914 -330.33914 -0.006220467 -0.0074185475 -0.0053822468 -0.0058606066 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9872 -330.33914 -330.33914 -0.006220467 -0.0074185475 -0.0053822468 -0.0058606066 -330.33914 0 9900 -330.33914 -330.33914 -0.00015784573 0.00010557074 -0.0020733094 0.0014942014 -330.33914 0 10000 -330.33914 -330.33914 2.0084756e-06 2.1148584e-06 2.2085875e-06 1.701981e-06 -330.33914 0 10100 -330.33914 -330.33914 4.5304987e-09 -5.3097169e-09 1.3042594e-09 1.7596954e-08 -330.33914 0 10143 -330.33914 -330.33914 -1.9823459e-09 -1.5755295e-09 -2.8049605e-09 -1.5665478e-09 -330.33914 0 Loop time of 0.207823 on 1 procs for 271 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 = -330.339142838 -330.339142838 -330.339142838 Force two-norm initial, final = 2.02935e-05 5.21768e-12 Force max component initial, final = 9.18728e-06 3.47372e-12 Final line search alpha, max atom move = 1 3.47372e-12 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18278 | 0.18278 | 0.18278 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056753 | 0.0056753 | 0.0056753 | 0.0 | 2.73 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.11 Other | | 0.01908 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10143 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10143 -330.33914 -330.33914 -0.00020958903 -0.0003267112 -0.0001645741 -0.00013748179 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10143 -330.33914 -330.33914 -0.00020958903 -0.0003267112 -0.0001645741 -0.00013748179 -330.33914 0 10200 -330.33914 -330.33914 2.5060319e-05 2.3142033e-05 2.690828e-05 2.5130643e-05 -330.33914 0 10265 -330.33914 -330.33914 -2.2401139e-07 4.0699247e-06 1.2787489e-06 -6.0207077e-06 -330.33914 0 Loop time of 0.0869789 on 1 procs for 122 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142836 -330.339142836 -330.339142836 Force two-norm initial, final = 1.51791e-05 9.32042e-09 Force max component initial, final = 6.5015e-06 7.45617e-09 Final line search alpha, max atom move = 1 7.45617e-09 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076284 | 0.076284 | 0.076284 | 0.0 | 87.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 2.81 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.12 Other | | 0.008127 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09 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 ***********************************************************